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-2062
|
mp-2062
|
LaSi2
|
# generated using pymatgen
data_LaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55718014
_cell_length_b 7.55718014
_cell_length_c 7.55718014
_cell_angle_alpha 146.56203882
_cell_angle_beta 146.56203882
_cell_angle_gamma 48.01269584
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2
_chemical_formula_sum 'La2 Si4'
_cell_volume 130.51510189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.16671000 0.66671000 0.50000000 1
Si Si3 1 0.58329000 0.58329000 0.00000000 1
Si Si4 1 0.33329000 0.83329000 0.50000000 1
Si Si5 1 0.41671000 0.41671000 0.00000000 1
|
# generated using pymatgen
data_LaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34806600
_cell_length_b 4.34806600
_cell_length_c 13.80697399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2
_chemical_formula_sum 'La4 Si8'
_cell_volume 261.03020338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75000000 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
La La2 1 0.00000000 0.50000000 0.25000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.83331167 1.0
Si Si5 1 0.50000000 0.50000000 0.91668833 1.0
Si Si6 1 0.00000000 0.50000000 0.66668833 1.0
Si Si7 1 0.00000000 0.00000000 0.58331167 1.0
Si Si8 1 0.50000000 0.00000000 0.33331167 1.0
Si Si9 1 0.00000000 0.00000000 0.41668833 1.0
Si Si10 1 0.50000000 0.00000000 0.16668833 1.0
Si Si11 1 0.50000000 0.50000000 0.08331167 1.0
|
[
[
3.0292653785856034,
1.0368191964068518,
2.5277479854645692
],
[
0,
0,
0
],
[
0.4437261677389988,
2.765030905745649,
1.4769107142745297
],
[
2.209816887626051,
2.419065076288611,
-0.200332291322751
],
[
1.0748209870239986,
3.455884272695462,
3.57825777862015
],
[
1.5787220683410514,
1.7282117093387968,
5.255828262137695
]
] |
[
[
4.164261279187656,
0,
-1.2508420844783323
],
[
-0.37572232322055354,
4.147276785627407,
-1.2508420847067252
],
[
0,
0,
7.55718014
]
] |
[
57,
57,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.614855
| 0
| 0
| 141
| 141
|
[
"La",
"Si"
] |
mp-1220351
|
mp-1220351
|
NbVB4
|
# generated using pymatgen
data_NbVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06819764
_cell_length_b 3.06819764
_cell_length_c 6.35106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999231
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVB4
_chemical_formula_sum 'Nb1 V1 B4'
_cell_volume 51.77780236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66666700 0.33333300 0.73479700 1
B B3 1 0.66666700 0.33333300 0.26520300 1
B B4 1 0.33333300 0.66666700 0.73479700 1
B B5 1 0.33333300 0.66666700 0.26520300 1
|
# generated using pymatgen
data_NbVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06819764
_cell_length_b 3.06819764
_cell_length_c 6.35106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVB4
_chemical_formula_sum 'Nb1 V1 B4'
_cell_volume 51.77779823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.73479700 1.0
B B3 1 0.66666667 0.33333333 0.26520300 1.0
B B4 1 0.33333333 0.66666667 0.73479700 1.0
B B5 1 0.33333333 0.66666667 0.26520300 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.1755305
],
[
4.04557942826166e-16,
1.7714246647475278,
1.6843204303829995
],
[
4.04557942826166e-16,
1.7714246647475278,
4.666740569617
],
[
1.5340989983149138,
0.8857123323737639,
1.6843204303829997
],
[
1.5340989983149138,
0.8857123323737639,
4.666740569617
]
] |
[
[
3.0681979966298267,
0,
8.691497547795944e-16
],
[
-1.534098998314913,
2.6571369971212913,
1.878729209488732e-16
],
[
0,
0,
6.351061
]
] |
[
41,
23,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.705157
| 0
| 0.011188
| 191
| 191
|
[
"B",
"Nb",
"V"
] |
mp-759191
|
mp-759191
|
Li3(CoO2)4
|
# generated using pymatgen
data_Li3(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74708760
_cell_length_b 5.74708760
_cell_length_c 5.74708825
_cell_angle_alpha 60.29554548
_cell_angle_beta 60.29554548
_cell_angle_gamma 60.29554934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CoO2)4
_chemical_formula_sum 'Li3 Co4 O8'
_cell_volume 135.12119376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.73731300 0.73731300 0.73731300 1
O O8 1 0.26654100 0.26654100 0.71872000 1
O O9 1 0.26654100 0.71872000 0.26654100 1
O O10 1 0.28128000 0.73345900 0.73345900 1
O O11 1 0.71872000 0.26654100 0.26654100 1
O O12 1 0.73345900 0.28128000 0.73345900 1
O O13 1 0.73345900 0.73345900 0.28128000 1
O O14 1 0.26268700 0.26268700 0.26268700 1
|
# generated using pymatgen
data_Li3(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77274200
_cell_length_b 5.77274200
_cell_length_c 14.04590741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CoO2)4
_chemical_formula_sum 'Li9 Co12 O24'
_cell_volume 405.36358154
_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 0.16666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.16666667 0.16666667 1.0
Li Li2 1 0.83333333 0.16666667 0.16666667 1.0
Li Li3 1 0.83333333 0.66666667 0.16666667 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.50000000 0.00000000 0.50000000 1.0
Li Li7 1 0.66666667 0.83333333 0.83333333 1.0
Li Li8 1 0.16666667 0.83333333 0.83333333 1.0
Co Co9 1 0.50000000 0.50000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.00000000 1.0
Co Co11 1 0.16666667 0.33333333 0.33333333 1.0
Co Co12 1 0.33333333 0.66666667 0.16666667 1.0
Co Co13 1 0.16666667 0.83333333 0.33333333 1.0
Co Co14 1 0.66666667 0.83333333 0.33333333 1.0
Co Co15 1 0.83333333 0.66666667 0.66666667 1.0
Co Co16 1 1.00000000 1.00000000 0.50000000 1.0
Co Co17 1 0.83333333 0.16666667 0.66666667 1.0
Co Co18 1 0.33333333 0.16666667 0.66666667 1.0
Co Co19 1 0.50000000 0.00000000 0.00000000 1.0
Co Co20 1 0.66666667 0.33333333 0.83333333 1.0
O O21 1 0.33333333 0.66666667 0.40397967 1.0
O O22 1 0.18260700 0.36521400 0.08393400 1.0
O O23 1 0.18260700 0.81739300 0.08393400 1.0
O O24 1 0.03188067 0.51594033 0.24939933 1.0
O O25 1 0.63478600 0.81739300 0.08393400 1.0
O O26 1 0.48405967 0.51594033 0.24939933 1.0
O O27 1 0.48405967 0.96811933 0.24939933 1.0
O O28 1 0.33333333 0.66666667 0.92935367 1.0
O O29 1 0.00000000 0.00000000 0.73731300 1.0
O O30 1 0.84927367 0.69854733 0.41726733 1.0
O O31 1 0.84927367 0.15072633 0.41726733 1.0
O O32 1 0.69854733 0.84927367 0.58273267 1.0
O O33 1 0.30145267 0.15072633 0.41726733 1.0
O O34 1 0.15072633 0.84927367 0.58273267 1.0
O O35 1 0.15072633 0.30145267 0.58273267 1.0
O O36 1 0.00000000 0.00000000 0.26268700 1.0
O O37 1 0.66666667 0.33333333 0.07064633 1.0
O O38 1 0.51594033 0.03188067 0.75060067 1.0
O O39 1 0.51594033 0.48405967 0.75060067 1.0
O O40 1 0.36521400 0.18260700 0.91606600 1.0
O O41 1 0.96811933 0.48405967 0.75060067 1.0
O O42 1 0.81739300 0.18260700 0.91606600 1.0
O O43 1 0.81739300 0.63478600 0.91606600 1.0
O O44 1 0.66666667 0.33333333 0.59602033 1.0
|
[
[
0,
0,
2.873544125
],
[
0.8270021459015923,
2.354948824641922,
7.171004488586468
],
[
4.149944298295369,
4.709897649283844,
10.018836965759403
],
[
0.8270021459015923,
2.354948824641922,
4.297460363586468
],
[
4.149944298295369,
4.709897649283844,
7.145292840759403
],
[
3.3229421523937774,
2.354948824641922,
8.594920727172935
],
[
3.3229421523937774,
2.354948824641922,
5.721376602172936
],
[
1.7457874103717284,
1.2372288837974252,
3.0058625109900037
],
[
4.874483656305175,
3.454516819946079,
5.794077704709569
],
[
2.617260343913916,
3.4545168199460785,
7.105060280810737
],
[
2.519306655145652,
3.3850976384932845,
4.337692923535134
],
[
4.126577649641903,
1.3248000107905602,
7.105060280810738
],
[
4.028623960873639,
1.2553808293377653,
4.337692923535133
],
[
1.7714006484823797,
1.2553808293377648,
5.648675499636303
],
[
4.900096894415826,
3.4726687654864192,
8.436890693355869
]
] |
[
[
4.99188001298437,
0,
2.8478324771729358
],
[
1.6540042918031845,
4.709897649283844,
2.8478324771729358
],
[
0,
0,
5.74708825
]
] |
[
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.588302
| 0
| 0.052428
| 166
| 166
|
[
"Co",
"Li",
"O"
] |
mp-1228813
|
mp-1228813
|
AlV3
|
# generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64157121
_cell_length_b 2.64157121
_cell_length_c 8.47142491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.49642377
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV3
_chemical_formula_sum 'Al1 V3'
_cell_volume 56.05918288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.25778700 1
V V2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.50000000 0.50000000 0.74221300 1
|
# generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08680800
_cell_length_b 4.28756460
_cell_length_c 8.47142491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV3
_chemical_formula_sum 'Al2 V6'
_cell_volume 112.11836593
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
V V2 1 0.50000000 0.00000000 0.25778700 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.50000000 0.00000000 0.74221300 1.0
V V5 1 0.00000000 0.50000000 0.25778700 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.00000000 0.50000000 0.74221300 1.0
|
[
[
0,
0,
0
],
[
0.9017723625267201,
1.2525583886618796,
6.28760169672583
],
[
0,
0,
4.235712455
],
[
0.9017723625267201,
1.2525583886618796,
2.18382321327417
]
] |
[
[
2.64157121,
0,
1.6174958635231503e-16
],
[
-0.8380264849465597,
2.5051167773237593,
1.6174958635231503e-16
],
[
0,
0,
8.47142491
]
] |
[
13,
23,
23,
23
] |
[
1,
1,
1
] | -0.091732
| 0
| 0.042512
| 65
| 65
|
[
"Al",
"V"
] |
mp-11417
|
mp-11417
|
TbGa
|
# generated using pymatgen
data_TbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89803674
_cell_length_b 5.89803674
_cell_length_c 4.09467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.66057094
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa
_chemical_formula_sum 'Tb2 Ga2'
_cell_volume 97.75975415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86062700 0.13937300 0.75000000 1
Tb Tb1 1 0.13937300 0.86062700 0.25000000 1
Ga Ga2 1 0.57562900 0.42437100 0.75000000 1
Ga Ga3 1 0.42437100 0.57562900 0.25000000 1
|
# generated using pymatgen
data_TbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35576600
_cell_length_b 10.96241999
_cell_length_c 4.09467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa
_chemical_formula_sum 'Tb4 Ga4'
_cell_volume 195.51950808
_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 0.13937300 0.25000000 1.0
Tb Tb1 1 0.50000000 0.36062700 0.75000000 1.0
Tb Tb2 1 0.50000000 0.63937300 0.25000000 1.0
Tb Tb3 1 0.00000000 0.86062700 0.75000000 1.0
Ga Ga4 1 0.00000000 0.42437100 0.25000000 1.0
Ga Ga5 1 0.50000000 0.07562900 0.75000000 1.0
Ga Ga6 1 0.50000000 0.92437100 0.25000000 1.0
Ga Ga7 1 0.00000000 0.57562900 0.75000000 1.0
|
[
[
1.0236680000000005,
0.564172815924671,
1.4198878820166487
],
[
3.0710040000000007,
3.483761977217977,
2.869757942157536
],
[
1.0236680000000007,
1.7178261361007385,
4.323357037441163
],
[
3.0710040000000007,
2.3301086570419094,
-0.033711213266978624
]
] |
[
[
4.094672,
0,
2.5072634791791455e-16
],
[
6.5095756252668e-16,
4.047934793142647,
-1.6083909158258154
],
[
0,
0,
5.89803674
]
] |
[
65,
65,
31,
31
] |
[
1,
1,
1
] | -0.627503
| 0
| 0
| 63
| 63
|
[
"Ga",
"Tb"
] |
mp-1209950
|
mp-1209950
|
NaYb(Pd3O4)2
|
# generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(Pd3O4)2
_chemical_formula_sum 'Na1 Yb1 Pd6 O8'
_cell_volume 193.50574489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25126300 0.00000000 0.50000000 1
Pd Pd3 1 0.74873700 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.25126300 0.00000000 1
Pd Pd5 1 0.50000000 0.74873700 0.00000000 1
Pd Pd6 1 0.00000000 0.50000000 0.25126300 1
Pd Pd7 1 0.00000000 0.50000000 0.74873700 1
O O8 1 0.24300200 0.24300200 0.24300200 1
O O9 1 0.75699800 0.75699800 0.75699800 1
O O10 1 0.75699800 0.75699800 0.24300200 1
O O11 1 0.75699800 0.24300200 0.75699800 1
O O12 1 0.24300200 0.24300200 0.75699800 1
O O13 1 0.24300200 0.75699800 0.24300200 1
O O14 1 0.24300200 0.75699800 0.75699800 1
O O15 1 0.75699800 0.24300200 0.24300200 1
|
# generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(Pd3O4)2
_chemical_formula_sum 'Na1 Yb1 Pd6 O8'
_cell_volume 193.50574489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.25126300 0.00000000 0.50000000 1.0
Pd Pd3 1 0.74873700 0.00000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.25126300 0.00000000 1.0
Pd Pd5 1 0.50000000 0.74873700 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25126300 1.0
Pd Pd7 1 0.00000000 0.50000000 0.74873700 1.0
O O8 1 0.24300200 0.24300200 0.24300200 1.0
O O9 1 0.75699800 0.75699800 0.75699800 1.0
O O10 1 0.75699800 0.75699800 0.24300200 1.0
O O11 1 0.75699800 0.24300200 0.75699800 1.0
O O12 1 0.24300200 0.24300200 0.75699800 1.0
O O13 1 0.24300200 0.75699800 0.24300200 1.0
O O14 1 0.24300200 0.75699800 0.75699800 1.0
O O15 1 0.75699800 0.24300200 0.24300200 1.0
|
[
[
2.89202,
2.89202,
2.8920200000000005
],
[
0,
0,
0
],
[
1.45331524252,
0,
2.89202
],
[
4.33072475748,
0,
2.8920200000000005
],
[
2.89202,
1.45331524252,
2.6607504479871527e-16
],
[
2.8920199999999996,
4.33072475748,
4.422655624153104e-16
],
[
-1.7708515180350642e-16,
2.89202,
1.4533152425200002
],
[
-1.7708515180350642e-16,
2.89202,
4.3307247574800005
],
[
1.40553328808,
1.40553328808,
1.4055332880800002
],
[
4.37850671192,
4.37850671192,
4.37850671192
],
[
4.37850671192,
4.37850671192,
1.4055332880800004
],
[
4.37850671192,
1.40553328808,
4.37850671192
],
[
1.40553328808,
1.40553328808,
4.37850671192
],
[
1.4055332880799998,
4.37850671192,
1.4055332880800004
],
[
1.4055332880799998,
4.37850671192,
4.37850671192
],
[
4.37850671192,
1.40553328808,
1.4055332880800004
]
] |
[
[
5.78404,
0,
3.5417030360701284e-16
],
[
-3.5417030360701284e-16,
5.78404,
3.5417030360701284e-16
],
[
0,
0,
5.78404
]
] |
[
11,
70,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.373102
| 0
| 0
| 200
| 200
|
[
"Na",
"O",
"Pd",
"Yb"
] |
mp-7472
|
mp-7472
|
RbAuO2
|
# generated using pymatgen
data_RbAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64179613
_cell_length_b 6.64179613
_cell_length_c 6.13360500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.88998771
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuO2
_chemical_formula_sum 'Rb2 Au2 O4'
_cell_volume 184.91098935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30206600 0.69793400 0.75000000 1
Rb Rb1 1 0.69793400 0.30206600 0.25000000 1
Au Au2 1 0.99755600 0.00244400 0.25000000 1
Au Au3 1 0.00244400 0.99755600 0.75000000 1
O O4 1 0.89093400 0.10906600 0.50463600 1
O O5 1 0.10906600 0.89093400 0.49536400 1
O O6 1 0.89093400 0.10906600 0.99536400 1
O O7 1 0.10906600 0.89093400 0.00463600 1
|
# generated using pymatgen
data_RbAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88031600
_cell_length_b 12.35460801
_cell_length_c 6.13360500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuO2
_chemical_formula_sum 'Rb4 Au4 O8'
_cell_volume 369.82197919
_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 0.00000000 0.69793400 0.75000000 1.0
Rb Rb1 1 0.50000000 0.80206600 0.25000000 1.0
Rb Rb2 1 0.50000000 0.19793400 0.75000000 1.0
Rb Rb3 1 0.00000000 0.30206600 0.25000000 1.0
Au Au4 1 0.50000000 0.50244400 0.25000000 1.0
Au Au5 1 0.00000000 0.99755600 0.75000000 1.0
Au Au6 1 0.00000000 0.00244400 0.25000000 1.0
Au Au7 1 0.50000000 0.49755600 0.75000000 1.0
O O8 1 0.50000000 0.60906600 0.50463600 1.0
O O9 1 0.00000000 0.89093400 0.49536400 1.0
O O10 1 0.50000000 0.60906600 0.99536400 1.0
O O11 1 0.00000000 0.89093400 0.00463600 1.0
O O12 1 0.00000000 0.10906600 0.50463600 1.0
O O13 1 0.50000000 0.39093400 0.49536400 1.0
O O14 1 0.00000000 0.10906600 0.99536400 1.0
O O15 1 0.50000000 0.39093400 0.00463600 1.0
|
[
[
1.371081346702201,
4.60020375,
3.470917165010921
],
[
3.167931142959663,
1.53340125,
1.3778787114079452
],
[
4.527919143137129,
1.53340125,
4.820712869555179
],
[
0.011093346524734305,
4.60020375,
0.028083006863688764
],
[
4.0439605534644025,
3.0952378927799997,
3.595562968646787
],
[
0.49505193619746074,
3.03836710722,
1.2532329077720805
],
[
4.0439605534644025,
6.105169607220001,
3.595562968646787
],
[
0.49505193619746024,
0.028435392780000002,
1.2532329077720803
]
] |
[
[
4.539012489661863,
0,
-1.7930002535811336
],
[
9.863589124669865e-16,
6.133605,
3.7557498652421007e-16
],
[
0,
0,
6.64179613
]
] |
[
37,
37,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.136231
| 1.4994
| 0
| 63
| 63
|
[
"Rb",
"Au",
"O"
] |
mp-1005689
|
mp-1005689
|
Sm6GaCo2
|
# generated using pymatgen
data_Sm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44403970
_cell_length_b 8.44403970
_cell_length_c 8.44403970
_cell_angle_alpha 112.14276278
_cell_angle_beta 109.15890969
_cell_angle_gamma 107.15124324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6GaCo2
_chemical_formula_sum 'Sm12 Ga2 Co4'
_cell_volume 462.58288205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56646900 0.26250100 0.30396700 1
Sm Sm1 1 0.18013200 0.21880700 0.39893900 1
Sm Sm2 1 0.18013200 0.78119300 0.96132500 1
Sm Sm3 1 0.67451500 0.48762400 0.81310900 1
Sm Sm4 1 0.67451500 0.86140600 0.18689100 1
Sm Sm5 1 0.95853400 0.26250100 0.69603300 1
Sm Sm6 1 0.04146600 0.73749900 0.30396700 1
Sm Sm7 1 0.32548500 0.51237600 0.18689100 1
Sm Sm8 1 0.32548500 0.13859400 0.81310900 1
Sm Sm9 1 0.81986800 0.21880700 0.03867500 1
Sm Sm10 1 0.81986800 0.78119300 0.60106100 1
Sm Sm11 1 0.43353100 0.73749900 0.69603300 1
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1
Ga Ga13 1 0.50000000 0.00000000 0.50000000 1
Co Co14 1 0.88682600 0.88682600 0.00000000 1
Co Co15 1 0.33464500 0.50000000 0.83464500 1
Co Co16 1 0.66535500 0.50000000 0.16535500 1
Co Co17 1 0.11317400 0.11317400 0.00000000 1
|
# generated using pymatgen
data_Sm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42624400
_cell_length_b 9.78788200
_cell_length_c 10.02748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6GaCo2
_chemical_formula_sum 'Sm24 Ga4 Co8'
_cell_volume 925.16576529
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.30396750 0.26250150 1.0
Sm Sm1 1 0.21880700 0.18013200 0.00000000 1.0
Sm Sm2 1 0.78119300 0.18013200 0.00000000 1.0
Sm Sm3 1 0.31310900 0.50000000 0.17451500 1.0
Sm Sm4 1 0.18689100 0.00000000 0.67451500 1.0
Sm Sm5 1 0.00000000 0.69603250 0.26250150 1.0
Sm Sm6 1 0.50000000 0.80396750 0.23749850 1.0
Sm Sm7 1 0.18689100 0.00000000 0.32548500 1.0
Sm Sm8 1 0.31310900 0.50000000 0.82548500 1.0
Sm Sm9 1 0.71880700 0.31986800 0.50000000 1.0
Sm Sm10 1 0.28119300 0.31986800 0.50000000 1.0
Sm Sm11 1 0.50000000 0.19603250 0.23749850 1.0
Sm Sm12 1 0.50000000 0.80396750 0.76250150 1.0
Sm Sm13 1 0.71880700 0.68013200 0.50000000 1.0
Sm Sm14 1 0.28119300 0.68013200 0.50000000 1.0
Sm Sm15 1 0.81310900 0.00000000 0.67451500 1.0
Sm Sm16 1 0.68689100 0.50000000 0.17451500 1.0
Sm Sm17 1 0.50000000 0.19603250 0.76250150 1.0
Sm Sm18 1 0.00000000 0.30396750 0.73749850 1.0
Sm Sm19 1 0.68689100 0.50000000 0.82548500 1.0
Sm Sm20 1 0.81310900 0.00000000 0.32548500 1.0
Sm Sm21 1 0.21880700 0.81986800 0.00000000 1.0
Sm Sm22 1 0.78119300 0.81986800 0.00000000 1.0
Sm Sm23 1 0.00000000 0.69603250 0.73749850 1.0
Ga Ga24 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga25 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga26 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga27 1 0.50000000 0.00000000 0.50000000 1.0
Co Co28 1 0.00000000 0.00000000 0.88682600 1.0
Co Co29 1 0.50000000 0.33464500 0.00000000 1.0
Co Co30 1 0.00000000 0.16535500 0.50000000 1.0
Co Co31 1 0.00000000 0.00000000 0.11317400 1.0
Co Co32 1 0.50000000 0.50000000 0.38682600 1.0
Co Co33 1 0.00000000 0.83464500 0.50000000 1.0
Co Co34 1 0.50000000 0.66535500 0.00000000 1.0
Co Co35 1 0.50000000 0.50000000 0.61317400 1.0
|
[
[
-0.6983575763883422,
5.065197966960245,
-2.3286737275010427
],
[
2.2555451413519294,
1.5027847825440475,
-0.12936780247740207
],
[
4.359929510348639,
5.365298882713681,
-3.088276699697808
],
[
5.898764642957303,
0.9518751875027289,
0.1499716381425886
],
[
-0.6789267199214364,
3.5190412360700956,
0.9546175792723788
],
[
2.428890315969196,
5.065204835043909,
-0.1045656682725441
],
[
1.3129958067235974,
1.8028788302138194,
3.2872565843049384
],
[
-2.1568785202645113,
5.916208477754999,
3.032719277889805
],
[
4.42081284261423,
3.3490424291876333,
2.2280733367600147
],
[
-0.618043387655846,
1.5027847825440477,
6.270967615730203
],
[
1.486340981340863,
5.365298882713682,
3.3120587185097956
],
[
4.440243699081134,
1.8028856982974846,
5.511364643533437
],
[
1.8709430613463964,
3.4340418326288646,
-2.6306743919838023
],
[
-0.24628439810275668,
6.868083665257728,
0.34629277218177945
],
[
-0.4792302009913975,
0.7772885007318797,
0.6738305636745515
],
[
4.5401857092096485,
3.4340418326288633,
-0.7323014782860248
],
[
-0.798299586516857,
3.4340418326288655,
3.9149923943184195
],
[
-3.7552247179069083,
6.090795164525851,
5.280103764656613
]
] |
[
[
7.976341041591098,
0,
-2.7712434122987712
],
[
-4.234454918898305,
6.868083665257729,
-2.490105371668835
],
[
0,
0,
8.4440397
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.219254
| 0
| 0
| 71
| 71
|
[
"Co",
"Ga",
"Sm"
] |
mp-753711
|
mp-753711
|
Ca3(PO4)2
|
# generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27190972
_cell_length_b 5.27190972
_cell_length_c 7.23381342
_cell_angle_alpha 89.71337223
_cell_angle_beta 89.71337223
_cell_angle_gamma 115.55942578
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(PO4)2
_chemical_formula_sum 'Ca3 P2 O8'
_cell_volume 181.36656506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31171900 0.68828100 0.00000000 1
Ca Ca1 1 0.98664100 0.00297800 0.27298100 1
Ca Ca2 1 0.99702200 0.01335900 0.72701900 1
P P3 1 0.34851700 0.65148300 0.50000000 1
P P4 1 0.65267900 0.34732100 0.00000000 1
O O5 1 0.67450500 0.77793600 0.50594600 1
O O6 1 0.22206400 0.32549500 0.49405400 1
O O7 1 0.26408600 0.75953400 0.31942500 1
O O8 1 0.24046600 0.73591400 0.68057500 1
O O9 1 0.73112400 0.22981800 0.82850000 1
O O10 1 0.77018200 0.26887600 0.17149900 1
O O11 1 0.76971100 0.68066300 0.99155700 1
O O12 1 0.31933700 0.23028900 0.00844300 1
|
# generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62171000
_cell_length_b 8.92011800
_cell_length_c 7.23381342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53759144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(PO4)2
_chemical_formula_sum 'Ca6 P4 O16'
_cell_volume 362.73313014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18828100 0.00000000 1.0
Ca Ca1 1 0.50519050 0.50816850 0.27298100 1.0
Ca Ca2 1 0.49480950 0.50816850 0.72701900 1.0
Ca Ca3 1 0.00000000 0.68828100 0.00000000 1.0
Ca Ca4 1 0.00519050 0.00816850 0.27298100 1.0
Ca Ca5 1 0.99480950 0.00816850 0.72701900 1.0
P P6 1 0.50000000 0.15148300 0.50000000 1.0
P P7 1 0.50000000 0.84732100 0.00000000 1.0
P P8 1 0.00000000 0.65148300 0.50000000 1.0
P P9 1 0.00000000 0.34732100 0.00000000 1.0
O O10 1 0.27377950 0.05171550 0.50594600 1.0
O O11 1 0.72622050 0.05171550 0.49405400 1.0
O O12 1 0.48819000 0.24772400 0.31942500 1.0
O O13 1 0.51181000 0.24772400 0.68057500 1.0
O O14 1 0.51952900 0.74934700 0.82850000 1.0
O O15 1 0.48047100 0.74934700 0.17150000 1.0
O O16 1 0.27481300 0.95547600 0.99155700 1.0
O O17 1 0.72518700 0.95547600 0.00844300 1.0
O O18 1 0.77377950 0.55171550 0.50594600 1.0
O O19 1 0.22622050 0.55171550 0.49405400 1.0
O O20 1 0.98819000 0.74772400 0.31942500 1.0
O O21 1 0.01181000 0.74772400 0.68057500 1.0
O O22 1 0.01952900 0.24934700 0.82850000 1.0
O O23 1 0.98047100 0.24934700 0.17150000 1.0
O O24 1 0.77481300 0.45547600 0.99155700 1.0
O O25 1 0.22518700 0.45547600 0.00844300 1.0
|
[
[
0.07769415247511771,
3.2733555137396704,
0.0263731366749874
],
[
5.1946431055256586,
0.01416289672374617,
2.000792978348184
],
[
5.2257563504582905,
0.06353328990346711,
5.28576671500179
],
[
0.3553922394355385,
3.0983500491189813,
3.643279846674987
],
[
2.650767138235896,
1.6518037115474289,
0.0263731366749874
],
[
1.7863061303220984,
3.699740505602485,
3.6982243896006755
],
[
0.43027996226840937,
1.5480027095687574,
3.5883353037492993
],
[
-0.3354994964376647,
3.6122235057668988,
2.3376569218467504
],
[
-0.40629179441558433,
3.4998905236933977,
4.948902771503224
],
[
3.331602176830193,
1.092978038703122,
6.018557473172736
],
[
3.4486642248582036,
1.2787317056729266,
1.2679949863638191
],
[
2.509485157675306,
3.237125511308005,
7.210989245026788
],
[
1.1596540649781093,
1.0952180401661455,
0.07557044832318663
]
] |
[
[
5.271843752757891,
0,
0.0263731366749874
],
[
-2.2747100534386675,
4.755841747396296,
0.0263731366749874
],
[
0,
0,
7.23381342
]
] |
[
20,
20,
20,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.249863
| 4.5064
| 0.076129
| 5
| 5
|
[
"Ca",
"O",
"P"
] |
mp-20187
|
mp-20187
|
LiInSe2
|
# generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34403164
_cell_length_b 7.34403164
_cell_length_c 7.34403164
_cell_angle_alpha 131.44727240
_cell_angle_beta 131.44727240
_cell_angle_gamma 71.10341355
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInSe2
_chemical_formula_sum 'Li2 In2 Se4'
_cell_volume 217.89425349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.61770700 0.62500000 0.49270700 1
Se Se5 1 0.37500000 0.86770700 0.99270700 1
Se Se6 1 0.13229300 0.12500000 0.50729300 1
Se Se7 1 0.87500000 0.38229300 0.00729300 1
|
# generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03882600
_cell_length_b 6.03882600
_cell_length_c 11.95007799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInSe2
_chemical_formula_sum 'Li4 In4 Se8'
_cell_volume 435.78850629
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.25000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
In In6 1 0.50000000 0.00000000 0.75000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.75000000 0.74270700 0.87500000 1.0
Se Se9 1 0.25729300 0.75000000 0.12500000 1.0
Se Se10 1 0.25000000 0.25729300 0.87500000 1.0
Se Se11 1 0.74270700 0.25000000 0.12500000 1.0
Se Se12 1 0.25000000 0.24270700 0.37500000 1.0
Se Se13 1 0.75729300 0.25000000 0.62500000 1.0
Se Se14 1 0.75000000 0.75729300 0.37500000 1.0
Se Se15 1 0.24270700 0.75000000 0.62500000 1.0
|
[
[
0.5363642369575907,
4.042300074649002,
1.1892229067917826
],
[
2.1925196558804254,
2.694866716432667,
4.861238726595593
],
[
0,
0,
0
],
[
3.8486750748032605,
1.3474333582163336,
1.189222906399403
],
[
3.2603984320424093,
0.6737166791081666,
3.6640360534708245
],
[
1.6362231048202462,
2.0604573632503875,
-0.04419378376790182
],
[
0.028381051778228694,
3.3685833955408344,
3.6278220364225646
],
[
3.8450760348808166,
4.676709427831281,
-2.490772679743114
]
] |
[
[
5.504830493726095,
0,
-2.4827929137967857
],
[
-1.119791181965244,
5.389733432865335,
-2.482792913012027
],
[
0,
0,
7.34403164
]
] |
[
3,
3,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.106468
| 1.9459
| 0
| 122
| 122
|
[
"In",
"Li",
"Se"
] |
mp-1103994
|
mp-1103994
|
Na5(CN2)3
|
# generated using pymatgen
data_Na5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27847460
_cell_length_b 6.27847460
_cell_length_c 6.27847460
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5(CN2)3
_chemical_formula_sum 'Na5 C3 N6'
_cell_volume 190.51998295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.50000000 0.00000000 0.00000000 1
Na Na4 1 0.50000000 0.50000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
C C6 1 0.50000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.50000000 0.50000000 1
N N8 1 0.67092100 0.67092100 0.00000000 1
N N9 1 0.32907900 0.00000000 0.32907900 1
N N10 1 0.00000000 0.32907900 0.32907900 1
N N11 1 0.32907900 0.32907900 0.00000000 1
N N12 1 0.67092100 0.00000000 0.67092100 1
N N13 1 0.00000000 0.67092100 0.67092100 1
|
# generated using pymatgen
data_Na5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24975800
_cell_length_b 7.24975800
_cell_length_c 7.24975800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5(CN2)3
_chemical_formula_sum 'Na10 C6 N12'
_cell_volume 381.03996609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.25000000 0.25000000 0.25000000 1.0
Na Na2 1 0.75000000 0.25000000 0.75000000 1.0
Na Na3 1 0.25000000 0.75000000 0.75000000 1.0
Na Na4 1 0.25000000 0.25000000 0.75000000 1.0
Na Na5 1 0.50000000 0.50000000 0.50000000 1.0
Na Na6 1 0.75000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.75000000 0.25000000 0.25000000 1.0
Na Na9 1 0.75000000 0.75000000 0.25000000 1.0
C C10 1 0.00000000 0.00000000 0.50000000 1.0
C C11 1 0.50000000 0.00000000 0.00000000 1.0
C C12 1 0.00000000 0.50000000 0.00000000 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
C C14 1 0.00000000 0.50000000 0.50000000 1.0
C C15 1 0.50000000 0.00000000 0.50000000 1.0
N N16 1 0.00000000 0.00000000 0.32907900 1.0
N N17 1 0.32907900 0.00000000 0.00000000 1.0
N N18 1 0.00000000 0.32907900 0.00000000 1.0
N N19 1 0.00000000 0.00000000 0.67092100 1.0
N N20 1 0.67092100 0.00000000 0.00000000 1.0
N N21 1 0.00000000 0.67092100 0.00000000 1.0
N N22 1 0.50000000 0.50000000 0.82907900 1.0
N N23 1 0.82907900 0.50000000 0.50000000 1.0
N N24 1 0.50000000 0.82907900 0.50000000 1.0
N N25 1 0.50000000 0.50000000 0.17092100 1.0
N N26 1 0.17092100 0.50000000 0.50000000 1.0
N N27 1 0.50000000 0.17092100 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4798506553428843,
2.5631765220997584,
1.0464124331013593
],
[
-1.4798506553428843,
2.5631765220997584,
-1.0464124331013596
],
[
2.9597013106857686,
5.126353044199517,
-1.0464124337972813
],
[
2.9597013106857686,
2.7343482209241954e-16,
5.232062166202718
],
[
-1.479850655342884,
2.5631765220997584,
2.0928248668986393
],
[
1.4798506553428843,
2.5631765220997584,
4.185649733101358
],
[
0,
5.126353044199517,
0
],
[
3.933676858304931,
3.439377910767384,
0.7154154374544435
],
[
1.9857257630666065,
3.439377910767384,
3.4702342949509943
],
[
3.971451526133213,
1.5417434464750498e-16,
2.8082403041151895
],
[
4.945427073752375,
1.6869751334321328,
-0.7154154388462854
],
[
0.973975547619162,
1.6869751334321328,
4.901065171251724
],
[
1.9479510952383239,
3.4696728694852434e-16,
1.3774094282902491
]
] |
[
[
5.919402621371537,
0,
-2.0928248675945604
],
[
-2.9597013106857686,
5.126353044199517,
-2.0928248662027196
],
[
0,
0,
6.278474599999999
]
] |
[
11,
11,
11,
11,
11,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.499273
| 0
| 0.050573
| 229
| 229
|
[
"C",
"N",
"Na"
] |
mp-756140
|
mp-756140
|
Li3MnV4O12
|
# generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03330700
_cell_length_b 5.41054283
_cell_length_c 7.37951731
_cell_angle_alpha 94.94708049
_cell_angle_beta 90.93610473
_cell_angle_gamma 90.97715479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li3 Mn1 V4 O12'
_cell_volume 200.15607524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50181200 0.06819100 0.20913100 1
Li Li1 1 0.00307100 0.57532300 0.21333300 1
Li Li2 1 0.49522600 0.06613000 0.71745000 1
Mn Mn3 1 0.00100300 0.58960100 0.70771500 1
V V4 1 0.99782500 0.01894200 0.99747000 1
V V5 1 0.49029800 0.48781000 0.49856900 1
V V6 1 0.99558100 0.00200900 0.48360400 1
V V7 1 0.50800700 0.50688200 0.00551800 1
O O8 1 0.29201800 0.76825300 0.59262400 1
O O9 1 0.11996500 0.96133300 0.26479300 1
O O10 1 0.30884300 0.15518300 0.96386300 1
O O11 1 0.19359000 0.26440800 0.58134000 1
O O12 1 0.80998700 0.27211400 0.08013900 1
O O13 1 0.38542800 0.46397400 0.26869400 1
O O14 1 0.63689200 0.45808400 0.75781600 1
O O15 1 0.17078300 0.64466700 0.94913000 1
O O16 1 0.82957700 0.66176000 0.47413300 1
O O17 1 0.69152900 0.77496600 0.07763700 1
O O18 1 0.87297900 0.97199200 0.77476000 1
O O19 1 0.69558700 0.14757800 0.45268100 1
|
# generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03330700
_cell_length_b 5.41054283
_cell_length_c 7.37951731
_cell_angle_alpha 94.94708049
_cell_angle_beta 90.93610473
_cell_angle_gamma 90.97715479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li3 Mn1 V4 O12'
_cell_volume 200.15607510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50181200 0.06819100 0.20913100 1.0
Li Li1 1 0.00307100 0.57532300 0.21333300 1.0
Li Li2 1 0.49522600 0.06613000 0.71745000 1.0
Mn Mn3 1 0.00100300 0.58960100 0.70771500 1.0
V V4 1 0.99782500 0.01894200 0.99747000 1.0
V V5 1 0.49029800 0.48781000 0.49856900 1.0
V V6 1 0.99558100 0.00200900 0.48360400 1.0
V V7 1 0.50800700 0.50688200 0.00551800 1.0
O O8 1 0.29201800 0.76825300 0.59262400 1.0
O O9 1 0.11996500 0.96133300 0.26479300 1.0
O O10 1 0.30884300 0.15518300 0.96386300 1.0
O O11 1 0.19359000 0.26440800 0.58134000 1.0
O O12 1 0.80998700 0.27211400 0.08013900 1.0
O O13 1 0.38542800 0.46397400 0.26869400 1.0
O O14 1 0.63689200 0.45808400 0.75781600 1.0
O O15 1 0.17078300 0.64466700 0.94913000 1.0
O O16 1 0.82957700 0.66176000 0.47413300 1.0
O O17 1 0.69152900 0.77496600 0.07763700 1.0
O O18 1 0.87297900 0.97199200 0.77476000 1.0
O O19 1 0.69558700 0.14757800 0.45268100 1.0
|
[
[
2.5186240589067923,
0.36751276296537827,
1.4702046472116248
],
[
-0.04202302710657358,
3.100681106414781,
1.305607017646991
],
[
2.485685029623599,
0.356405083000696,
5.222856704784494
],
[
-0.05385697539188597,
3.177631836417562,
4.947415748853852
],
[
5.01979683290592,
0.1020871780160167,
7.269956935343785
],
[
2.4187558189154914,
2.6290331700978307,
3.411277761794638
],
[
5.010195308627666,
0.010827427971395711,
3.4859590428598914
],
[
2.5059733480563176,
2.7318209780970637,
-0.23755549798715964
],
[
1.392866951405758,
4.140469896121786,
3.990813547014278
],
[
0.5076971006794325,
5.181067105040196,
1.4956395700877554
],
[
1.5387904429160693,
0.836352789888054,
7.015041701588887
],
[
0.9478518955799251,
1.4250167123249362,
4.150721623755487
],
[
4.049183280481042,
1.466547901945432,
0.3978177113644801
],
[
1.8933647224923276,
2.500569967944427,
1.7346562262805678
],
[
3.159479755874006,
2.4688260402433215,
5.326210504380795
],
[
0.7950824081111147,
3.474407918385146,
6.689287958342154
],
[
4.108844610954165,
3.5665299822552643,
3.1218907674460397
],
[
3.402789417440913,
4.1766493505627915,
0.15447369073212783
],
[
4.296276990905893,
5.238513374202518,
5.192055440928208
],
[
3.485891709767553,
0.7953659358699035,
3.2145112652979253
]
] |
[
[
5.03263523499081,
0,
-0.08223106333978901
],
[
-0.09990605262301412,
5.3894614093557545,
-0.4665814108800143
],
[
0,
0,
7.37951731
]
] |
[
3,
3,
3,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.352742
| 1.1103
| 0.071555
| 1
| 1
|
[
"Li",
"Mn",
"O",
"V"
] |
mp-1205302
|
mp-1205302
|
TcO2
|
# generated using pymatgen
data_TcO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84972600
_cell_length_b 4.84972600
_cell_length_c 2.78641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcO2
_chemical_formula_sum 'Tc2 O4'
_cell_volume 65.53606483
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.50000000 0.50000000 0.00000000 1
Tc Tc1 1 0.00000000 0.00000000 0.50000000 1
O O2 1 0.28496100 0.71503900 0.50000000 1
O O3 1 0.78496100 0.78496100 0.00000000 1
O O4 1 0.71503900 0.28496100 0.50000000 1
O O5 1 0.21503900 0.21503900 0.00000000 1
|
# generated using pymatgen
data_TcO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84972600
_cell_length_b 4.84972600
_cell_length_c 2.78641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcO2
_chemical_formula_sum 'Tc2 O4'
_cell_volume 65.53606483
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc1 1 0.00000000 0.00000000 0.50000000 1.0
O O2 1 0.71503900 0.28496100 0.50000000 1.0
O O3 1 0.78496100 0.78496100 0.00000000 1.0
O O4 1 0.28496100 0.71503900 0.50000000 1.0
O O5 1 0.21503900 0.21503900 0.00000000 1.0
|
[
[
2.786416,
2.424863,
2.4248630000000007
],
[
1.393208,
0,
8.530938588732428e-17
],
[
1.393208,
1.3819827706860002,
3.4677432293140003
],
[
-2.331020743959124e-16,
3.806845770686,
3.806845770686001
],
[
1.3932079999999998,
3.4677432293140003,
1.3819827706860006
],
[
-6.385799673617238e-17,
1.042880229314,
1.042880229314
]
] |
[
[
2.786416,
0,
1.7061877177464856e-16
],
[
-2.9696007113208485e-16,
4.849726,
2.9696007113208485e-16
],
[
0,
0,
4.849726
]
] |
[
43,
43,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.835034
| 0
| 0.048336
| 136
| 136
|
[
"O",
"Tc"
] |
mp-1246817
|
mp-1246817
|
Mg2MnCr3S8
|
# generated using pymatgen
data_Mg2MnCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23641786
_cell_length_b 7.23755473
_cell_length_c 7.23318869
_cell_angle_alpha 60.14825993
_cell_angle_beta 60.18084682
_cell_angle_gamma 60.14080522
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnCr3S8
_chemical_formula_sum 'Mg2 Mn1 Cr3 S8'
_cell_volume 268.82413321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87572043 0.87592330 0.87573359 1
Mg Mg1 1 0.12424955 0.12413684 0.12425984 1
Mn Mn2 1 0.49992537 0.50017202 0.49987052 1
Cr Cr3 1 0.50006113 0.49990662 0.00001578 1
Cr Cr4 1 0.00006165 0.49996576 0.49996955 1
Cr Cr5 1 0.49999017 0.99987611 0.50015112 1
S S6 1 0.73663350 0.73666497 0.73666281 1
S S7 1 0.26030277 0.26036372 0.71153620 1
S S8 1 0.26049833 0.71134882 0.26061293 1
S S9 1 0.71126431 0.26047402 0.26058035 1
S S10 1 0.73947189 0.28873686 0.73931098 1
S S11 1 0.28868932 0.73949351 0.73947360 1
S S12 1 0.26340090 0.26328771 0.26336921 1
S S13 1 0.73973470 0.73964475 0.28845453 1
|
# generated using pymatgen
data_Mg2MnCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25198194
_cell_length_b 7.25198194
_cell_length_c 17.70281319
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnCr3S8
_chemical_formula_sum 'Mg6 Mn3 Cr9 S24'
_cell_volume 806.28085222
_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 0.66666667 0.33333333 0.20900699 1.0
Mg Mg1 1 0.66666667 0.33333333 0.45765968 1.0
Mg Mg2 1 0.33333333 0.66666667 0.54234032 1.0
Mg Mg3 1 0.33333333 0.66666667 0.79099301 1.0
Mg Mg4 1 0.00000000 0.00000000 0.87567366 1.0
Mg Mg5 1 0.00000000 0.00000000 0.12432634 1.0
Mn Mn6 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn7 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn8 1 1.00000000 1.00000000 0.50000000 1.0
Cr Cr9 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr10 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr12 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr15 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr16 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr17 1 0.83333333 0.16666667 0.66666667 1.0
S S18 1 0.66666667 0.33333333 0.06986831 1.0
S S19 1 0.51620629 0.03241258 0.74394878 1.0
S S20 1 0.51620629 0.48379371 0.74394878 1.0
S S21 1 0.96758742 0.48379371 0.74394878 1.0
S S22 1 0.81712704 0.18287296 0.92271789 1.0
S S23 1 0.36574591 0.18287296 0.92271789 1.0
S S24 1 0.66666667 0.33333333 0.59679836 1.0
S S25 1 0.81712704 0.63425409 0.92271789 1.0
S S26 1 0.33333333 0.66666667 0.40320164 1.0
S S27 1 0.18287296 0.36574591 0.07728211 1.0
S S28 1 0.18287296 0.81712704 0.07728211 1.0
S S29 1 0.63425409 0.81712704 0.07728211 1.0
S S30 1 0.48379371 0.51620629 0.25605122 1.0
S S31 1 0.03241258 0.51620629 0.25605122 1.0
S S32 1 0.33333333 0.66666667 0.93013169 1.0
S S33 1 0.48379371 0.96758742 0.25605122 1.0
S S34 1 0.00000000 0.00000000 0.73653498 1.0
S S35 1 0.84953962 0.69907925 0.41061545 1.0
S S36 1 0.84953962 0.15046038 0.41061545 1.0
S S37 1 0.30092075 0.15046038 0.41061545 1.0
S S38 1 0.15046038 0.84953962 0.58938455 1.0
S S39 1 0.69907925 0.84953962 0.58938455 1.0
S S40 1 0.00000000 0.00000000 0.26346502 1.0
S S41 1 0.15046038 0.30092075 0.58938455 1.0
|
[
[
7.316464269779148,
5.184830513202588,
12.647553353366813
],
[
1.0381323025849296,
0.735637580239724,
1.7934748552112005
],
[
4.17638252318215,
2.959881057816698,
7.220872327350059
],
[
1.0408450752449898,
2.960684844694746,
5.419777058747513
],
[
3.1366685613095746,
0.0003650078154952703,
5.41882855968304
],
[
4.178277720979923,
2.960264715666562,
10.838751753452621
],
[
6.15453597488531,
4.3613460609194865,
10.637854909717305
],
[
5.005547651091117,
1.541160510058165,
5.384010465704055
],
[
2.177104406213762,
1.5423183515569197,
7.025252381177953
],
[
3.115051171813292,
4.2111440719043,
5.3859223454356675
],
[
6.177056534530202,
4.378151162840392,
7.415711241284357
],
[
5.239891042268387,
1.709227218978672,
9.054594582045672
],
[
2.2004367637320956,
1.5595034405272739,
3.8027665818062624
],
[
3.349172445656955,
4.379707167771297,
9.05687721018115
]
] |
[
[
6.273462559879664,
0,
3.6003730549669464
],
[
2.0812377078894233,
5.920645831230166,
3.6027969674855425
],
[
0,
0,
7.23755473
]
] |
[
12,
12,
25,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.145625
| 0
| 0.038376
| 166
| 166
|
[
"Cr",
"Mg",
"Mn",
"S"
] |
mp-1087542
|
mp-1087542
|
UNiC2
|
# generated using pymatgen
data_UNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50556000
_cell_length_b 3.50556000
_cell_length_c 7.36153900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiC2
_chemical_formula_sum 'U2 Ni2 C4'
_cell_volume 90.46559142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.67835900 1
U U1 1 0.50000000 0.00000000 0.32164100 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
C C4 1 0.00000000 0.50000000 0.16449800 1
C C5 1 0.50000000 0.00000000 0.83550200 1
C C6 1 0.00000000 0.50000000 0.36190600 1
C C7 1 0.50000000 0.00000000 0.63809400 1
|
# generated using pymatgen
data_UNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50556000
_cell_length_b 3.50556000
_cell_length_c 7.36153900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiC2
_chemical_formula_sum 'U2 Ni2 C4'
_cell_volume 90.46559142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.67835900 1.0
U U1 1 0.50000000 0.00000000 0.32164100 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.16449800 1.0
C C5 1 0.50000000 0.00000000 0.83550200 1.0
C C6 1 0.00000000 0.50000000 0.36190600 1.0
C C7 1 0.50000000 0.00000000 0.63809400 1.0
|
[
[
-1.0732682083047489e-16,
1.75278,
4.993766234501
],
[
1.75278,
0,
2.367772765499
],
[
0,
0,
0
],
[
1.75278,
1.75278,
2.1465364166094977e-16
],
[
-1.0732682083047489e-16,
1.75278,
1.2109584424220001
],
[
1.75278,
0,
6.1505805575779995
],
[
-1.0732682083047489e-16,
1.75278,
2.664185133334
],
[
1.75278,
0,
4.697353866666
]
] |
[
[
3.50556,
0,
2.1465364166094977e-16
],
[
-2.1465364166094977e-16,
3.50556,
2.1465364166094977e-16
],
[
0,
0,
7.361539
]
] |
[
92,
92,
28,
28,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.115293
| 0
| 0.032881
| 129
| 129
|
[
"C",
"Ni",
"U"
] |
mp-1219573
|
mp-1219573
|
SbH7F12
|
# generated using pymatgen
data_SbH7F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03465071
_cell_length_b 8.03465071
_cell_length_c 5.20448937
_cell_angle_alpha 72.14288506
_cell_angle_beta 72.14288506
_cell_angle_gamma 47.00677315
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbH7F12
_chemical_formula_sum 'Sb1 H7 F12'
_cell_volume 231.60045339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00120500 0.99879500 0.00000000 1
H H1 1 0.79810700 0.82483800 0.80077500 1
H H2 1 0.17516200 0.20189300 0.19922500 1
H H3 1 0.71384600 0.73402300 0.57030900 1
H H4 1 0.26597700 0.28615400 0.42969100 1
H H5 1 0.63210100 0.63298900 0.35804800 1
H H6 1 0.36701100 0.36789900 0.64195200 1
H H7 1 0.50055300 0.49944700 0.50000000 1
F F8 1 0.91318400 0.90867200 0.79196200 1
F F9 1 0.09132800 0.08681600 0.20803800 1
F F10 1 0.56927100 0.56753600 0.30969600 1
F F11 1 0.43246400 0.43072900 0.69030400 1
F F12 1 0.71605900 0.71527700 0.38450300 1
F F13 1 0.28472300 0.28394100 0.61549700 1
F F14 1 0.86855200 0.28399200 0.76465900 1
F F15 1 0.71600800 0.13144800 0.23534100 1
F F16 1 0.13336700 0.71458500 0.23712500 1
F F17 1 0.28541500 0.86663300 0.76287500 1
F F18 1 0.72085300 0.76518800 0.80942600 1
F F19 1 0.23481200 0.27914700 0.19057400 1
|
# generated using pymatgen
data_SbH7F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.73613600
_cell_length_b 6.40849000
_cell_length_c 5.20448937
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.53521246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbH7F12
_chemical_formula_sum 'Sb2 H14 F24'
_cell_volume 463.20090636
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.99879500 0.00000000 1.0
Sb Sb1 1 0.50000000 0.49879500 0.00000000 1.0
H H2 1 0.18852750 0.01336550 0.80077500 1.0
H H3 1 0.31147250 0.51336550 0.19922500 1.0
H H4 1 0.27606550 0.01008850 0.57030900 1.0
H H5 1 0.22393450 0.51008850 0.42969100 1.0
H H6 1 0.36745500 0.00044400 0.35804800 1.0
H H7 1 0.13254500 0.50044400 0.64195200 1.0
H H8 1 0.00000000 0.49944700 0.50000000 1.0
H H9 1 0.68852750 0.51336550 0.80077500 1.0
H H10 1 0.81147250 0.01336550 0.19922500 1.0
H H11 1 0.77606550 0.51008850 0.57030900 1.0
H H12 1 0.72393450 0.01008850 0.42969100 1.0
H H13 1 0.86745500 0.50044400 0.35804800 1.0
H H14 1 0.63254500 0.00044400 0.64195200 1.0
H H15 1 0.50000000 0.99944700 0.50000000 1.0
F F16 1 0.08907200 0.99774400 0.79196200 1.0
F F17 1 0.41092800 0.49774400 0.20803800 1.0
F F18 1 0.43159650 0.99913250 0.30969600 1.0
F F19 1 0.06840350 0.49913250 0.69030400 1.0
F F20 1 0.28433200 0.99960900 0.38450300 1.0
F F21 1 0.21566800 0.49960900 0.61549700 1.0
F F22 1 0.42372800 0.70772000 0.76465900 1.0
F F23 1 0.07627200 0.20772000 0.23534100 1.0
F F24 1 0.07602400 0.79060900 0.23712500 1.0
F F25 1 0.42397600 0.29060900 0.76287500 1.0
F F26 1 0.25697950 0.02216750 0.80942600 1.0
F F27 1 0.24302050 0.52216750 0.19057400 1.0
F F28 1 0.58907200 0.49774400 0.79196200 1.0
F F29 1 0.91092800 0.99774400 0.20803800 1.0
F F30 1 0.93159650 0.49913250 0.30969600 1.0
F F31 1 0.56840350 0.99913250 0.69030400 1.0
F F32 1 0.78433200 0.49960900 0.38450300 1.0
F F33 1 0.71566800 0.99960900 0.61549700 1.0
F F34 1 0.92372800 0.20772000 0.76465900 1.0
F F35 1 0.57627200 0.70772000 0.23534100 1.0
F F36 1 0.57602400 0.29060900 0.23712500 1.0
F F37 1 0.92397600 0.79060900 0.76287500 1.0
F F38 1 0.75697950 0.52216750 0.80942600 1.0
F F39 1 0.74302050 0.02216750 0.19057400 1.0
|
[
[
4.131385747795749,
5.811843344412927,
-4.148574014850107
],
[
0.30776963898100046,
4.799612773911433,
2.5791363840056443
],
[
3.8006145762814847,
1.1747861055907958,
1.2355435276848827
],
[
1.5242165500424665,
4.271173451204712,
1.0367533197376255
],
[
2.5895640012818375,
1.6650886522030417,
2.794676825300288
],
[
2.6588942506036704,
3.683271248591147,
-0.5123498380699814
],
[
1.4707681936557047,
2.1407509594723355,
4.393077397059348
],
[
2.065652117316388,
2.9062097055321696,
-2.0744135159008996
],
[
0.28240111085080954,
5.287430669411023,
3.948995088506979
],
[
3.8517075059343258,
0.5051697213027225,
-0.054466604879849195
],
[
2.9523101275749166,
3.30240972803702,
-1.452945206400372
],
[
1.1795120038205813,
2.5063496231915816,
5.340376436746192
],
[
2.460089477190507,
4.162093194160609,
0.6552933038324409
],
[
1.6709479870907213,
1.6522115259447143,
3.2297023188874925
],
[
0.9319934141219547,
1.6525082875530177,
0.12424476877830895
],
[
3.679706588074643,
0.7648768605533574,
5.25272792490174
],
[
3.190734321472071,
4.1580665464557915,
3.769221395118268
],
[
0.4611045483661629,
5.042811821343326,
-1.3716587611351259
],
[
0.3140284100558274,
4.452518069298144,
1.6454160293616737
],
[
3.7798612827726816,
1.6243159347642262,
2.124272868009741
]
] |
[
[
4.953758875178382,
0,
-1.5959268808546363
],
[
-0.8233652825481036,
5.8188550647659705,
-2.55572678477112
],
[
0,
0,
8.03465071
]
] |
[
51,
1,
1,
1,
1,
1,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.043468
| 5.0236
| 0
| 5
| 5
|
[
"F",
"H",
"Sb"
] |
mp-28567
|
mp-28567
|
LiBiF4
|
# generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80311971
_cell_length_b 6.80311971
_cell_length_c 6.80311971
_cell_angle_alpha 133.54937854
_cell_angle_beta 133.54937854
_cell_angle_gamma 67.79268927
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiF4
_chemical_formula_sum 'Li2 Bi2 F8'
_cell_volume 162.57229709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Bi Bi2 1 0.25000000 0.75000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.24112600 0.80272200 0.88388600 1
F F5 1 0.55272200 0.16883700 0.06159600 1
F F6 1 0.83116300 0.89275900 0.38388600 1
F F7 1 0.64275900 0.75887400 0.56159600 1
F F8 1 0.19727800 0.08116300 0.43840400 1
F F9 1 0.50887400 0.44727800 0.61611400 1
F F10 1 0.91883700 0.35724100 0.11611400 1
F F11 1 0.10724100 0.49112600 0.93840400 1
|
# generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36559200
_cell_length_b 5.36559200
_cell_length_c 11.29383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiF4
_chemical_formula_sum 'Li4 Bi4 F16'
_cell_volume 325.14459431
_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 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.75000000 1.0
F F8 1 0.16114500 0.77725900 0.32998100 1.0
F F9 1 0.22274100 0.66114500 0.57998100 1.0
F F10 1 0.66114500 0.77725900 0.42001900 1.0
F F11 1 0.22274100 0.16114500 0.67001900 1.0
F F12 1 0.77725900 0.83885500 0.67001900 1.0
F F13 1 0.33885500 0.22274100 0.42001900 1.0
F F14 1 0.83885500 0.22274100 0.32998100 1.0
F F15 1 0.77725900 0.33885500 0.57998100 1.0
F F16 1 0.66114500 0.27725900 0.82998100 1.0
F F17 1 0.72274100 0.16114500 0.07998100 1.0
F F18 1 0.16114500 0.27725900 0.92001900 1.0
F F19 1 0.72274100 0.66114500 0.17001900 1.0
F F20 1 0.27725900 0.33885500 0.17001900 1.0
F F21 1 0.83885500 0.72274100 0.92001900 1.0
F F22 1 0.33885500 0.72274100 0.82998100 1.0
F F23 1 0.27725900 0.83885500 0.07998100 1.0
|
[
[
0,
0,
0
],
[
3.471081542947133,
1.2116121112834826,
1.2856498937645342
],
[
0.5517026494213949,
3.6348363338504477,
1.285649894062486
],
[
2.011392096184264,
2.4232242225669656,
-2.11590996108649
],
[
0.8645678821825459,
1.7313452425396458,
-0.17784794468986184
],
[
2.2794096791433636,
2.380216839064847,
2.2811189120921673
],
[
3.6921527973658312,
2.167704921194169,
-0.3917583170562316
],
[
3.095602498142385,
0.39335229515240605,
4.183118500812288
],
[
0.28368506646229597,
3.677843717352566,
3.691740730883829
],
[
1.6985268634231134,
4.326715313877768,
-0.6524121223341414
],
[
3.8017129379498296,
3.8903556352232442,
-2.554411711352214
],
[
0.375479044804748,
0.8182598161310775,
3.905651102952247
]
] |
[
[
4.930770989710003,
0,
-2.1159099613844417
],
[
-0.9079867973414744,
4.84644844513393,
-2.115909960788538
],
[
0,
0,
6.80311971
]
] |
[
3,
3,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.930695
| 4.8768
| 0
| 88
| 88
|
[
"Li",
"Bi",
"F"
] |
mp-33432
|
mp-33432
|
Mg(FeO2)2
|
# generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02180190
_cell_length_b 6.02180190
_cell_length_c 6.02180190
_cell_angle_alpha 120.11431507
_cell_angle_beta 119.94044224
_cell_angle_gamma 89.95265133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeO2)2
_chemical_formula_sum 'Mg2 Fe4 O8'
_cell_volume 154.34167958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.11714400 0.36714400 0.75000000 1
Fe Fe3 1 0.88285600 0.63285600 0.25000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.74660300 0.76131800 0.51471500 1
O O7 1 0.74660300 0.23188800 0.98528500 1
O O8 1 0.27101000 0.76100300 0.51000700 1
O O9 1 0.25339700 0.23868200 0.48528500 1
O O10 1 0.24900500 0.23899700 0.01000700 1
O O11 1 0.25339700 0.76811200 0.01471500 1
O O12 1 0.75099500 0.76100300 0.98999300 1
O O13 1 0.72899000 0.23899700 0.48999300 1
|
# generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01139400
_cell_length_b 6.02722200
_cell_length_c 8.51963201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeO2)2
_chemical_formula_sum 'Mg4 Fe8 O16'
_cell_volume 308.68335984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe4 1 0.50000000 0.25000000 0.13285600 1.0
Fe Fe5 1 0.50000000 0.75000000 0.86714400 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.00000000 0.75000000 0.63285600 1.0
Fe Fe9 1 0.00000000 0.25000000 0.36714400 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.23528500 0.75000000 0.00339700 1.0
O O13 1 0.76471500 0.75000000 0.00339700 1.0
O O14 1 0.00000000 0.51000700 0.23899700 1.0
O O15 1 0.76471500 0.25000000 0.99660300 1.0
O O16 1 0.50000000 0.51000700 0.26100300 1.0
O O17 1 0.23528500 0.25000000 0.99660300 1.0
O O18 1 0.50000000 0.48999300 0.73899700 1.0
O O19 1 0.00000000 0.48999300 0.76100300 1.0
O O20 1 0.73528500 0.25000000 0.50339700 1.0
O O21 1 0.26471500 0.25000000 0.50339700 1.0
O O22 1 0.50000000 0.01000700 0.73899700 1.0
O O23 1 0.26471500 0.75000000 0.49660300 1.0
O O24 1 0.00000000 0.01000700 0.76100300 1.0
O O25 1 0.73528500 0.75000000 0.49660300 1.0
O O26 1 0.00000000 0.98999300 0.23899700 1.0
O O27 1 0.50000000 0.98999300 0.26100300 1.0
|
[
[
4.341973315299409,
4.920407661672824,
7.516630380434968
],
[
6.946481202247749,
4.920407661672824,
9.01688140470369
],
[
2.5776579513282996,
1.8838075957174105,
7.568665702741668
],
[
4.368823250919449,
3.0366000659554135,
4.459116651771007
],
[
0,
0,
0
],
[
6.077748488072213,
2.4602038308364116,
7.5141422015250585
],
[
2.5169094911007646,
3.70702037108132,
4.486005369903087
],
[
5.274718712274883,
3.70702037108132,
6.074561169460266
],
[
5.265445186679359,
3.685405020223592,
8.924339775520858
],
[
4.429571711146983,
1.2133872905915033,
7.5417769846095855
],
[
2.5845475718427173,
3.793683511226364,
7.556711012285461
],
[
1.6717624899728656,
1.213387290591503,
5.953221185052407
],
[
4.361933630405031,
1.1267241504464598,
4.471071342227214
],
[
1.6810360155683897,
1.2350026414492319,
3.1034425789918156
]
] |
[
[
5.209015773896677,
0,
3.0005020485374443
],
[
1.737465428351071,
4.920407661672824,
3.0054784063572635
],
[
0,
0,
6.021801899617967
]
] |
[
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.107835
| 1.7022
| 0
| 74
| 74
|
[
"Fe",
"Mg",
"O"
] |
mp-867160
|
mp-867160
|
LiCd2Au
|
# generated using pymatgen
data_LiCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74203344
_cell_length_b 4.74203344
_cell_length_c 4.74203344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Au
_chemical_formula_sum 'Li1 Cd2 Au1'
_cell_volume 75.40130076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70624800
_cell_length_b 6.70624800
_cell_length_c 6.70624800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Au
_chemical_formula_sum 'Li4 Cd8 Au4'
_cell_volume 301.60520361
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.368907141545104,
0.9679635226012373,
2.37101672
],
[
4.106721424635309,
2.9038905678037077,
7.113050159999999
],
[
2.7378142830902066,
1.935927045202473,
4.742033439999999
]
] |
[
[
4.106721424635311,
0,
2.3710167199999996
],
[
1.3689071415451024,
3.8718540904049425,
2.37101672
],
[
0,
0,
4.742033439999999
]
] |
[
3,
48,
48,
79
] |
[
1,
1,
1
] | -0.338038
| 0
| 0
| 225
| 225
|
[
"Li",
"Cd",
"Au"
] |
mp-20337
|
mp-20337
|
ZrPbO3
|
# generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27679077
_cell_length_b 4.27679077
_cell_length_c 4.17635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.63483789
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr1 Pb1 O3'
_cell_volume 76.35838009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50688300 0.49311700 0.50000000 1
Pb Pb1 1 0.94502200 0.05497800 0.00000000 1
O O2 1 0.03203400 0.43684600 0.50000000 1
O O3 1 0.56315400 0.96796600 0.50000000 1
O O4 1 0.55990600 0.44009400 0.00000000 1
|
# generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96139399
_cell_length_b 6.13396599
_cell_length_c 4.17635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr2 Pb2 O6'
_cell_volume 152.71675987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.00688300 0.50000000 1.0
Zr Zr1 1 0.00000000 0.50688300 0.50000000 1.0
Pb Pb2 1 0.50000000 0.44502200 0.00000000 1.0
Pb Pb3 1 0.00000000 0.94502200 0.00000000 1.0
O O4 1 0.23444000 0.79759400 0.50000000 1.0
O O5 1 0.76556000 0.79759400 0.50000000 1.0
O O6 1 0.50000000 0.05990600 0.00000000 1.0
O O7 1 0.73444000 0.29759400 0.50000000 1.0
O O8 1 0.26556000 0.29759400 0.50000000 1.0
O O9 1 0.00000000 0.55990600 0.00000000 1.0
|
[
[
2.088178,
2.1080997887997106,
2.107665154609605
],
[
4.176356,
0.23503369421178033,
4.03495325865293
],
[
2.088178,
1.8675384550481902,
0.08370120729580253
],
[
2.0881779999999996,
4.138102965757215,
2.290386026063358
],
[
-1.1520398277691633e-16,
1.8814238171712185,
2.340903001824049
]
] |
[
[
4.176356,
0,
2.557280503749922e-16
],
[
-2.6177130971318943e-16,
4.275049914725533,
-0.12201441292899005
],
[
0,
0,
4.27679077
]
] |
[
40,
82,
8,
8,
8
] |
[
1,
1,
1
] | -2.843258
| 3.2477
| 0.032542
| 38
| 38
|
[
"Zr",
"Pb",
"O"
] |
mp-22184
|
mp-22184
|
Ba2SmNbO6
|
# generated using pymatgen
data_Ba2SmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12320531
_cell_length_b 6.12320531
_cell_length_c 6.12320531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmNbO6
_chemical_formula_sum 'Ba2 Sm1 Nb1 O6'
_cell_volume 162.33847708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76611500 0.23388500 0.76611500 1
O O5 1 0.23388500 0.23388500 0.76611500 1
O O6 1 0.76611500 0.76611500 0.23388500 1
O O7 1 0.76611500 0.23388500 0.23388500 1
O O8 1 0.23388500 0.76611500 0.23388500 1
O O9 1 0.23388500 0.76611500 0.76611500 1
|
# generated using pymatgen
data_Ba2SmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65951999
_cell_length_b 8.65951999
_cell_length_c 8.65951999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmNbO6
_chemical_formula_sum 'Ba8 Sm4 Nb4 O24'
_cell_volume 649.35390711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26611500 1.0
O O17 1 0.73388500 0.50000000 0.00000000 1.0
O O18 1 0.76611500 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23388500 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73388500 1.0
O O21 1 0.00000000 0.76611500 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76611500 1.0
O O23 1 0.73388500 0.00000000 0.50000000 1.0
O O24 1 0.76611500 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73388500 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23388500 1.0
O O27 1 0.00000000 0.26611500 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76611500 1.0
O O29 1 0.23388500 0.50000000 0.50000000 1.0
O O30 1 0.26611500 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23388500 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23388500 1.0
O O33 1 0.50000000 0.76611500 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26611500 1.0
O O35 1 0.23388500 0.00000000 0.00000000 1.0
O O36 1 0.26611500 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73388500 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73388500 1.0
O O39 1 0.50000000 0.26611500 0.00000000 1.0
|
[
[
1.7676171170159212,
1.2498940499833755,
3.0616026549999997
],
[
5.302851351047768,
3.7496821499501216,
9.184807965000001
],
[
3.535234234031845,
2.4997880999667483,
6.1232053099999995
],
[
0,
0,
0
],
[
4.476013092221231,
1.1693258795214463,
4.49372852892935
],
[
1.6536765176530763,
1.1693258795214463,
6.12320531
],
[
5.416791950410615,
3.8302503204120506,
6.123205310000001
],
[
2.594455375842461,
3.8302503204120506,
4.49372852892935
],
[
2.594455375842461,
3.8302503204120506,
7.75268209107065
],
[
4.476013092221231,
1.1693258795214463,
7.752682091070651
]
] |
[
[
5.302851351047769,
0,
3.061602655000001
],
[
1.767617117015923,
4.999576199933496,
3.0616026550000006
],
[
0,
0,
6.1232053099999995
]
] |
[
56,
56,
62,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.396247
| 2.8562
| 0.000378
| 225
| 225
|
[
"Ba",
"Nb",
"O",
"Sm"
] |
mp-864899
|
mp-864899
|
NpP3
|
# generated using pymatgen
data_NpP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565564
_cell_length_b 5.40565564
_cell_length_c 5.25588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999555
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpP3
_chemical_formula_sum 'Np2 P6'
_cell_volume 133.00667054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.66666700 0.33333300 0.25000000 1
Np Np1 1 0.33333300 0.66666700 0.75000000 1
P P2 1 0.81440300 0.18559700 0.75000000 1
P P3 1 0.18559700 0.37119400 0.25000000 1
P P4 1 0.62880600 0.81440300 0.25000000 1
P P5 1 0.18559700 0.81440300 0.25000000 1
P P6 1 0.81440300 0.62880600 0.75000000 1
P P7 1 0.37119400 0.18559700 0.75000000 1
|
# generated using pymatgen
data_NpP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565564
_cell_length_b 5.40565564
_cell_length_c 5.25588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpP3
_chemical_formula_sum 'Np2 P6'
_cell_volume 133.00666476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.66666667 0.33333333 0.25000000 1.0
Np Np1 1 0.33333333 0.66666667 0.75000000 1.0
P P2 1 0.81440300 0.18559700 0.75000000 1.0
P P3 1 0.18559700 0.37119400 0.25000000 1.0
P P4 1 0.62880600 0.81440300 0.25000000 1.0
P P5 1 0.18559700 0.81440300 0.25000000 1.0
P P6 1 0.81440300 0.62880600 0.75000000 1.0
P P7 1 0.37119400 0.18559700 0.75000000 1.0
|
[
[
3.9419152500000005,
1.5604784394238513,
2.7028276988020883
],
[
1.3139717500000012,
3.1209568788477027,
-2.423958258077185e-7
],
[
1.3139717500000003,
0.8688603507652456,
1.5049101372437144
],
[
3.9419152500000014,
3.812574967506308,
-1.1979179113862108
],
[
3.9419152500000005,
1.7377207015304912,
-1.3496381367886848e-7
],
[
3.9419152500000014,
3.8125749675063085,
1.197917319162548
],
[
1.3139717499999997,
0.8688603507652461,
3.900745367792474
],
[
1.3139717500000012,
2.9437146167410626,
2.7028275913700757
]
] |
[
[
5.255887,
0,
3.2183025956150925e-16
],
[
1.792319672558559e-15,
4.681435318271554,
-2.702828183593738
],
[
0,
0,
5.40565564
]
] |
[
93,
93,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.441272
| 0
| 0
| 194
| 194
|
[
"Np",
"P"
] |
mp-1079416
|
mp-1079416
|
ZrTi(PbO3)2
|
# generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02758000
_cell_length_b 4.02758000
_cell_length_c 8.76155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi(PbO3)2
_chemical_formula_sum 'Zr1 Ti1 Pb2 O6'
_cell_volume 142.12467781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.76389200 1
Ti Ti1 1 0.50000000 0.50000000 0.26807600 1
Pb Pb2 1 0.00000000 0.00000000 0.00629300 1
Pb Pb3 1 0.00000000 0.00000000 0.47316800 1
O O4 1 0.00000000 0.50000000 0.30052500 1
O O5 1 0.50000000 0.00000000 0.30052500 1
O O6 1 0.00000000 0.50000000 0.82570400 1
O O7 1 0.50000000 0.00000000 0.82570400 1
O O8 1 0.50000000 0.50000000 0.53781300 1
O O9 1 0.50000000 0.50000000 0.06690200 1
|
# generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02758000
_cell_length_b 4.02758000
_cell_length_c 8.76155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi(PbO3)2
_chemical_formula_sum 'Zr1 Ti1 Pb2 O6'
_cell_volume 142.12467781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.76389200 1.0
Ti Ti1 1 0.50000000 0.50000000 0.26807600 1.0
Pb Pb2 1 0.00000000 0.00000000 0.00629300 1.0
Pb Pb3 1 0.00000000 0.00000000 0.47316800 1.0
O O4 1 0.00000000 0.50000000 0.30052500 1.0
O O5 1 0.50000000 0.00000000 0.30052500 1.0
O O6 1 0.00000000 0.50000000 0.82570400 1.0
O O7 1 0.50000000 0.00000000 0.82570400 1.0
O O8 1 0.50000000 0.50000000 0.53781300 1.0
O O9 1 0.50000000 0.50000000 0.06690200 1.0
|
[
[
2.01379,
2.01379,
6.692881008168
],
[
2.01379,
2.01379,
2.3487623501040003
],
[
0,
0,
0.055136459322
],
[
0,
0,
4.145686983072
],
[
-1.2330907388274744e-16,
2.01379,
2.63306601585
],
[
2.01379,
0,
2.63306601585
],
[
-1.2330907388274744e-16,
2.01379,
7.2344501840160005
],
[
2.01379,
0,
7.2344501840160005
],
[
2.01379,
2.01379,
4.712077641402001
],
[
2.01379,
2.01379,
0.5861654857080003
]
] |
[
[
4.02758,
0,
2.4661814776549488e-16
],
[
-2.4661814776549488e-16,
4.02758,
2.4661814776549488e-16
],
[
0,
0,
8.761554
]
] |
[
40,
22,
82,
82,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.767506
| 1.8868
| 0.035689
| 99
| 99
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1094649
|
mp-1094649
|
Mg2Ga
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92075548
_cell_length_b 5.92075548
_cell_length_c 7.20570640
_cell_angle_alpha 78.57739275
_cell_angle_beta 78.57739275
_cell_angle_gamma 30.30438429
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 124.74790155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00545000 0.00545000 0.00352800 1
Mg Mg1 1 0.33671100 0.33671100 0.33969800 1
Mg Mg2 1 0.65875400 0.65875400 0.65494000 1
Mg Mg3 1 0.27953400 0.27953400 0.94122100 1
Ga Ga4 1 0.61602500 0.61602500 0.27560100 1
Ga Ga5 1 0.93685800 0.93685800 0.61834500 1
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42984001
_cell_length_b 3.09518000
_cell_length_c 7.20570640
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.83986697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg8 Ga4'
_cell_volume 249.49580328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50545000 0.50000000 0.99647200 1.0
Mg Mg1 1 0.83671100 0.50000000 0.66030200 1.0
Mg Mg2 1 0.65875400 0.00000000 0.34506000 1.0
Mg Mg3 1 0.77953400 0.50000000 0.05877900 1.0
Mg Mg4 1 0.00545000 0.00000000 0.99647200 1.0
Mg Mg5 1 0.33671100 0.00000000 0.66030200 1.0
Mg Mg6 1 0.15875400 0.50000000 0.34506000 1.0
Mg Mg7 1 0.27953400 0.00000000 0.05877900 1.0
Ga Ga8 1 0.61602500 0.00000000 0.72439900 1.0
Ga Ga9 1 0.93685800 0.00000000 0.38165500 1.0
Ga Ga10 1 0.11602500 0.50000000 0.72439900 1.0
Ga Ga11 1 0.43685800 0.50000000 0.38165500 1.0
|
[
[
1.5475900006853278,
5.53236694450206,
-1.134368005050807
],
[
1.5475900006853274,
1.8266599251861233,
2.0648282394985604
],
[
-7.309887001092949e-16,
3.817405905052169,
3.9190351875074345
],
[
1.5475900006853274,
2.466280074383968,
6.265138213828522
],
[
-6.52480672097261e-16,
4.295401066656917,
1.0854241755581442
],
[
-7.373587169999517e-16,
0.7063486272565966,
4.307535598241885
]
] |
[
[
3.0951800013706556,
0,
1.895251140731737e-16
],
[
-1.5475900006853283,
5.593334288243919,
-1.1725707584976315
],
[
0,
0,
7.2057064
]
] |
[
12,
12,
12,
12,
31,
31
] |
[
1,
1,
1
] | -0.060458
| 0
| 0.076329
| 8
| 8
|
[
"Ga",
"Mg"
] |
mp-1222384
|
mp-1222384
|
LiTi4O8
|
# generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82730100
_cell_length_b 6.49341920
_cell_length_c 6.60498914
_cell_angle_alpha 107.04891823
_cell_angle_beta 73.15832111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTi4O8
_chemical_formula_sum 'Li1 Ti4 O8'
_cell_volume 149.55569295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32443900 0.00000000 0.00000000 1
Ti Ti1 1 0.30444900 0.29258000 0.40610600 1
Ti Ti2 1 0.71055500 0.70742000 0.59389400 1
Ti Ti3 1 0.41043600 0.68913300 0.20228700 1
Ti Ti4 1 0.61272300 0.31086700 0.79771300 1
O O5 1 0.13404800 0.31183600 0.73130600 1
O O6 1 0.86535300 0.68816400 0.26869400 1
O O7 1 0.35483900 0.00140200 0.28191400 1
O O8 1 0.63675200 0.99859800 0.71808600 1
O O9 1 0.23903300 0.65143100 0.52724700 1
O O10 1 0.76628100 0.34856900 0.47275300 1
O O11 1 0.43047800 0.34374400 0.11013600 1
O O12 1 0.54061400 0.65625600 0.88986400 1
|
# generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64338901
_cell_length_b 3.82730100
_cell_length_c 6.49341920
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.83800147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTi4O8
_chemical_formula_sum 'Li2 Ti8 O16'
_cell_volume 299.11138609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67556100 0.00000000 1.0
Li Li1 1 0.50000000 0.17556100 0.00000000 1.0
Ti Ti2 1 0.20305300 0.49249800 0.29258000 1.0
Ti Ti3 1 0.29694700 0.99249800 0.70742000 1.0
Ti Ti4 1 0.10114350 0.48842050 0.68913300 1.0
Ti Ti5 1 0.39885650 0.98842050 0.31086700 1.0
Ti Ti6 1 0.70305300 0.99249800 0.29258000 1.0
Ti Ti7 1 0.79694700 0.49249800 0.70742000 1.0
Ti Ti8 1 0.60114350 0.98842050 0.68913300 1.0
Ti Ti9 1 0.89885650 0.48842050 0.31086700 1.0
O O10 1 0.36565300 0.50029900 0.31183600 1.0
O O11 1 0.13434700 0.00029900 0.68816400 1.0
O O12 1 0.14095700 0.50420400 0.00140200 1.0
O O13 1 0.35904300 0.00420400 0.99859800 1.0
O O14 1 0.26362350 0.49734350 0.65143100 1.0
O O15 1 0.23637650 0.99734350 0.34856900 1.0
O O16 1 0.05506800 0.51445400 0.34374400 1.0
O O17 1 0.44493200 0.01445400 0.65625600 1.0
O O18 1 0.86565300 0.00029900 0.31183600 1.0
O O19 1 0.63434700 0.50029900 0.68816400 1.0
O O20 1 0.64095700 0.00420400 0.00140200 1.0
O O21 1 0.85904300 0.50420400 0.99859800 1.0
O O22 1 0.76362350 0.99734350 0.65143100 1.0
O O23 1 0.73637650 0.49734350 0.34856900 1.0
O O24 1 0.55506800 0.01445400 0.34374400 1.0
O O25 1 0.94493200 0.51445400 0.65625600 1.0
|
[
[
1.188466894923856,
0,
6.245226183222618
],
[
2.434251633170814,
1.808512278948326,
1.3373963102947515
],
[
0.7075543534621674,
4.372745082964061,
2.238285654570146
],
[
1.8473453214198454,
4.259708429586768,
-0.6552972323373569
],
[
1.3243336075169407,
1.9215489323256176,
4.221936312260648
],
[
2.9902054812661008,
1.9275385707093107,
3.2770263251547775
],
[
0.09444446382595291,
4.253718791203075,
0.3159574341606263
],
[
2.3317101915346963,
0.008666122821401166,
1.153289498313764
],
[
0.7243305960597839,
6.172591239090985,
2.4483545836741047
],
[
2.4315744508516133,
4.026662664527947,
1.3925610604626675
],
[
0.6747356668759275,
2.1545946973844385,
2.1938659142224832
],
[
1.7822473931920493,
2.124770130613211,
-0.5264443926139603
],
[
1.198702598046123,
4.056487231299174,
4.150819326645728
]
] |
[
[
3.6631443658865175,
0,
-1.108876142441013
],
[
-0.5763001973192977,
6.181257361912386,
-1.9037931650529423
],
[
0,
0,
6.604988850000038
]
] |
[
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.318737
| 0
| 0.045359
| 5
| 5
|
[
"Li",
"O",
"Ti"
] |
mp-20875
|
mp-20875
|
TbInRh
|
# generated using pymatgen
data_TbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54497473
_cell_length_b 7.54497473
_cell_length_c 3.96125900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInRh
_chemical_formula_sum 'Tb3 In3 Rh3'
_cell_volume 195.28973759
_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
Tb Tb0 1 0.00000000 0.59276500 0.50000000 1
Tb Tb1 1 0.40723500 0.40723500 0.50000000 1
Tb Tb2 1 0.59276500 0.00000000 0.50000000 1
In In3 1 0.74406900 0.74406900 0.00000000 1
In In4 1 0.00000000 0.25593100 0.00000000 1
In In5 1 0.25593100 0.00000000 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1
Rh Rh8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_TbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54497473
_cell_length_b 7.54497473
_cell_length_c 3.96125900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInRh
_chemical_formula_sum 'Tb3 In3 Rh3'
_cell_volume 195.28975012
_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
Tb Tb0 1 0.00000000 0.59276500 0.50000000 1.0
Tb Tb1 1 0.40723500 0.40723500 0.50000000 1.0
Tb Tb2 1 0.59276500 0.00000000 0.50000000 1.0
In In3 1 0.74406900 0.74406900 0.00000000 1.0
In In4 1 0.00000000 0.25593100 0.00000000 1.0
In In5 1 0.25593100 0.00000000 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.9806295000000025,
6.534139364383861,
0.6999103129796869
],
[
1.9806295000000016,
3.8732091203289993,
5.308776691079403
],
[
1.9806295000000012,
2.6609302440548626,
1.5362891902433848
],
[
3.9612590000000005,
1.672288821666127,
-0.9654962764316166
],
[
3.9612590000000028,
6.5341393643838614,
-1.841493705225132
],
[
3.961259000000002,
4.861850542717736,
2.8069914459592247
],
[
3.961259000000002,
4.356092909589242,
4.881008249515988e-7
],
[
1.9806295,
0,
1.2127857887359114e-16
],
[
3.961259000000001,
2.178046454794621,
3.772487609050413
]
] |
[
[
3.961259,
0,
2.425571577471823e-16
],
[
2.5016401444906484e-15,
6.5341393643838614,
-3.7724866328487625
],
[
0,
0,
7.54497473
]
] |
[
65,
65,
65,
49,
49,
49,
45,
45,
45
] |
[
1,
1,
1
] | -0.747979
| 0
| 0
| 189
| 189
|
[
"In",
"Rh",
"Tb"
] |
mp-1068035
|
mp-1068035
|
Ca2MgPd2
|
# generated using pymatgen
data_Ca2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80493711
_cell_length_b 5.80493711
_cell_length_c 5.80493711
_cell_angle_alpha 136.20271521
_cell_angle_beta 118.53553576
_cell_angle_gamma 78.49246796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgPd2
_chemical_formula_sum 'Ca2 Mg1 Pd2'
_cell_volume 115.49137783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69904100 0.19904100 0.50000000 1
Ca Ca1 1 0.30095900 0.80095900 0.50000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.73588000 0.50000000 0.23588000 1
Pd Pd4 1 0.26412000 0.50000000 0.76412000 1
|
# generated using pymatgen
data_Ca2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33008600
_cell_length_b 5.93295400
_cell_length_c 8.99108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgPd2
_chemical_formula_sum 'Ca4 Mg2 Pd4'
_cell_volume 230.98275561
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.80095900 1.0
Ca Ca1 1 0.00000000 0.50000000 0.19904100 1.0
Ca Ca2 1 0.50000000 0.00000000 0.30095900 1.0
Ca Ca3 1 0.50000000 0.00000000 0.69904100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.73588000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.26412000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.23588000 0.50000000 1.0
Pd Pd9 1 0.00000000 0.76412000 0.50000000 1.0
|
[
[
1.1664650486656256,
1.4903469465419172,
2.9030654733209196
],
[
4.069915333829922,
3.461646336735596,
7.289885697267718
],
[
0,
0,
0
],
[
2.905664540289859,
3.644072817298256,
4.381311713842381
],
[
2.330715842205688,
1.3079204659792565,
5.811639456746257
]
] |
[
[
4.017649040109225,
0,
1.6149739793585622
],
[
1.218731342386322,
4.951993283277512,
2.773040080582102
],
[
0,
0,
5.804937110647974
]
] |
[
20,
20,
12,
46,
46
] |
[
1,
1,
1
] | -0.673964
| 0
| 0
| 71
| 71
|
[
"Ca",
"Mg",
"Pd"
] |
mp-1218915
|
mp-1218915
|
SnTe2Pb
|
# generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe2Pb
_chemical_formula_sum 'Sn1 Te2 Pb1'
_cell_volume 136.75433637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Te Te1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe2Pb
_chemical_formula_sum 'Sn1 Te2 Pb1'
_cell_volume 136.75433637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Te Te1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.2923595,
2.2923595,
3.2530120000000005
],
[
0,
0,
3.253012
],
[
2.2923595,
2.2923595,
2.807330724170027e-16
],
[
0,
0,
0
]
] |
[
[
4.584719,
0,
2.807330724170027e-16
],
[
-2.807330724170027e-16,
4.584719,
2.807330724170027e-16
],
[
0,
0,
6.506024
]
] |
[
50,
52,
52,
82
] |
[
1,
1,
1
] | -0.551165
| 0.4023
| 0.005789
| 123
| 123
|
[
"Pb",
"Sn",
"Te"
] |
mp-1224494
|
mp-1224494
|
HfAlRh
|
# generated using pymatgen
data_HfAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30422139
_cell_length_b 5.30422139
_cell_length_c 8.21768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.35556133
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlRh
_chemical_formula_sum 'Hf4 Al4 Rh4'
_cell_volume 201.51482192
_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 0.33406400 0.66593600 0.21017100 1
Hf Hf1 1 0.66967400 0.33032600 0.32040600 1
Hf Hf2 1 0.66967400 0.33032600 0.67959400 1
Hf Hf3 1 0.33406400 0.66593600 0.78982900 1
Al Al4 1 0.99550500 0.00449500 0.25608600 1
Al Al5 1 0.99550500 0.00449500 0.74391400 1
Al Al6 1 0.82927500 0.65490800 0.00000000 1
Al Al7 1 0.34509200 0.17072500 0.00000000 1
Rh Rh8 1 0.83010700 0.16989300 0.00000000 1
Rh Rh9 1 0.16870200 0.33841000 0.50000000 1
Rh Rh10 1 0.66159000 0.83129800 0.50000000 1
Rh Rh11 1 0.16675800 0.83324200 0.50000000 1
|
# generated using pymatgen
data_HfAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35580400
_cell_length_b 9.15720600
_cell_length_c 8.21768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlRh
_chemical_formula_sum 'Hf8 Al8 Rh8'
_cell_volume 403.02964387
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.83406400 0.78982900 1.0
Hf Hf1 1 0.50000000 0.16967400 0.67959400 1.0
Hf Hf2 1 0.50000000 0.16967400 0.32040600 1.0
Hf Hf3 1 0.50000000 0.83406400 0.21017100 1.0
Hf Hf4 1 0.00000000 0.33406400 0.78982900 1.0
Hf Hf5 1 0.00000000 0.66967400 0.67959400 1.0
Hf Hf6 1 0.00000000 0.66967400 0.32040600 1.0
Hf Hf7 1 0.00000000 0.33406400 0.21017100 1.0
Al Al8 1 0.50000000 0.49550500 0.74391400 1.0
Al Al9 1 0.50000000 0.49550500 0.25608600 1.0
Al Al10 1 0.74209150 0.08718350 0.00000000 1.0
Al Al11 1 0.25790850 0.08718350 0.00000000 1.0
Al Al12 1 0.00000000 0.99550500 0.74391400 1.0
Al Al13 1 0.00000000 0.99550500 0.25608600 1.0
Al Al14 1 0.24209150 0.58718350 0.00000000 1.0
Al Al15 1 0.75790850 0.58718350 0.00000000 1.0
Rh Rh16 1 0.50000000 0.33010700 0.00000000 1.0
Rh Rh17 1 0.25355600 0.91514600 0.50000000 1.0
Rh Rh18 1 0.74644400 0.91514600 0.50000000 1.0
Rh Rh19 1 0.50000000 0.66675800 0.50000000 1.0
Rh Rh20 1 0.00000000 0.83010700 0.00000000 1.0
Rh Rh21 1 0.75355600 0.41514600 0.50000000 1.0
Rh Rh22 1 0.24644400 0.41514600 0.50000000 1.0
Rh Rh23 1 0.00000000 0.16675800 0.50000000 1.0
|
[
[
2.663612950054319,
1.5444209998195035,
6.490563556378
],
[
0.010784155182168628,
3.0959893572283343,
5.584687381108001
],
[
0.010784155182168628,
3.0959893572283343,
2.632994618892
],
[
2.663612950054319,
1.5444209998195035,
1.7271184436220002
],
[
-2.564746547305801,
4.602348135163665,
6.113248687348
],
[
-2.564746547305801,
4.602348135163665,
2.1044333126520005
],
[
1.3174320900170713,
3.833845384792491,
4.820476293940333e-16
],
[
0.008228313570956125,
1.5954048675394898,
1.675321453292094e-16
],
[
-1.2573582781414026,
3.8376918282040826,
3.2478988736162124e-16
],
[
1.356329584792682,
0.7799311255075371,
4.108841
],
[
2.6890711948140424,
3.0586159815801324,
4.108841
],
[
3.986083002659665,
0.7709437625362231,
4.108841
]
] |
[
[
5.30422139,
0,
3.2478988736162124e-16
],
[
-2.600277268777004,
4.62312910047028,
3.2478988736162124e-16
],
[
0,
0,
8.217682
]
] |
[
72,
72,
72,
72,
13,
13,
13,
13,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.758582
| 0
| 0.063944
| 38
| 38
|
[
"Al",
"Hf",
"Rh"
] |
mp-1205981
|
mp-1205981
|
TbBiRh
|
# generated using pymatgen
data_TbBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70892175
_cell_length_b 7.70892175
_cell_length_c 3.99845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999786
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiRh
_chemical_formula_sum 'Tb3 Bi3 Rh3'
_cell_volume 205.78345493
_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
Tb Tb0 1 0.59768800 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.59768800 0.00000000 1
Tb Tb2 1 0.40231200 0.40231200 0.00000000 1
Bi Bi3 1 0.26378500 0.00000000 0.50000000 1
Bi Bi4 1 0.00000000 0.26378500 0.50000000 1
Bi Bi5 1 0.73621500 0.73621500 0.50000000 1
Rh Rh6 1 0.33333300 0.66666700 0.50000000 1
Rh Rh7 1 0.66666700 0.33333300 0.50000000 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70892175
_cell_length_b 7.70892175
_cell_length_c 3.99845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiRh
_chemical_formula_sum 'Tb3 Bi3 Rh3'
_cell_volume 205.78345045
_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
Tb Tb0 1 0.59768800 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.59768800 0.00000000 1.0
Tb Tb2 1 0.40231200 0.40231200 0.00000000 1.0
Bi Bi3 1 0.26378500 0.00000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.26378500 0.50000000 1.0
Bi Bi5 1 0.73621500 0.73621500 0.50000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.50000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0283091720168455e-15,
2.6858840806619306,
1.550695763225109
],
[
3.998458,
2.0258091529807293e-17,
4.607530022913999
],
[
3.998458000000001,
3.9902381345887465,
-2.3037651604925733
],
[
1.9992290000000017,
4.915061316700777,
2.8377117295103633
],
[
1.999229,
2.954728430227754e-17,
2.033497923823749
],
[
1.9992290000000006,
1.7610608985499001,
-1.0167490276875788
],
[
1.9992290000000017,
4.450748143500452,
-1.6623564478356865e-7
],
[
1.9992290000000008,
2.225374071750226,
3.854460791882178
],
[
0,
0,
0
]
] |
[
[
3.998458,
0,
2.448349395612564e-16
],
[
2.555999254351959e-15,
6.676122215250677,
-3.8544611243534654
],
[
0,
0,
7.708921749999999
]
] |
[
65,
65,
65,
83,
83,
83,
45,
45,
45
] |
[
1,
1,
1
] | -0.746721
| 0
| 0
| 189
| 189
|
[
"Bi",
"Rh",
"Tb"
] |
mp-3288
|
mp-3288
|
CsNO2
|
# generated using pymatgen
data_CsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07636709
_cell_length_b 6.07636709
_cell_length_c 8.09620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999009
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNO2
_chemical_formula_sum 'Cs3 N3 O6'
_cell_volume 258.88093577
_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
Cs Cs0 1 0.00000000 0.69064600 0.66666700 1
Cs Cs1 1 0.69064600 0.00000000 0.33333300 1
Cs Cs2 1 0.30935400 0.30935400 0.00000000 1
N N3 1 0.69137100 0.00000000 0.83333300 1
N N4 1 0.00000000 0.69137100 0.16666700 1
N N5 1 0.30862900 0.30862900 0.50000000 1
O O6 1 0.89805300 0.52800600 0.05165600 1
O O7 1 0.47199400 0.37004700 0.38498900 1
O O8 1 0.62995300 0.10194700 0.71832300 1
O O9 1 0.37004700 0.47199400 0.61501100 1
O O10 1 0.52800600 0.89805300 0.94834400 1
O O11 1 0.10194700 0.62995300 0.28167700 1
|
# generated using pymatgen
data_CsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07636709
_cell_length_b 6.07636709
_cell_length_c 8.09620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNO2
_chemical_formula_sum 'Cs3 N3 O6'
_cell_volume 258.88090993
_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
Cs Cs0 1 0.00000000 0.69064600 0.66666667 1.0
Cs Cs1 1 0.69064600 0.00000000 0.33333333 1.0
Cs Cs2 1 0.30935400 0.30935400 0.00000000 1.0
N N3 1 0.69137100 0.00000000 0.83333333 1.0
N N4 1 0.00000000 0.69137100 0.16666667 1.0
N N5 1 0.30862900 0.30862900 0.50000000 1.0
O O6 1 0.89805300 0.52800600 0.05165600 1.0
O O7 1 0.47199400 0.37004700 0.38498933 1.0
O O8 1 0.62995300 0.10194700 0.71832267 1.0
O O9 1 0.37004700 0.47199400 0.61501067 1.0
O O10 1 0.52800600 0.89805300 0.94834400 1.0
O O11 1 0.10194700 0.62995300 0.28167733 1.0
|
[
[
-2.0983096269249693,
3.6343781579888517,
2.6987343333333347
],
[
0.9398743731633092,
1.6279098419255065,
5.397468666666668
],
[
1.1584352537616596,
5.262287999914358,
1.5608756564259042e-15
],
[
0.9376716897632453,
1.6240946831255687,
1.3493698654010016
],
[
-2.1005123103250334,
3.6381933167887897,
6.746833134598999
],
[
4.201024620650066,
9.285889689268864e-17,
4.0481015000000005
],
[
-1.2944456368936121,
3.3149941124100497,
7.677985537831999
],
[
0.47990850646994393,
4.725813525187089,
4.979253903233
],
[
0.8145371304236678,
2.483768362231577,
2.280514172431001
],
[
3.5180925065582227,
0.536474474727269,
3.116949096767001
],
[
1.7437383631946664,
1.9472938875043089,
0.4182174621680021
],
[
3.852721130511946,
2.7785196376827805,
5.8156888275690015
]
] |
[
[
6.076368000176557,
0,
1.7212949630711875e-15
],
[
-3.038184000088279,
5.262287999914358,
3.7207017536064085e-16
],
[
0,
0,
8.096203
]
] |
[
55,
55,
55,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.271365
| 2.3904
| 0
| 152
| 152
|
[
"Cs",
"N",
"O"
] |
mp-1223892
|
mp-1223892
|
K3RbMn2F12
|
# generated using pymatgen
data_K3RbMn2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98525727
_cell_length_b 8.46117700
_cell_length_c 5.98525727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3RbMn2F12
_chemical_formula_sum 'K3 Rb1 Mn2 F12'
_cell_volume 303.10732045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.75000000 0.50000000 1
K K1 1 0.50000000 0.75000000 0.00000000 1
K K2 1 0.00000000 0.25000000 0.50000000 1
Rb Rb3 1 0.50000000 0.25000000 0.00000000 1
Mn Mn4 1 0.00000000 0.99900100 0.00000000 1
Mn Mn5 1 0.50000000 0.50099900 0.50000000 1
F F6 1 0.00000000 0.21722200 0.00000000 1
F F7 1 0.50000000 0.71899600 0.50000000 1
F F8 1 0.28077500 0.50158300 0.28320500 1
F F9 1 0.78320500 0.99841700 0.78077500 1
F F10 1 0.28077500 0.50158300 0.71679500 1
F F11 1 0.78320500 0.99841700 0.21922500 1
F F12 1 0.00000000 0.78100400 0.00000000 1
F F13 1 0.50000000 0.28277800 0.50000000 1
F F14 1 0.71922500 0.50158300 0.71679500 1
F F15 1 0.21679500 0.99841700 0.21922500 1
F F16 1 0.71922500 0.50158300 0.28320500 1
F F17 1 0.21679500 0.99841700 0.78077500 1
|
# generated using pymatgen
data_K3RbMn2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98525727
_cell_length_b 5.98525727
_cell_length_c 8.46117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3RbMn2F12
_chemical_formula_sum 'K3 Rb1 Mn2 F12'
_cell_volume 303.10732084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
K K2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.75099900 1.0
Mn Mn5 1 0.00000000 0.50000000 0.24900100 1.0
F F6 1 0.50000000 0.00000000 0.53277800 1.0
F F7 1 0.00000000 0.50000000 0.03100400 1.0
F F8 1 0.78320500 0.71922500 0.24841700 1.0
F F9 1 0.28077500 0.21679500 0.75158300 1.0
F F10 1 0.21679500 0.71922500 0.24841700 1.0
F F11 1 0.71922500 0.21679500 0.75158300 1.0
F F12 1 0.50000000 0.00000000 0.96899600 1.0
F F13 1 0.00000000 0.50000000 0.46722200 1.0
F F14 1 0.21679500 0.28077500 0.24841700 1.0
F F15 1 0.71922500 0.78320500 0.75158300 1.0
F F16 1 0.78320500 0.28077500 0.24841700 1.0
F F17 1 0.28077500 0.78320500 0.75158300 1.0
|
[
[
5.98525727,
2.992628635,
2.1152942500000003
],
[
2.992628635,
4.620209493670018e-32,
2.11529425
],
[
5.98525727,
2.992628635,
6.34588275
],
[
2.9926286349999995,
5.98525727,
6.34588275
],
[
2.7584518179084518e-33,
2.852202507028179e-32,
0.008452715822998825
],
[
2.992628635,
2.992628635,
4.2221357841769995
],
[
5.98525727,
5.98525727,
6.6232232097059995
],
[
2.992628635,
2.992628635,
2.3776245817080004
],
[
4.30474666001575,
4.29020248484965,
4.2171944568090005
],
[
1.2975738498496505,
1.3121180250157507,
0.013394043190999228
],
[
4.30474666001575,
1.6950547851503501,
4.217194456809
],
[
1.2975738498496503,
4.67313924498425,
0.013394043190999435
],
[
5.98525727,
5.98525727,
1.8529639182920004
],
[
2.992628635,
2.992628635,
6.068542290294
],
[
1.68051060998425,
1.6950547851503508,
4.217194456809
],
[
4.68768342015035,
4.67313924498425,
0.013394043190999641
],
[
1.6805106099842497,
4.29020248484965,
4.217194456809
],
[
4.68768342015035,
1.31211802501575,
0.013394043190999436
]
] |
[
[
5.98525727,
0,
3.6649130788894627e-16
],
[
-3.6649130788894627e-16,
5.98525727,
3.6649130788894627e-16
],
[
0,
0,
8.461177
]
] |
[
19,
19,
19,
37,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.894857
| 3.37
| 0.00197
| 115
| 115
|
[
"F",
"K",
"Mn",
"Rb"
] |
mp-1113542
|
mp-1113542
|
Cs2LuAgCl6
|
# generated using pymatgen
data_Cs2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61589642
_cell_length_b 7.61589642
_cell_length_c 7.61589642
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LuAgCl6
_chemical_formula_sum 'Cs2 Lu1 Ag1 Cl6'
_cell_volume 312.35473062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75934500 0.24065500 0.24065500 1
Cl Cl5 1 0.24065500 0.24065500 0.75934500 1
Cl Cl6 1 0.24065500 0.75934500 0.75934500 1
Cl Cl7 1 0.24065500 0.75934500 0.24065500 1
Cl Cl8 1 0.75934500 0.24065500 0.75934500 1
Cl Cl9 1 0.75934500 0.75934500 0.24065500 1
|
# generated using pymatgen
data_Cs2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77050401
_cell_length_b 10.77050401
_cell_length_c 10.77050401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LuAgCl6
_chemical_formula_sum 'Cs8 Lu4 Ag4 Cl24'
_cell_volume 1249.41892484
_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
Lu Lu8 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu11 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 0.24065500 0.00000000 1.0
Cl Cl17 1 0.74065500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75934500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74065500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25934500 1.0
Cl Cl21 1 0.75934500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74065500 0.50000000 1.0
Cl Cl23 1 0.74065500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25934500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24065500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75934500 1.0
Cl Cl27 1 0.75934500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24065500 0.50000000 1.0
Cl Cl29 1 0.24065500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75934500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24065500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75934500 1.0
Cl Cl33 1 0.25934500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74065500 0.00000000 1.0
Cl Cl35 1 0.24065500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25934500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74065500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25934500 1.0
Cl Cl39 1 0.25934500 0.50000000 0.00000000 1.0
|
[
[
2.198519924103654,
1.5545883469074286,
3.807948210000002
],
[
6.595559772310961,
4.663765040722282,
11.423844630000001
],
[
0,
0,
0
],
[
4.397039848207307,
3.1091766938148555,
7.61589642
],
[
3.2566895487739846,
4.721875553129681,
5.640751762955102
],
[
2.1163392493406596,
1.4964778345000274,
7.61589642
],
[
5.5373901476406315,
1.4964778345000287,
9.591041077044899
],
[
3.256689548773983,
4.721875553129681,
9.5910410770449
],
[
5.537390147640633,
1.4964778345000287,
5.640751762955101
],
[
6.677740447073957,
4.721875553129682,
7.615896420000001
]
] |
[
[
6.5955597723109625,
0,
3.8079482099999997
],
[
2.1985199241036524,
6.218353387629709,
3.807948210000001
],
[
0,
0,
7.61589642
]
] |
[
55,
55,
71,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.217611
| 3.7426
| 0
| 225
| 225
|
[
"Ag",
"Cl",
"Cs",
"Lu"
] |
mp-541310
|
mp-541310
|
CaGaGe
|
# generated using pymatgen
data_CaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24428061
_cell_length_b 4.24428061
_cell_length_c 17.64258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000944
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaGe
_chemical_formula_sum 'Ca4 Ga4 Ge4'
_cell_volume 275.23332174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Ca Ca2 1 0.00000000 0.00000000 0.25000000 1
Ca Ca3 1 0.00000000 0.00000000 0.75000000 1
Ga Ga4 1 0.33333300 0.66666700 0.15207700 1
Ga Ga5 1 0.66666700 0.33333300 0.65207700 1
Ga Ga6 1 0.66666700 0.33333300 0.84792300 1
Ga Ga7 1 0.33333300 0.66666700 0.34792300 1
Ge Ge8 1 0.33333300 0.66666700 0.60989600 1
Ge Ge9 1 0.66666700 0.33333300 0.10989600 1
Ge Ge10 1 0.66666700 0.33333300 0.39010400 1
Ge Ge11 1 0.33333300 0.66666700 0.89010400 1
|
# generated using pymatgen
data_CaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24428061
_cell_length_b 4.24428061
_cell_length_c 17.64258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaGe
_chemical_formula_sum 'Ca4 Ga4 Ge4'
_cell_volume 275.23334849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.25000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.15207700 1.0
Ga Ga5 1 0.66666667 0.33333333 0.65207700 1.0
Ga Ga6 1 0.66666667 0.33333333 0.84792300 1.0
Ga Ga7 1 0.33333333 0.66666667 0.34792300 1.0
Ge Ge8 1 0.33333333 0.66666667 0.60989600 1.0
Ge Ge9 1 0.66666667 0.33333333 0.10989600 1.0
Ge Ge10 1 0.66666667 0.33333333 0.39010400 1.0
Ge Ge11 1 0.33333333 0.66666667 0.89010400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
8.821293
],
[
0,
0,
13.231939500000001
],
[
0,
0,
4.4106465
],
[
2.122140002201236,
1.225218334623548,
14.959554448878002
],
[
1.389895604385822e-16,
2.4504366692470962,
6.1382614488780005
],
[
1.389895604385822e-16,
2.4504366692470962,
2.683031551122003
],
[
2.122140002201236,
1.225218334623548,
11.504324551122002
],
[
2.122140002201236,
1.225218334623548,
6.882443368944002
],
[
1.389895604385822e-16,
2.4504366692470962,
15.703736368944002
],
[
1.389895604385822e-16,
2.4504366692470962,
10.760142631056002
],
[
2.122140002201236,
1.225218334623548,
1.9388496310560008
]
] |
[
[
4.244280004402472,
0,
1.2023066728725871e-15
],
[
-2.1221400022012364,
3.675655003870644,
2.5988723318598375e-16
],
[
0,
0,
17.642586
]
] |
[
20,
20,
20,
20,
31,
31,
31,
31,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.523974
| 0
| 0
| 194
| 194
|
[
"Ca",
"Ga",
"Ge"
] |
mp-1217421
|
mp-1217421
|
TbZnCuAs2
|
# generated using pymatgen
data_TbZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558712
_cell_length_b 4.12558712
_cell_length_c 6.72384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998592
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnCuAs2
_chemical_formula_sum 'Tb1 Zn1 Cu1 As2'
_cell_volume 99.11052647
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.98375800 1
Zn Zn1 1 0.33333300 0.66666700 0.37597900 1
Cu Cu2 1 0.00000000 0.00000000 0.63965700 1
As As3 1 0.00000000 0.00000000 0.25243600 1
As As4 1 0.33333300 0.66666700 0.74817000 1
|
# generated using pymatgen
data_TbZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558712
_cell_length_b 4.12558712
_cell_length_c 6.72384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnCuAs2
_chemical_formula_sum 'Tb1 Zn1 Cu1 As2'
_cell_volume 99.11051230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.98375800 1.0
Zn Zn1 1 0.33333333 0.66666667 0.37597900 1.0
Cu Cu2 1 0.00000000 0.00000000 0.63965700 1.0
As As3 1 0.00000000 0.00000000 0.25243600 1.0
As As4 1 0.33333333 0.66666667 0.74817000 1.0
|
[
[
6.684576595584341e-16,
2.381908665325316,
0.10920865800600041
],
[
2.062793999001905,
1.1909543326626582,
4.195819232703
],
[
0,
0,
2.4228897581489988
],
[
0,
0,
5.026502968451999
],
[
2.062793999001905,
1.1909543326626582,
1.6932653826900008
]
] |
[
[
4.125587998003811,
0,
1.1686839639180122e-15
],
[
-2.0627939990019053,
3.572862997987974,
2.526193530555773e-16
],
[
0,
0,
6.723843
]
] |
[
65,
30,
29,
33,
33
] |
[
1,
1,
1
] | -0.670483
| 0.0556
| 0.017435
| 156
| 156
|
[
"As",
"Cu",
"Tb",
"Zn"
] |
mp-8720
|
mp-8720
|
Rb2MnTe2
|
# generated using pymatgen
data_Rb2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09730145
_cell_length_b 9.09730145
_cell_length_c 9.09730145
_cell_angle_alpha 133.67310725
_cell_angle_beta 129.65684122
_cell_angle_gamma 70.80822504
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnTe2
_chemical_formula_sum 'Rb4 Mn2 Te4'
_cell_volume 410.68883416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46768000 0.14366300 0.32401700 1
Rb Rb1 1 0.81964600 0.64366300 0.17598300 1
Rb Rb2 1 0.53232000 0.85633700 0.67598300 1
Rb Rb3 1 0.18035400 0.35633700 0.82401700 1
Mn Mn4 1 0.00000000 0.75000000 0.75000000 1
Mn Mn5 1 0.00000000 0.25000000 0.25000000 1
Te Te6 1 0.08501700 0.89650400 0.18851400 1
Te Te7 1 0.91498300 0.10349600 0.81148600 1
Te Te8 1 0.29201000 0.60349600 0.68851400 1
Te Te9 1 0.70799000 0.39650400 0.31148600 1
|
# generated using pymatgen
data_Rb2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15694600
_cell_length_b 7.73871800
_cell_length_c 14.83017000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnTe2
_chemical_formula_sum 'Rb8 Mn4 Te8'
_cell_volume 821.37766877
_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 0.50000000 0.82401700 0.64366300 1.0
Rb Rb1 1 0.00000000 0.17598300 0.64366300 1.0
Rb Rb2 1 0.00000000 0.67598300 0.85633700 1.0
Rb Rb3 1 0.50000000 0.32401700 0.85633700 1.0
Rb Rb4 1 0.00000000 0.32401700 0.14366300 1.0
Rb Rb5 1 0.50000000 0.67598300 0.14366300 1.0
Rb Rb6 1 0.50000000 0.17598300 0.35633700 1.0
Rb Rb7 1 0.00000000 0.82401700 0.35633700 1.0
Mn Mn8 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.25000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.75000000 0.50000000 0.50000000 1.0
Te Te12 1 0.00000000 0.18851350 0.89650350 1.0
Te Te13 1 0.50000000 0.31148650 0.60349650 1.0
Te Te14 1 0.00000000 0.68851350 0.60349650 1.0
Te Te15 1 0.50000000 0.81148650 0.89650350 1.0
Te Te16 1 0.50000000 0.68851350 0.39650350 1.0
Te Te17 1 0.00000000 0.81148650 0.10349650 1.0
Te Te18 1 0.50000000 0.18851350 0.10349650 1.0
Te Te19 1 0.00000000 0.31148650 0.39650350 1.0
|
[
[
4.885052555198189,
3.652138509026297,
2.320492312214972
],
[
2.090712115341973,
1.2373718602662476,
4.886604489804384
],
[
0.2866879259866439,
3.208656706307144,
0.6700733668337214
],
[
3.0810283658428603,
5.623423355067194,
-1.8960388107556911
],
[
4.934999542278363,
1.4208409968405888e-16,
-2.1114177244624392
],
[
1.644999847426121,
3.24792200993526e-17,
8.393495541845853
],
[
-0.6075227640577912,
6.277510988511438,
-1.419967132134987
],
[
5.779263245242624,
0.5832842268220032,
4.41053281118368
],
[
1.6119628533725585,
4.857374404503923,
3.7676277182149938
],
[
3.5597776278122746,
2.003420810829518,
-0.7770620391663018
]
] |
[
[
6.579999389704485,
0,
-2.8152236326165863
],
[
-1.4082589085196506,
6.860795215333441,
-3.291512138334721
],
[
0,
0,
9.09730145
]
] |
[
37,
37,
37,
37,
25,
25,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.925378
| 0
| 0
| 72
| 72
|
[
"Mn",
"Rb",
"Te"
] |
mp-20261
|
mp-20261
|
Mn(GaSe2)2
|
# generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81400557
_cell_length_b 6.81400557
_cell_length_c 6.81400557
_cell_angle_alpha 130.40090455
_cell_angle_beta 130.40090455
_cell_angle_gamma 72.76666134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(GaSe2)2
_chemical_formula_sum 'Mn1 Ga2 Se4'
_cell_volume 179.24581397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.40039300 0.88688900 0.01939200 1
Se Se4 1 0.11311100 0.13250400 0.51350400 1
Se Se5 1 0.61899900 0.59960700 0.48649600 1
Se Se6 1 0.86749600 0.38100100 0.98060800 1
|
# generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71620000
_cell_length_b 5.71620000
_cell_length_c 10.97145400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(GaSe2)2
_chemical_formula_sum 'Mn2 Ga4 Se8'
_cell_volume 358.49162752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.75000000 1.0
Se Se6 1 0.75294400 0.26644800 0.13394500 1.0
Se Se7 1 0.76644800 0.74705600 0.36605500 1.0
Se Se8 1 0.23355200 0.25294400 0.36605500 1.0
Se Se9 1 0.24705600 0.73355200 0.13394500 1.0
Se Se10 1 0.25294400 0.76644800 0.63394500 1.0
Se Se11 1 0.26644800 0.24705600 0.86605500 1.0
Se Se12 1 0.73355200 0.75294400 0.86605500 1.0
Se Se13 1 0.74705600 0.23355200 0.63394500 1.0
|
[
[
0,
0,
0
],
[
2.0406092217597065,
2.5347091837926707,
-2.3976310325400374
],
[
0.4663855593896869,
3.8020637756890068,
1.0093717527339212
],
[
1.6555744927490632,
1.931453467468382,
-0.048090550903915175
],
[
-0.07732810638259563,
3.0396587391327445,
3.279773637874959
],
[
3.0652289410675935,
0.6717131419601601,
3.1867771013702364
],
[
3.5189574783863233,
4.496006317191029,
-2.380968383239367
]
] |
[
[
5.189056546499747,
0,
-2.397631033087956
],
[
-1.107838102980333,
5.069418367585342,
-2.3976310319921197
],
[
0,
0,
6.81400557
]
] |
[
25,
31,
31,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.830187
| 0.8787
| 0
| 82
| 82
|
[
"Mn",
"Ga",
"Se"
] |
mp-882
|
mp-882
|
Ti6O
|
# generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11325189
_cell_length_b 5.11325189
_cell_length_c 4.74970900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6O
_chemical_formula_sum 'Ti6 O1'
_cell_volume 107.54544366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66840500 0.66840500 0.26084200 1
Ti Ti1 1 0.00000000 0.66840500 0.73915800 1
Ti Ti2 1 0.66840500 0.00000000 0.73915800 1
Ti Ti3 1 0.33159500 0.33159500 0.73915800 1
Ti Ti4 1 0.00000000 0.33159500 0.26084200 1
Ti Ti5 1 0.33159500 0.00000000 0.26084200 1
O O6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11325189
_cell_length_b 5.11325189
_cell_length_c 4.74970900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6O
_chemical_formula_sum 'Ti6 O1'
_cell_volume 107.54544214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66840500 0.66840500 0.26084200 1.0
Ti Ti1 1 0.00000000 0.66840500 0.73915800 1.0
Ti Ti2 1 0.66840500 0.00000000 0.73915800 1.0
Ti Ti3 1 0.33159500 0.33159500 0.73915800 1.0
Ti Ti4 1 0.00000000 0.33159500 0.26084200 1.0
Ti Ti5 1 0.33159500 0.00000000 0.26084200 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.5107854050220006,
1.4683710005681205,
-0.8477644168801834
],
[
1.238923594978002,
4.428206096497595,
0.8610970740153611
],
[
1.2389235949780009,
1.4683710005681205,
0.8477643435843663
],
[
1.2389235949780013,
2.959835095929475,
3.4043902513600948
],
[
3.510785405022002,
4.428206096497595,
-0.8610972950555392
],
[
3.5107854050220015,
2.959835095929475,
1.708861490895545
],
[
0,
0,
0
]
] |
[
[
4.749709,
0,
2.908357961865688e-16
],
[
1.6953691253448183e-15,
4.428206096497595,
-2.556626055520089
],
[
0,
0,
5.11325189
]
] |
[
22,
22,
22,
22,
22,
22,
8
] |
[
1,
1,
1
] | -0.904961
| 0
| 0.011734
| 162
| 162
|
[
"O",
"Ti"
] |
mp-1114677
|
mp-1114677
|
Rb3SbF6
|
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89303954
_cell_length_b 6.89303954
_cell_length_c 6.89303954
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb3 Sb1 F6'
_cell_volume 231.58867119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77400400 0.22599600 0.22599600 1
F F5 1 0.22599600 0.22599600 0.77400400 1
F F6 1 0.22599600 0.77400400 0.77400400 1
F F7 1 0.22599600 0.77400400 0.22599600 1
F F8 1 0.77400400 0.22599600 0.77400400 1
F F9 1 0.77400400 0.77400400 0.22599600 1
|
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74823000
_cell_length_b 9.74823000
_cell_length_c 9.74823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb12 Sb4 F24'
_cell_volume 926.35468574
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 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
F F16 1 0.00000000 0.22599600 0.00000000 1.0
F F17 1 0.72599600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77400400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72599600 1.0
F F20 1 0.00000000 0.50000000 0.27400400 1.0
F F21 1 0.77400400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72599600 0.50000000 1.0
F F23 1 0.72599600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27400400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22599600 1.0
F F26 1 0.00000000 0.00000000 0.77400400 1.0
F F27 1 0.77400400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22599600 0.50000000 1.0
F F29 1 0.22599600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77400400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22599600 1.0
F F32 1 0.50000000 0.50000000 0.77400400 1.0
F F33 1 0.27400400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72599600 0.00000000 1.0
F F35 1 0.22599600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27400400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72599600 1.0
F F38 1 0.50000000 0.00000000 0.27400400 1.0
F F39 1 0.27400400 0.50000000 0.00000000 1.0
|
[
[
1.9898491169768673,
1.4070358041524071,
3.446519770000002
],
[
5.969547350930602,
4.22110741245722,
10.339559310000002
],
[
3.9796982339537346,
2.8140716083048143,
6.893039540000002
],
[
0,
0,
0
],
[
2.889244999057476,
4.356205362228717,
5.004319133881841
],
[
1.7987917641612168,
1.2719378543809088,
6.89303954
],
[
5.070151468849994,
1.2719378543809108,
8.781759946118163
],
[
2.889244999057476,
4.356205362228717,
8.781759946118163
],
[
5.070151468849994,
1.2719378543809101,
5.004319133881841
],
[
6.1606047037462535,
4.356205362228718,
6.893039540000003
]
] |
[
[
5.969547350930601,
0,
3.4465197700000014
],
[
1.9898491169768673,
5.628143216609626,
3.446519770000001
],
[
0,
0,
6.89303954
]
] |
[
37,
37,
37,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.837066
| 3.8167
| 0.022537
| 225
| 225
|
[
"F",
"Rb",
"Sb"
] |
mp-22864
|
mp-22864
|
Bi2Pt
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83318600
_cell_length_b 6.83318600
_cell_length_c 6.83318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi8 Pt4'
_cell_volume 319.05806520
_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 0.37009600 0.37009600 0.37009600 1
Bi Bi1 1 0.12990400 0.62990400 0.87009600 1
Bi Bi2 1 0.87009600 0.12990400 0.62990400 1
Bi Bi3 1 0.62990400 0.87009600 0.12990400 1
Bi Bi4 1 0.62990400 0.62990400 0.62990400 1
Bi Bi5 1 0.87009600 0.37009600 0.12990400 1
Bi Bi6 1 0.12990400 0.87009600 0.37009600 1
Bi Bi7 1 0.37009600 0.12990400 0.87009600 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.50000000 0.00000000 0.50000000 1
Pt Pt10 1 0.50000000 0.50000000 0.00000000 1
Pt Pt11 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83318600
_cell_length_b 6.83318600
_cell_length_c 6.83318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi8 Pt4'
_cell_volume 319.05806520
_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 0.37009600 0.37009600 0.37009600 1.0
Bi Bi1 1 0.12990400 0.62990400 0.87009600 1.0
Bi Bi2 1 0.87009600 0.12990400 0.62990400 1.0
Bi Bi3 1 0.62990400 0.87009600 0.12990400 1.0
Bi Bi4 1 0.62990400 0.62990400 0.62990400 1.0
Bi Bi5 1 0.87009600 0.37009600 0.12990400 1.0
Bi Bi6 1 0.12990400 0.87009600 0.37009600 1.0
Bi Bi7 1 0.37009600 0.12990400 0.87009600 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.528934805856,
2.528934805856,
2.528934805856
],
[
0.8876581941439998,
4.304251194144,
5.945527805856001
],
[
5.945527805856,
0.887658194144,
4.304251194144001
],
[
4.304251194144,
5.945527805856,
0.8876581941440006
],
[
4.304251194144,
4.304251194144,
4.304251194144001
],
[
5.945527805856,
2.528934805856,
0.8876581941440005
],
[
0.8876581941439997,
5.945527805856,
2.5289348058560006
],
[
2.528934805856,
0.887658194144,
5.945527805856001
],
[
0,
0,
0
],
[
3.416593,
0,
3.416593
],
[
3.416593,
3.416593,
4.1841196814392533e-16
],
[
-2.0920598407196267e-16,
3.416593,
3.416593
]
] |
[
[
6.833186,
0,
4.1841196814392533e-16
],
[
-4.1841196814392533e-16,
6.833186,
4.1841196814392533e-16
],
[
0,
0,
6.833186
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.23804
| 0
| 0.009289
| 205
| 205
|
[
"Bi",
"Pt"
] |
mp-776532
|
mp-776532
|
HfO2
|
# generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85944900
_cell_length_b 4.85944900
_cell_length_c 3.22453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfO2
_chemical_formula_sum 'Hf2 O4'
_cell_volume 76.14486370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.80525900 0.19474100 0.50000000 1
O O3 1 0.30525900 0.30525900 0.00000000 1
O O4 1 0.69474100 0.69474100 0.00000000 1
O O5 1 0.19474100 0.80525900 0.50000000 1
|
# generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85944900
_cell_length_b 4.85944900
_cell_length_c 3.22453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfO2
_chemical_formula_sum 'Hf2 O4'
_cell_volume 76.14486370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.19474100 0.80525900 0.50000000 1.0
O O3 1 0.30525900 0.30525900 0.00000000 1.0
O O4 1 0.69474100 0.69474100 0.00000000 1.0
O O5 1 0.80525900 0.19474100 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.6122654999999995,
2.4297245,
2.4297245000000003
],
[
1.6122654999999995,
3.9131150422909995,
0.9463339577090004
],
[
-9.083147397510648e-17,
1.4833905422909999,
1.483390542291
],
[
-2.0672395919838384e-16,
3.376058457709,
3.376058457709
],
[
1.6122654999999997,
0.9463339577090001,
3.9131150422909995
]
] |
[
[
3.224531,
0,
1.974455783950707e-16
],
[
-2.975554331734903e-16,
4.859449,
2.975554331734903e-16
],
[
0,
0,
4.859449
]
] |
[
72,
72,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.994975
| 3.9087
| 0.024836
| 136
| 136
|
[
"Hf",
"O"
] |
mp-1188425
|
mp-1188425
|
NpB4
|
# generated using pymatgen
data_NpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06495100
_cell_length_b 7.06495100
_cell_length_c 3.99034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpB4
_chemical_formula_sum 'Np4 B16'
_cell_volume 199.17236511
_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
Np Np0 1 0.81201800 0.31201800 0.00000000 1
Np Np1 1 0.18798200 0.68798200 0.00000000 1
Np Np2 1 0.31201800 0.18798200 0.00000000 1
Np Np3 1 0.68798200 0.81201800 0.00000000 1
B B4 1 0.50000000 0.50000000 0.79893400 1
B B5 1 0.00000000 0.00000000 0.79893400 1
B B6 1 0.50000000 0.50000000 0.20106600 1
B B7 1 0.00000000 0.00000000 0.20106600 1
B B8 1 0.41283600 0.91283600 0.50000000 1
B B9 1 0.58716400 0.08716400 0.50000000 1
B B10 1 0.91283600 0.58716400 0.50000000 1
B B11 1 0.08716400 0.41283600 0.50000000 1
B B12 1 0.67788700 0.53947200 0.50000000 1
B B13 1 0.32211300 0.46052800 0.50000000 1
B B14 1 0.17788700 0.96052800 0.50000000 1
B B15 1 0.82211300 0.03947200 0.50000000 1
B B16 1 0.46052800 0.67788700 0.50000000 1
B B17 1 0.53947200 0.32211300 0.50000000 1
B B18 1 0.03947200 0.17788700 0.50000000 1
B B19 1 0.96052800 0.82211300 0.50000000 1
|
# generated using pymatgen
data_NpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06495100
_cell_length_b 7.06495100
_cell_length_c 3.99034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpB4
_chemical_formula_sum 'Np4 B16'
_cell_volume 199.17236511
_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
Np Np0 1 0.31201800 0.81201800 0.00000000 1.0
Np Np1 1 0.68798200 0.18798200 0.00000000 1.0
Np Np2 1 0.18798200 0.31201800 0.00000000 1.0
Np Np3 1 0.81201800 0.68798200 0.00000000 1.0
B B4 1 0.50000000 0.50000000 0.79893400 1.0
B B5 1 0.00000000 0.00000000 0.79893400 1.0
B B6 1 0.50000000 0.50000000 0.20106600 1.0
B B7 1 0.00000000 0.00000000 0.20106600 1.0
B B8 1 0.91283600 0.41283600 0.50000000 1.0
B B9 1 0.08716400 0.58716400 0.50000000 1.0
B B10 1 0.58716400 0.91283600 0.50000000 1.0
B B11 1 0.41283600 0.08716400 0.50000000 1.0
B B12 1 0.53947200 0.67788700 0.50000000 1.0
B B13 1 0.46052800 0.32211300 0.50000000 1.0
B B14 1 0.96052800 0.17788700 0.50000000 1.0
B B15 1 0.03947200 0.82211300 0.50000000 1.0
B B16 1 0.67788700 0.46052800 0.50000000 1.0
B B17 1 0.32211300 0.53947200 0.50000000 1.0
B B18 1 0.17788700 0.03947200 0.50000000 1.0
B B19 1 0.82211300 0.96052800 0.50000000 1.0
|
[
[
3.9903479999999996,
5.7368673811179995,
2.204391881118001
],
[
3.990348,
1.3280836188820002,
4.8605591188820005
],
[
3.990348,
2.2043918811180006,
1.3280836188820004
],
[
3.9903479999999996,
4.8605591188820005,
5.736867381118
],
[
3.1880246890320003,
3.5324755,
3.5324755000000003
],
[
3.1880246890320003,
0,
1.9521021155128874e-16
],
[
0.8023233109679997,
3.5324755,
3.5324755000000003
],
[
0.802323310968,
0,
4.9128133732913384e-17
],
[
1.9951739999999998,
2.9166661110359997,
6.4491416110360005
],
[
1.9951739999999996,
4.148284888964,
0.6158093889640005
],
[
1.9951739999999996,
6.4491416110360005,
4.1482848889640005
],
[
1.995174,
0.6158093889640001,
2.916666111036
],
[
1.9951739999999996,
4.789238438537,
3.811343245872001
],
[
1.9951739999999998,
2.275712561463,
3.2536077541280006
],
[
1.9951739999999998,
1.2567629385369998,
6.786083254128001
],
[
1.9951739999999996,
5.8081880614629995,
0.27886774587200047
],
[
1.9951739999999996,
3.2536077541279997,
4.789238438537001
],
[
1.9951739999999998,
3.8113432458720005,
2.275712561463
],
[
1.9951739999999998,
0.27886774587200003,
1.256762938537
],
[
1.9951739999999993,
6.786083254128001,
5.808188061463
]
] |
[
[
3.990348,
0,
2.443383452842021e-16
],
[
-4.326034814141446e-16,
7.064951,
4.326034814141446e-16
],
[
0,
0,
7.064951
]
] |
[
93,
93,
93,
93,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.418897
| 0
| 0
| 127
| 127
|
[
"B",
"Np"
] |
mp-1025174
|
mp-1025174
|
U2Mo2C3
|
# generated using pymatgen
data_U2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16131276
_cell_length_b 6.16131276
_cell_length_c 5.57773931
_cell_angle_alpha 68.90045325
_cell_angle_beta 68.90045325
_cell_angle_gamma 29.72056962
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Mo2C3
_chemical_formula_sum 'U2 Mo2 C3'
_cell_volume 97.42233358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.60258100 0.60258100 0.19142300 1
U U1 1 0.39741900 0.39741900 0.80857700 1
Mo Mo2 1 0.84581800 0.84581800 0.33632500 1
Mo Mo3 1 0.15418200 0.15418200 0.66367500 1
C C4 1 0.74998000 0.74998000 0.75817100 1
C C5 1 0.25002000 0.25002000 0.24182900 1
C C6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91048399
_cell_length_b 3.16029600
_cell_length_c 5.57773931
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.86656220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Mo2C3
_chemical_formula_sum 'U4 Mo4 C6'
_cell_volume 194.84466699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.10258100 0.50000000 0.80857700 1.0
U U1 1 0.39741900 0.00000000 0.19142300 1.0
U U2 1 0.60258100 0.00000000 0.80857700 1.0
U U3 1 0.89741900 0.50000000 0.19142300 1.0
Mo Mo4 1 0.34581800 0.50000000 0.66367500 1.0
Mo Mo5 1 0.15418200 0.00000000 0.33632500 1.0
Mo Mo6 1 0.84581800 0.00000000 0.66367500 1.0
Mo Mo7 1 0.65418200 0.50000000 0.33632500 1.0
C C8 1 0.24998000 0.50000000 0.24182900 1.0
C C9 1 0.25002000 0.00000000 0.75817100 1.0
C C10 1 0.00000000 0.00000000 0.00000000 1.0
C C11 1 0.74998000 0.00000000 0.24182900 1.0
C C12 1 0.75002000 0.50000000 0.75817100 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.1119689138836977,
0.9908900574744589,
4.190774521354027
],
[
1.4098500482035718,
4.185551945181747,
-0.8478875489430324
],
[
0.29177730185580186,
1.7409668565433487,
1.0996466423292548
],
[
2.2300416602314677,
3.435475146112858,
2.2432403300817403
],
[
0.35977348639735846,
3.9246282095958582,
1.355909811351483
],
[
2.1620454756899115,
1.2518137930603477,
1.9869771610595135
],
[
0,
0,
0
]
] |
[
[
3.05459699559247,
0,
-0.8104986050272943
],
[
-0.5327780335052004,
5.176442002656207,
-2.00792718256171
],
[
0,
0,
6.1613127599999995
]
] |
[
92,
92,
42,
42,
6,
6,
6
] |
[
1,
1,
1
] | -0.205168
| 0
| 0.052841
| 12
| 12
|
[
"C",
"Mo",
"U"
] |
mp-2233
|
mp-2233
|
Th2Ag
|
# generated using pymatgen
data_Th2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12452530
_cell_length_b 6.12452530
_cell_length_c 6.12452530
_cell_angle_alpha 103.38188784
_cell_angle_beta 103.38188784
_cell_angle_gamma 122.48774736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Ag
_chemical_formula_sum 'Th4 Ag2'
_cell_volume 169.88084954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15411200 0.65411200 0.80822400 1
Th Th1 1 0.84588800 0.34588800 0.19177600 1
Th Th2 1 0.34588800 0.15411200 0.50000000 1
Th Th3 1 0.65411200 0.84588800 0.50000000 1
Ag Ag4 1 0.25000000 0.25000000 0.00000000 1
Ag Ag5 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Th2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59322400
_cell_length_b 7.59322400
_cell_length_c 5.89280400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Ag
_chemical_formula_sum 'Th8 Ag4'
_cell_volume 339.76169975
_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 0.15411200 0.65411200 0.50000000 1.0
Th Th1 1 0.84588800 0.34588800 0.50000000 1.0
Th Th2 1 0.15411200 0.34588800 0.00000000 1.0
Th Th3 1 0.84588800 0.65411200 0.00000000 1.0
Th Th4 1 0.65411200 0.15411200 0.00000000 1.0
Th Th5 1 0.34588800 0.84588800 0.00000000 1.0
Th Th6 1 0.65411200 0.84588800 0.50000000 1.0
Th Th7 1 0.34588800 0.15411200 0.50000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.25000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
6.457594804459911,
4.339532614869166,
6.605918824539485
],
[
1.2915189609064857,
1.0296875702146298,
3.7709938849158555
],
[
4.670711163039176,
2.684610092541898,
3.7376266209306532
],
[
3.078402602327221,
2.6846100925418974,
6.639286088524688
],
[
3.8745568829238697,
5.369220185083796,
2.126193704859742
],
[
6.457594804552221,
5.369220185083795,
9.668181474590142
]
] |
[
[
5.166075843256703,
0,
2.8349249394607994
],
[
2.583037922109694,
5.369220185083796,
1.417462469994542
],
[
0,
0,
6.1245253
]
] |
[
90,
90,
90,
90,
47,
47
] |
[
1,
1,
1
] | -0.067638
| 0
| 0.018752
| 140
| 140
|
[
"Th",
"Ag"
] |
mp-1185076
|
mp-1185076
|
LaHoIn2
|
# generated using pymatgen
data_LaHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46182713
_cell_length_b 5.46182713
_cell_length_c 5.46182713
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHoIn2
_chemical_formula_sum 'La1 Ho1 In2'
_cell_volume 115.21230164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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_LaHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72419000
_cell_length_b 7.72419000
_cell_length_c 7.72419000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHoIn2
_chemical_formula_sum 'La4 Ho4 In8'
_cell_volume 460.84920702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
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
],
[
3.1533873637727003,
2.2297815886316483,
5.46182713
],
[
4.730081045659051,
3.3446723829474707,
8.192740695
],
[
1.5766936818863502,
1.1148907943158233,
2.7309135650000003
]
] |
[
[
4.730081045659051,
0,
2.7309135650000003
],
[
1.5766936818863502,
4.459563177263293,
2.730913565
],
[
0,
0,
5.461827129999999
]
] |
[
57,
67,
49,
49
] |
[
1,
1,
1
] | -0.47258
| 0
| 0
| 225
| 225
|
[
"Ho",
"In",
"La"
] |
mp-1102390
|
mp-1102390
|
Eu2Ge3Au
|
# generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75037297
_cell_length_b 8.71023476
_cell_length_c 6.22010994
_cell_angle_alpha 69.47661227
_cell_angle_beta 68.78566143
_cell_angle_gamma 41.73772630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ge3Au
_chemical_formula_sum 'Eu4 Ge6 Au2'
_cell_volume 291.72973203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24632700 0.75367300 0.24632700 1
Eu Eu1 1 0.75367300 0.24632700 0.75367300 1
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1
Ge Ge4 1 0.16496900 0.16496900 0.83503100 1
Ge Ge5 1 0.83503100 0.83503100 0.16496900 1
Ge Ge6 1 0.83408500 0.33080000 0.16591500 1
Ge Ge7 1 0.66920000 0.16591500 0.33080000 1
Ge Ge8 1 0.33080000 0.83408500 0.66920000 1
Ge Ge9 1 0.16591500 0.66920000 0.83408500 1
Au Au10 1 0.66690100 0.66690100 0.33309900 1
Au Au11 1 0.33309900 0.33309900 0.66690100 1
|
# generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71652800
_cell_length_b 8.87587800
_cell_length_c 15.08293400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ge3Au
_chemical_formula_sum 'Eu16 Ge24 Au8'
_cell_volume 1166.91892821
_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
Eu Eu0 1 0.50000000 0.25367300 0.00000000 1.0
Eu Eu1 1 0.50000000 0.74632700 0.00000000 1.0
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu3 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.50000000 0.75367300 0.50000000 1.0
Eu Eu5 1 0.50000000 0.24632700 0.50000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu8 1 0.00000000 0.25367300 0.50000000 1.0
Eu Eu9 1 0.00000000 0.74632700 0.50000000 1.0
Eu Eu10 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu11 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu12 1 0.00000000 0.75367300 0.00000000 1.0
Eu Eu13 1 0.00000000 0.24632700 0.00000000 1.0
Eu Eu14 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu15 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge16 1 0.00000000 0.00000000 0.16496900 1.0
Ge Ge17 1 0.50000000 0.00000000 0.33503100 1.0
Ge Ge18 1 0.75164250 0.00000000 0.08244250 1.0
Ge Ge19 1 0.25164250 0.00000000 0.41755750 1.0
Ge Ge20 1 0.24835750 0.00000000 0.08244250 1.0
Ge Ge21 1 0.74835750 0.00000000 0.41755750 1.0
Ge Ge22 1 0.00000000 0.50000000 0.66496900 1.0
Ge Ge23 1 0.50000000 0.50000000 0.83503100 1.0
Ge Ge24 1 0.75164250 0.50000000 0.58244250 1.0
Ge Ge25 1 0.25164250 0.50000000 0.91755750 1.0
Ge Ge26 1 0.24835750 0.50000000 0.58244250 1.0
Ge Ge27 1 0.74835750 0.50000000 0.91755750 1.0
Ge Ge28 1 0.50000000 0.00000000 0.66496900 1.0
Ge Ge29 1 0.00000000 0.00000000 0.83503100 1.0
Ge Ge30 1 0.25164250 0.00000000 0.58244250 1.0
Ge Ge31 1 0.75164250 0.00000000 0.91755750 1.0
Ge Ge32 1 0.74835750 0.00000000 0.58244250 1.0
Ge Ge33 1 0.24835750 0.00000000 0.91755750 1.0
Ge Ge34 1 0.50000000 0.50000000 0.16496900 1.0
Ge Ge35 1 0.00000000 0.50000000 0.33503100 1.0
Ge Ge36 1 0.25164250 0.50000000 0.08244250 1.0
Ge Ge37 1 0.75164250 0.50000000 0.41755750 1.0
Ge Ge38 1 0.74835750 0.50000000 0.08244250 1.0
Ge Ge39 1 0.24835750 0.50000000 0.41755750 1.0
Au Au40 1 0.50000000 0.00000000 0.16690100 1.0
Au Au41 1 0.00000000 0.00000000 0.33309900 1.0
Au Au42 1 0.50000000 0.50000000 0.66690100 1.0
Au Au43 1 0.00000000 0.50000000 0.83309900 1.0
Au Au44 1 0.00000000 0.00000000 0.66690100 1.0
Au Au45 1 0.50000000 0.00000000 0.83309900 1.0
Au Au46 1 0.00000000 0.50000000 0.16690100 1.0
Au Au47 1 0.50000000 0.50000000 0.33309900 1.0
|
[
[
0.7289995485642944,
4.333256779460928,
-2.1807064458472567
],
[
4.1596583626347625,
1.416261618386584,
-2.1807064439807164
],
[
0.7538362671430969,
4.312138798385634,
2.1744109341662563
],
[
4.134821644055963,
1.4373795994618774,
2.174410936005772
],
[
0.8064770069525972,
0.9484923005745071,
2.154339513222849
],
[
4.082180904246461,
4.801026097273007,
2.194482356949177
],
[
4.077556233862467,
4.795587052868642,
-2.201602011809564
],
[
3.2714898741744096,
3.8475777118395555,
4.355390195724521
],
[
1.6171680370246486,
1.901940686007957,
-0.006568325552494094
],
[
0.8111016773365908,
0.9539313449788709,
6.550423881981592
],
[
3.2602508496365625,
3.8343595690429035,
-0.0011368342816456124
],
[
1.6284070615624946,
1.9151588288046082,
4.349958704453672
]
] |
[
[
5.825314332512393,
0,
-2.180706443074473
],
[
-0.9366564213133353,
5.749518397847512,
-2.1807064467535007
],
[
0,
0,
8.71023476
]
] |
[
63,
63,
63,
63,
32,
32,
32,
32,
32,
32,
79,
79
] |
[
1,
1,
1
] | -0.65132
| 0
| 0
| 69
| 69
|
[
"Au",
"Eu",
"Ge"
] |
mp-16501
|
mp-16501
|
HfAlPd2
|
# generated using pymatgen
data_HfAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54692712
_cell_length_b 4.54692712
_cell_length_c 4.54692712
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlPd2
_chemical_formula_sum 'Hf1 Al1 Pd2'
_cell_volume 66.47203609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43032600
_cell_length_b 6.43032600
_cell_length_c 6.43032600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlPd2
_chemical_formula_sum 'Hf4 Al4 Pd8'
_cell_volume 265.88814439
_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 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.6251695967176105,
1.8562752236037747,
4.5469271199999985
],
[
0,
0,
0
],
[
1.3125847983588046,
0.928137611801887,
2.2734635599999984
],
[
3.937754395076415,
2.784412835405663,
6.820390679999999
]
] |
[
[
3.9377543950764147,
0,
2.2734635600000006
],
[
1.3125847983588048,
3.7125504472075512,
2.27346356
],
[
0,
0,
4.546927119999999
]
] |
[
72,
13,
46,
46
] |
[
1,
1,
1
] | -0.828651
| 0
| 0
| 225
| 225
|
[
"Hf",
"Al",
"Pd"
] |
mp-989569
|
mp-989569
|
Rb2NaPbF6
|
# generated using pymatgen
data_Rb2NaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45389653
_cell_length_b 6.45389653
_cell_length_c 6.45389653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPbF6
_chemical_formula_sum 'Rb2 Na1 Pb1 F6'
_cell_volume 190.08637869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24767900 0.75232100 0.75232100 1
F F5 1 0.24767900 0.75232100 0.24767900 1
F F6 1 0.75232100 0.24767900 0.75232100 1
F F7 1 0.75232100 0.75232100 0.24767900 1
F F8 1 0.24767900 0.24767900 0.75232100 1
F F9 1 0.75232100 0.24767900 0.24767900 1
|
# generated using pymatgen
data_Rb2NaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12718800
_cell_length_b 9.12718800
_cell_length_c 9.12718800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPbF6
_chemical_formula_sum 'Rb8 Na4 Pb4 F24'
_cell_volume 760.34551547
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 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
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.75232100 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.74767900 1.0
F F18 1 0.00000000 0.50000000 0.25232100 1.0
F F19 1 0.75232100 0.00000000 0.00000000 1.0
F F20 1 0.74767900 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.24767900 0.00000000 1.0
F F22 1 0.00000000 0.25232100 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.24767900 1.0
F F24 1 0.00000000 0.00000000 0.75232100 1.0
F F25 1 0.75232100 0.50000000 0.50000000 1.0
F F26 1 0.74767900 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.74767900 0.50000000 1.0
F F28 1 0.50000000 0.75232100 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.24767900 1.0
F F30 1 0.50000000 0.50000000 0.75232100 1.0
F F31 1 0.25232100 0.00000000 0.50000000 1.0
F F32 1 0.24767900 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.24767900 0.50000000 1.0
F F34 1 0.50000000 0.25232100 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.74767900 1.0
F F36 1 0.50000000 0.00000000 0.25232100 1.0
F F37 1 0.25232100 0.50000000 0.00000000 1.0
F F38 1 0.24767900 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.74767900 0.00000000 1.0
|
[
[
5.589238348376237,
3.9521883378047376,
9.680844794999999
],
[
1.8630794494587457,
1.3173961126015792,
3.2269482650000003
],
[
3.7261588989174914,
2.6347922252031584,
6.453896529999999
],
[
0,
0,
0
],
[
4.666347038451254,
1.305165407092186,
8.08235015634613
],
[
2.785970759383732,
3.964419043314131,
8.08235015634613
],
[
4.666347038451252,
1.305165407092186,
4.82544290365387
],
[
5.606535177985013,
3.96441904331413,
6.453896529999999
],
[
1.845782619849972,
1.305165407092186,
6.45389653
],
[
2.7859707593837317,
3.9644190433141295,
4.82544290365387
]
] |
[
[
5.589238348376238,
0,
3.2269482649999994
],
[
1.863079449458745,
5.269584450406317,
3.226948264999999
],
[
0,
0,
6.45389653
]
] |
[
37,
37,
11,
82,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.764003
| 0
| 0
| 225
| 225
|
[
"F",
"Na",
"Pb",
"Rb"
] |
mp-1216713
|
mp-1216713
|
V(CoSe2)2
|
# generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44489400
_cell_length_b 6.05339108
_cell_length_c 6.48133318
_cell_angle_alpha 115.22553404
_cell_angle_beta 74.58817741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoSe2)2
_chemical_formula_sum 'V1 Co2 Se4'
_cell_volume 116.87322990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74515900 0.31171900 0.50968300 1
Co Co1 1 0.99201500 0.00726900 0.01597100 1
Co Co2 1 0.26314200 0.68474600 0.47371600 1
Se Se3 1 0.36059900 0.97387500 0.27880100 1
Se Se4 1 0.63537400 0.01032200 0.72925200 1
Se Se5 1 0.10732400 0.56491100 0.78535200 1
Se Se6 1 0.89638700 0.44715800 0.20722600 1
|
# generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49653650
_cell_length_b 3.44489400
_cell_length_c 6.05339108
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.23663071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoSe2)2
_chemical_formula_sum 'V2 Co4 Se8'
_cell_volume 233.74645970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74515800 0.00000000 0.68828100 1.0
V V1 1 0.24515800 0.50000000 0.68828100 1.0
Co Co2 1 0.99201400 0.00000000 0.99273100 1.0
Co Co3 1 0.76314150 0.50000000 0.31525400 1.0
Co Co4 1 0.49201400 0.50000000 0.99273100 1.0
Co Co5 1 0.26314150 0.00000000 0.31525400 1.0
Se Se6 1 0.86059900 0.50000000 0.02612500 1.0
Se Se7 1 0.63537350 0.00000000 0.98967800 1.0
Se Se8 1 0.60732350 0.50000000 0.43508900 1.0
Se Se9 1 0.89638650 0.00000000 0.55284200 1.0
Se Se10 1 0.36059900 0.00000000 0.02612500 1.0
Se Se11 1 0.13537350 0.50000000 0.98967800 1.0
Se Se12 1 0.10732350 0.00000000 0.43508900 1.0
Se Se13 1 0.39638650 0.50000000 0.55284200 1.0
|
[
[
0.6246459480466183,
1.6925550035184267,
2.2659299715696544
],
[
0.021352067532653406,
0.03946882391055869,
0.0774492811124772
],
[
1.9601396330268002,
3.71799687680003,
0.6291777593195383
],
[
1.4308566606424844,
5.287893917443299,
-1.290817937159386
],
[
1.2035885601491974,
0.05604583854791398,
4.366081619234607
],
[
2.562838410686539,
3.0673232609901806,
2.815499681960878
],
[
0.02609004206228506,
2.427954376420085,
0.09464301798084658
]
] |
[
[
3.321017637264367,
0,
-0.9154979651615854
],
[
-0.7111816368880522,
5.429746032543497,
-2.5798492725070092
],
[
0,
0,
6.481333180396394
]
] |
[
23,
27,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.682109
| 0
| 0.043263
| 8
| 8
|
[
"Co",
"Se",
"V"
] |
mp-1221196
|
mp-1221196
|
Na4Eu(SiTe3)2
|
# generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061593
_cell_length_b 7.72061593
_cell_length_c 8.51669282
_cell_angle_alpha 81.26596297
_cell_angle_beta 81.26596297
_cell_angle_gamma 119.89827411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Eu(SiTe3)2
_chemical_formula_sum 'Na4 Eu1 Si2 Te6'
_cell_volume 419.37742239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66803500 0.33196500 0.00000000 1
Na Na1 1 0.33181500 0.66818500 0.00000000 1
Na Na2 1 0.00011200 0.99988800 0.00000000 1
Na Na3 1 0.83349700 0.16650300 0.50000000 1
Eu Eu4 1 0.16650000 0.83350000 0.50000000 1
Si Si5 1 0.54753000 0.54744400 0.35428600 1
Si Si6 1 0.45255600 0.45247000 0.64571400 1
Te Te7 1 0.26753500 0.26695100 0.25833600 1
Te Te8 1 0.73304900 0.73246500 0.74166400 1
Te Te9 1 0.89379700 0.58108800 0.25647800 1
Te Te10 1 0.57966000 0.89299900 0.25616100 1
Te Te11 1 0.10700100 0.42034000 0.74383900 1
Te Te12 1 0.41891200 0.10620300 0.74352200 1
|
# generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73248400
_cell_length_b 13.36564000
_cell_length_c 8.51669282
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65170272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Eu(SiTe3)2
_chemical_formula_sum 'Na8 Eu2 Si4 Te12'
_cell_volume 838.75484492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83196500 0.00000000 1.0
Na Na1 1 0.50000000 0.16818500 0.00000000 1.0
Na Na2 1 0.50000000 0.49988800 0.00000000 1.0
Na Na3 1 0.50000000 0.66650300 0.50000000 1.0
Na Na4 1 0.00000000 0.33196500 0.00000000 1.0
Na Na5 1 0.00000000 0.66818500 0.00000000 1.0
Na Na6 1 0.00000000 0.99988800 0.00000000 1.0
Na Na7 1 0.00000000 0.16650300 0.50000000 1.0
Eu Eu8 1 0.50000000 0.33350000 0.50000000 1.0
Eu Eu9 1 0.00000000 0.83350000 0.50000000 1.0
Si Si10 1 0.45251300 0.99995700 0.35428600 1.0
Si Si11 1 0.54748700 0.99995700 0.64571400 1.0
Si Si12 1 0.95251300 0.49995700 0.35428600 1.0
Si Si13 1 0.04748700 0.49995700 0.64571400 1.0
Te Te14 1 0.73275700 0.99970800 0.25833600 1.0
Te Te15 1 0.26724300 0.99970800 0.74166400 1.0
Te Te16 1 0.26255750 0.84364550 0.25647800 1.0
Te Te17 1 0.26367050 0.15666950 0.25616100 1.0
Te Te18 1 0.73632950 0.15666950 0.74383900 1.0
Te Te19 1 0.73744250 0.84364550 0.74352200 1.0
Te Te20 1 0.23275700 0.49970800 0.25833600 1.0
Te Te21 1 0.76724300 0.49970800 0.74166400 1.0
Te Te22 1 0.76255750 0.34364550 0.25647800 1.0
Te Te23 1 0.76367050 0.65666950 0.25616100 1.0
Te Te24 1 0.23632950 0.65666950 0.74383900 1.0
Te Te25 1 0.23744250 0.34364550 0.74352200 1.0
|
[
[
-0.1881141570544443,
4.310691077572908,
7.344332605164178
],
[
3.747265965574007,
2.141133263833264,
-1.1723602148358214
],
[
7.629775610497643,
0.0007227127331474698,
-1.1723602148358214
],
[
-2.1248099688751223,
5.3783829905376015,
3.0859861951641783
],
[
5.682241175175823,
1.0743899113308273,
3.0859861951641783
],
[
1.6092646723545259,
2.920249854127531,
1.9563285566345159
],
[
1.9471248087932556,
3.53309734625206,
4.215643833693841
],
[
2.603289093279713,
4.730212913580491,
0.4820580484626159
],
[
0.9472714089225303,
1.726347777344702,
5.689914341865742
],
[
-0.8960735308842829,
2.703152111323841,
1.5687204068744474
],
[
2.7717619663240245,
0.6904552246384977,
1.563410941412283
],
[
4.45319724575833,
3.7404255615737387,
4.608561448916074
],
[
0.7932805122507487,
5.767486363830388,
4.60325198345391
]
] |
[
[
7.63108654552154,
0,
-1.1723602148358214
],
[
-4.073690453551838,
6.45279226024521,
-1.1723602148358214
],
[
0,
0,
8.51669282
]
] |
[
11,
11,
11,
11,
63,
14,
14,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.970256
| 0.5258
| 0
| 5
| 5
|
[
"Eu",
"Na",
"Si",
"Te"
] |
mp-1217070
|
mp-1217070
|
Ti2RePt
|
# generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePt
_chemical_formula_sum 'Ti2 Re1 Pt1'
_cell_volume 62.13376221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.25910800 1
Ti Ti1 1 0.50000000 0.50000000 0.74089200 1
Re Re2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePt
_chemical_formula_sum 'Ti2 Re1 Pt1'
_cell_volume 62.13376221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.25910800 1.0
Ti Ti1 1 0.50000000 0.50000000 0.74089200 1.0
Re Re2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5919505,
1.5919505,
1.5881421138360001
],
[
1.5919505,
1.5919505,
4.541124886164
],
[
0,
0,
3.0646335
],
[
0,
0,
0
]
] |
[
[
3.183901,
0,
1.9495770842260286e-16
],
[
-1.9495770842260286e-16,
3.183901,
1.9495770842260286e-16
],
[
0,
0,
6.129267
]
] |
[
22,
22,
75,
78
] |
[
1,
1,
1
] | -0.732572
| 0
| 0
| 123
| 123
|
[
"Pt",
"Re",
"Ti"
] |
mp-1038916
|
mp-1038916
|
MgAl3
|
# generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09313006
_cell_length_b 5.09313006
_cell_length_c 5.09313006
_cell_angle_alpha 132.20420306
_cell_angle_beta 132.20420306
_cell_angle_gamma 69.90670095
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl3
_chemical_formula_sum 'Mg1 Al3'
_cell_volume 71.08335855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Al Al3 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12653600
_cell_length_b 4.12653600
_cell_length_c 8.34885001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl3
_chemical_formula_sum 'Mg2 Al6'
_cell_volume 142.16671750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.50000000 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.75000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.25000000 1.0
Al Al7 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.5160220902764132,
1.8496673607659073,
-1.6716929660214321
],
[
0.3876515450026715,
2.774501041148861,
0.8748720640318828
],
[
2.6443926355501546,
0.9248336803829539,
0.874872063925253
]
] |
[
[
3.7727631808238957,
0,
-1.6716929661280617
],
[
-0.7407190002710702,
3.6993347215318146,
-1.671692965914802
],
[
0,
0,
5.09313006
]
] |
[
12,
13,
13,
13
] |
[
1,
1,
1
] | 0.008559
| 0
| 0.025026
| 139
| 139
|
[
"Mg",
"Al"
] |
mp-1209933
|
mp-1209933
|
Nd9Ga4
|
# generated using pymatgen
data_Nd9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91576380
_cell_length_b 8.91576380
_cell_length_c 8.91576380
_cell_angle_alpha 94.88549732
_cell_angle_beta 94.88549732
_cell_angle_gamma 146.06491018
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd9Ga4
_chemical_formula_sum 'Nd9 Ga4'
_cell_volume 378.42379560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90374200 0.37386200 0.27760500 1
Nd Nd1 1 0.09625800 0.62613800 0.72239500 1
Nd Nd2 1 0.37386200 0.09625800 0.47012000 1
Nd Nd3 1 0.62613800 0.90374200 0.52988000 1
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1
Nd Nd5 1 0.61125500 0.31583800 0.92709300 1
Nd Nd6 1 0.38874500 0.68416200 0.07290700 1
Nd Nd7 1 0.31583800 0.38874500 0.70458300 1
Nd Nd8 1 0.68416200 0.61125500 0.29541700 1
Ga Ga9 1 0.76727400 0.11337200 0.88064700 1
Ga Ga10 1 0.23272600 0.88662800 0.11935300 1
Ga Ga11 1 0.11337200 0.23272600 0.34609800 1
Ga Ga12 1 0.88662800 0.76727400 0.65390200 1
|
# generated using pymatgen
data_Nd9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.05993600
_cell_length_b 12.05993600
_cell_length_c 5.20377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd9Ga4
_chemical_formula_sum 'Nd18 Ga8'
_cell_volume 756.84759136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87386200 0.40374200 0.50000000 1.0
Nd Nd1 1 0.12613800 0.59625800 0.50000000 1.0
Nd Nd2 1 0.09625800 0.37386200 0.00000000 1.0
Nd Nd3 1 0.90374200 0.62613800 0.00000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.31583750 0.61125450 0.00000000 1.0
Nd Nd6 1 0.68416250 0.38874550 0.00000000 1.0
Nd Nd7 1 0.88874550 0.81583750 0.50000000 1.0
Nd Nd8 1 0.11125450 0.18416250 0.50000000 1.0
Nd Nd9 1 0.37386200 0.90374200 0.00000000 1.0
Nd Nd10 1 0.62613800 0.09625800 0.00000000 1.0
Nd Nd11 1 0.59625800 0.87386200 0.50000000 1.0
Nd Nd12 1 0.40374200 0.12613800 0.50000000 1.0
Nd Nd13 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.81583750 0.11125450 0.50000000 1.0
Nd Nd15 1 0.18416250 0.88874550 0.50000000 1.0
Nd Nd16 1 0.38874550 0.31583750 0.00000000 1.0
Nd Nd17 1 0.61125450 0.68416250 0.00000000 1.0
Ga Ga18 1 0.11337200 0.76727400 0.00000000 1.0
Ga Ga19 1 0.88662800 0.23272600 0.00000000 1.0
Ga Ga20 1 0.73272600 0.61337200 0.50000000 1.0
Ga Ga21 1 0.26727400 0.38662800 0.50000000 1.0
Ga Ga22 1 0.61337200 0.26727400 0.50000000 1.0
Ga Ga23 1 0.38662800 0.73272600 0.50000000 1.0
Ga Ga24 1 0.23272600 0.11337200 0.00000000 1.0
Ga Ga25 1 0.76727400 0.88662800 0.00000000 1.0
|
[
[
1.169951034630353,
2.367321755936153,
5.081250313247335
],
[
6.295931228275356,
6.160340771526079,
6.112439230250495
],
[
4.286401915270198,
4.0090247074105445,
3.7828817568716873
],
[
3.179480347635511,
4.518637820051686,
7.41080778662614
],
[
0,
0,
0
],
[
4.242071995449439,
7.905936235572542,
3.9281726938156583
],
[
3.2238102674562703,
0.6217262918896886,
7.265516849682169
],
[
5.15869320133031,
6.008446046586921,
9.8397182816962
],
[
2.3071890615753987,
2.5192164808753095,
1.3539712618016286
],
[
3.3499339058837907,
7.509860421822031,
6.852138783651457
],
[
4.115948357021916,
1.0178021056401994,
4.3415507598463705
],
[
5.274282478805502,
2.9514069454296235,
9.460875406041282
],
[
2.191599784100206,
5.576255582032608,
1.7328141374565462
]
] |
[
[
4.977254841319376,
0,
1.5186171621433961
],
[
2.4886274215863327,
8.527662527462232,
0.7593085813544315
],
[
0,
0,
8.9157638
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.36567
| 0
| 0.00235
| 87
| 87
|
[
"Ga",
"Nd"
] |
mp-2361
|
mp-2361
|
Hf5Al3
|
# generated using pymatgen
data_Hf5Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11322392
_cell_length_b 8.11322392
_cell_length_c 5.70852200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Al3
_chemical_formula_sum 'Hf10 Al6'
_cell_volume 325.41775047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.76233400 0.75000000 1
Hf Hf1 1 0.00000000 0.23766600 0.25000000 1
Hf Hf2 1 0.76233400 0.76233400 0.25000000 1
Hf Hf3 1 0.76233400 0.00000000 0.75000000 1
Hf Hf4 1 0.23766600 0.23766600 0.75000000 1
Hf Hf5 1 0.23766600 0.00000000 0.25000000 1
Hf Hf6 1 0.33333300 0.66666700 0.50000000 1
Hf Hf7 1 0.66666700 0.33333300 0.00000000 1
Hf Hf8 1 0.66666700 0.33333300 0.50000000 1
Hf Hf9 1 0.33333300 0.66666700 0.00000000 1
Al Al10 1 0.39692200 0.00000000 0.75000000 1
Al Al11 1 0.39692200 0.39692200 0.25000000 1
Al Al12 1 0.00000000 0.60307800 0.25000000 1
Al Al13 1 0.00000000 0.39692200 0.75000000 1
Al Al14 1 0.60307800 0.60307800 0.75000000 1
Al Al15 1 0.60307800 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Hf5Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11322392
_cell_length_b 8.11322392
_cell_length_c 5.70852200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Al3
_chemical_formula_sum 'Hf10 Al6'
_cell_volume 325.41774825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.76233400 0.75000000 1.0
Hf Hf1 1 0.00000000 0.23766600 0.25000000 1.0
Hf Hf2 1 0.76233400 0.76233400 0.25000000 1.0
Hf Hf3 1 0.76233400 0.00000000 0.75000000 1.0
Hf Hf4 1 0.23766600 0.23766600 0.75000000 1.0
Hf Hf5 1 0.23766600 0.00000000 0.25000000 1.0
Hf Hf6 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf7 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf8 1 0.66666667 0.33333333 0.50000000 1.0
Hf Hf9 1 0.33333333 0.66666667 0.00000000 1.0
Al Al10 1 0.39692200 0.00000000 0.75000000 1.0
Al Al11 1 0.39692200 0.39692200 0.25000000 1.0
Al Al12 1 0.00000000 0.60307800 0.25000000 1.0
Al Al13 1 0.00000000 0.39692200 0.75000000 1.0
Al Al14 1 0.60307800 0.60307800 0.75000000 1.0
Al Al15 1 0.60307800 0.00000000 0.25000000 1.0
|
[
[
1.427130500000002,
7.026258066624354,
2.1283744053452254
],
[
4.2813915000000025,
7.026258066624355,
-2.1283745623133346
],
[
4.281391500000001,
1.6699026496623444,
-0.9641187567383511
],
[
1.4271305,
1.6699026496623444,
0.9641187194323688
],
[
1.4271305000000014,
5.356355416962011,
-3.0924932817457034
],
[
4.281391500000002,
5.356355416962011,
3.0924931620835765
],
[
2.854261000000002,
4.684172044416237,
-5.232270335725901e-8
],
[
5.708522000000001,
2.3420860222081195,
4.056611933838648
],
[
2.854261000000001,
2.3420860222081195,
4.056611933838648
],
[
5.708522000000002,
4.684172044416237,
-5.232270335725901e-8
],
[
1.427130500000001,
4.237381662303683,
2.446453380280873
],
[
4.281391500000002,
4.237381662303683,
5.666770445055112
],
[
4.2813915000000025,
7.026258066624355,
0.8362948167417051
],
[
1.427130500000002,
7.026258066624355,
-0.8362949737098152
],
[
1.4271305000000012,
2.788876404320672,
-1.6101585635391675
],
[
4.281391500000001,
2.788876404320673,
1.6101585012350728
]
] |
[
[
5.708522,
0,
3.4954615975811235e-16
],
[
2.690051170446099e-15,
7.026258066624355,
-4.0566120384840545
],
[
0,
0,
8.11322392
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.29167
| 0
| 0.052947
| 193
| 193
|
[
"Hf",
"Al"
] |
mp-754130
|
mp-754130
|
LiMn4O8
|
# generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74951800
_cell_length_b 6.11821378
_cell_length_c 6.04828433
_cell_angle_alpha 56.30268402
_cell_angle_beta 61.62101336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn4O8
_chemical_formula_sum 'Li1 Mn4 O8'
_cell_volume 145.28185193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.72903300 0.76825800 0.03490800 1
O O6 1 0.76359000 0.72444900 0.47281900 1
O O7 1 0.73160500 0.27302200 0.53679100 1
O O8 1 0.23605800 0.76825800 0.03490800 1
O O9 1 0.76394200 0.23174200 0.96509200 1
O O10 1 0.26839500 0.72697800 0.46320900 1
O O11 1 0.23641000 0.27555100 0.52718100 1
O O12 1 0.27096700 0.23174200 0.96509200 1
|
# generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74501458
_cell_length_b 5.74501458
_cell_length_c 15.25857745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn4O8
_chemical_formula_sum 'Li3 Mn12 O24'
_cell_volume 436.14103289
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn8 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn9 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn10 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn11 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn12 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn13 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.33333333 0.66666667 0.66666667 1.0
O O15 1 0.83171083 0.16828917 0.93438867 1.0
O O16 1 0.99675500 0.49837750 0.73227800 1.0
O O17 1 0.33333333 0.66666667 0.93660433 1.0
O O18 1 0.83171083 0.66342167 0.93438867 1.0
O O19 1 0.50162250 0.00324500 0.73227800 1.0
O O20 1 0.00000000 0.00000000 0.73006233 1.0
O O21 1 0.33657833 0.16828917 0.93438867 1.0
O O22 1 0.50162250 0.49837750 0.73227800 1.0
O O23 1 0.49837750 0.50162250 0.26772200 1.0
O O24 1 0.66342167 0.83171083 0.06561133 1.0
O O25 1 0.00000000 0.00000000 0.26993767 1.0
O O26 1 0.49837750 0.99675500 0.26772200 1.0
O O27 1 0.16828917 0.33657833 0.06561133 1.0
O O28 1 0.66666667 0.33333333 0.06339567 1.0
O O29 1 0.00324500 0.50162250 0.26772200 1.0
O O30 1 0.16828917 0.83171083 0.06561133 1.0
O O31 1 0.16504417 0.83495583 0.60105533 1.0
O O32 1 0.33008833 0.16504417 0.39894467 1.0
O O33 1 0.66666667 0.33333333 0.60327100 1.0
O O34 1 0.16504417 0.33008833 0.60105533 1.0
O O35 1 0.83495583 0.66991167 0.39894467 1.0
O O36 1 0.33333333 0.66666667 0.39672900 1.0
O O37 1 0.66991167 0.83495583 0.60105533 1.0
O O38 1 0.83495583 0.16504417 0.39894467 1.0
|
[
[
3.456284101369856,
2.3594543528908725,
0.33083173936118304
],
[
2.545116095496924,
0,
4.721351351572226
],
[
0.9111680058729319,
2.3594543528908725,
4.681906881107256
],
[
3.4562841013698566,
2.359454352890872,
-2.6933104250782494
],
[
0,
0,
0
],
[
1.6097994050020126,
1.113940870178132,
-0.06959559435048528
],
[
-2.2960942429882687,
3.603316217556588,
4.6910348694004815
],
[
-0.056517057712201425,
3.4523724847847475,
-0.12442557028209146
],
[
2.50816550039243,
3.4402448894108884,
-1.416775438980905
],
[
-0.6858294886465669,
1.2786638163708555,
4.732304872316549
],
[
1.878853069458065,
1.2665362209969966,
3.439955003617736
],
[
4.118430254734132,
1.1155924882251564,
-1.3755054360648367
],
[
0.21253660674385058,
3.604967835603612,
3.38512502768613
]
] |
[
[
5.09023219099385,
0,
-2.6538659546132792
],
[
-3.2678961792479866,
4.718908705781745,
-0.07888894092994145
],
[
0,
0,
6.048284328878866
]
] |
[
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.871455
| 0
| 0.079008
| 166
| 166
|
[
"Li",
"Mn",
"O"
] |
mp-14444
|
mp-14444
|
Hf(PS3)2
|
# generated using pymatgen
data_Hf(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37112279
_cell_length_b 11.66192673
_cell_length_c 7.13910671
_cell_angle_alpha 78.24507545
_cell_angle_beta 67.35431303
_cell_angle_gamma 34.40061152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(PS3)2
_chemical_formula_sum 'Hf2 P4 S12'
_cell_volume 524.05844714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35101100 0.35101100 0.14898900 1
Hf Hf1 1 0.10101100 0.10101100 0.89898900 1
P P2 1 0.14270200 0.23174400 0.48131100 1
P P3 1 0.76868900 0.10575700 0.10729800 1
P P4 1 0.10575700 0.76868900 0.01825600 1
P P5 1 0.23174400 0.14270200 0.14424300 1
S S6 1 0.68756400 0.16742500 0.86509400 1
S S7 1 0.16742500 0.68756400 0.27991800 1
S S8 1 0.07763900 0.46052400 0.47322800 1
S S9 1 0.46052400 0.07763900 0.98860900 1
S S10 1 0.26139100 0.77677200 0.78947600 1
S S11 1 0.77677200 0.26139100 0.17236100 1
S S12 1 0.34567700 0.88761600 0.09009000 1
S S13 1 0.88761600 0.34567700 0.67661800 1
S S14 1 0.57338200 0.15991000 0.36238400 1
S S15 1 0.15991000 0.57338200 0.90432300 1
S S16 1 0.38490600 0.97008200 0.56243600 1
S S17 1 0.97008200 0.38490600 0.08257500 1
|
# generated using pymatgen
data_Hf(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23683200
_cell_length_b 11.66284600
_cell_length_c 21.82101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(PS3)2
_chemical_formula_sum 'Hf8 P16 S48'
_cell_volume 2096.23378910
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.75000000 0.64898900 1.0
Hf Hf1 1 0.00000000 0.00000000 0.89898900 1.0
Hf Hf2 1 0.25000000 0.25000000 0.14898900 1.0
Hf Hf3 1 0.00000000 0.50000000 0.39898900 1.0
Hf Hf4 1 0.75000000 0.75000000 0.14898900 1.0
Hf Hf5 1 0.50000000 0.00000000 0.39898900 1.0
Hf Hf6 1 0.75000000 0.25000000 0.64898900 1.0
Hf Hf7 1 0.50000000 0.50000000 0.89898900 1.0
P P8 1 0.14347250 0.81200650 0.81277700 1.0
P P9 1 0.39347250 0.93799350 0.56277700 1.0
P P10 1 0.10652750 0.56200650 0.56277700 1.0
P P11 1 0.35652750 0.68799350 0.81277700 1.0
P P12 1 0.14347250 0.31200650 0.31277700 1.0
P P13 1 0.39347250 0.43799350 0.06277700 1.0
P P14 1 0.10652750 0.06200650 0.06277700 1.0
P P15 1 0.35652750 0.18799350 0.31277700 1.0
P P16 1 0.64347250 0.81200650 0.31277700 1.0
P P17 1 0.89347250 0.93799350 0.06277700 1.0
P P18 1 0.60652750 0.56200650 0.06277700 1.0
P P19 1 0.85652750 0.68799350 0.31277700 1.0
P P20 1 0.64347250 0.31200650 0.81277700 1.0
P P21 1 0.89347250 0.43799350 0.56277700 1.0
P P22 1 0.60652750 0.06200650 0.56277700 1.0
P P23 1 0.85652750 0.18799350 0.81277700 1.0
S S24 1 0.98374050 0.27632900 0.57250550 1.0
S S25 1 0.01625950 0.72367100 0.57250550 1.0
S S26 1 0.03312400 0.77543350 0.73091850 1.0
S S27 1 0.96687600 0.22456650 0.73091850 1.0
S S28 1 0.21687600 0.02543350 0.98091850 1.0
S S29 1 0.78312400 0.97456650 0.98091850 1.0
S S30 1 0.51114700 0.71788350 0.88335350 1.0
S S31 1 0.48885300 0.28211650 0.88335350 1.0
S S32 1 0.23885300 0.96788350 0.63335350 1.0
S S33 1 0.76114700 0.03211650 0.63335350 1.0
S S34 1 0.23374050 0.97367100 0.82250550 1.0
S S35 1 0.76625950 0.02632900 0.82250550 1.0
S S36 1 0.98374050 0.77632900 0.07250550 1.0
S S37 1 0.01625950 0.22367100 0.07250550 1.0
S S38 1 0.03312400 0.27543350 0.23091850 1.0
S S39 1 0.96687600 0.72456650 0.23091850 1.0
S S40 1 0.21687600 0.52543350 0.48091850 1.0
S S41 1 0.78312400 0.47456650 0.48091850 1.0
S S42 1 0.51114700 0.21788350 0.38335350 1.0
S S43 1 0.48885300 0.78211650 0.38335350 1.0
S S44 1 0.23885300 0.46788350 0.13335350 1.0
S S45 1 0.76114700 0.53211650 0.13335350 1.0
S S46 1 0.23374050 0.47367100 0.32250550 1.0
S S47 1 0.76625950 0.52632900 0.32250550 1.0
S S48 1 0.48374050 0.27632900 0.07250550 1.0
S S49 1 0.51625950 0.72367100 0.07250550 1.0
S S50 1 0.53312400 0.77543350 0.23091850 1.0
S S51 1 0.46687600 0.22456650 0.23091850 1.0
S S52 1 0.71687600 0.02543350 0.48091850 1.0
S S53 1 0.28312400 0.97456650 0.48091850 1.0
S S54 1 0.01114700 0.71788350 0.38335350 1.0
S S55 1 0.98885300 0.28211650 0.38335350 1.0
S S56 1 0.73885300 0.96788350 0.13335350 1.0
S S57 1 0.26114700 0.03211650 0.13335350 1.0
S S58 1 0.73374050 0.97367100 0.32250550 1.0
S S59 1 0.26625950 0.02632900 0.32250550 1.0
S S60 1 0.48374050 0.77632900 0.57250550 1.0
S S61 1 0.51625950 0.22367100 0.57250550 1.0
S S62 1 0.53312400 0.27543350 0.73091850 1.0
S S63 1 0.46687600 0.72456650 0.73091850 1.0
S S64 1 0.71687600 0.52543350 0.98091850 1.0
S S65 1 0.28312400 0.47456650 0.98091850 1.0
S S66 1 0.01114700 0.21788350 0.88335350 1.0
S S67 1 0.98885300 0.78211650 0.88335350 1.0
S S68 1 0.73885300 0.46788350 0.63335350 1.0
S S69 1 0.26114700 0.53211650 0.63335350 1.0
S S70 1 0.73374050 0.47367100 0.82250550 1.0
S S71 1 0.26625950 0.52632900 0.82250550 1.0
|
[
[
0.12053759026537858,
5.471490129508756,
6.438683171692674
],
[
0.42911080181680317,
0.6494401241250803,
2.062140737049841
],
[
-0.4244445313910374,
3.334859060323271,
3.4048209026148815
],
[
2.925565534572832,
5.739538245208024,
7.781363340193794
],
[
-1.9520057643195667,
6.312024880647188,
8.61604096386001
],
[
-0.7260752630407465,
5.5020040619428245,
2.7850775998438446
],
[
4.435841755585111,
0.8673646373683852,
8.774601494128627
],
[
-0.8037096884981093,
4.629695215968917,
8.680010315892257
],
[
-0.9013522249279787,
3.386827900581293,
5.396949465285205
],
[
3.18755428646718,
0.07323729548176752,
5.589654424122422
],
[
1.2498685053059864,
1.3535430071111902,
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],
[
3.1604131209182658,
5.321222192540986,
-1.8884348265646846
],
[
-0.07819925940426178,
5.850175360531546,
0.8944938601856961
],
[
5.317426917768491,
2.0791522331213113,
0.9593450393684401
],
[
2.2597380678169197,
4.0994883149769565,
6.790296739987859
],
[
0.8554002952511538,
0.6151457044867905,
8.179866494117729
],
[
1.4907944597843923,
2.8132739847409365,
2.9436264648384416
],
[
4.265407441376555,
5.898492301585491,
1.394614362924057
]
] |
[
[
6.989385117158002,
0,
-1.454420924500421
],
[
-2.741225987787901,
6.429400007178234,
-1.4544209323094168
],
[
0,
0,
11.66192673
]
] |
[
72,
72,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.017844
| 2.3279
| 0
| 43
| 43
|
[
"Hf",
"P",
"S"
] |
mp-755175
|
mp-755175
|
Al2O3
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84648960
_cell_length_b 4.84648960
_cell_length_c 9.08588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999457
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al8 O12'
_cell_volume 184.82152841
_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 0.33333300 0.66666700 0.96284600 1
Al Al1 1 0.33333300 0.66666700 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.33333300 0.66666700 0.53715400 1
Al Al5 1 0.66666700 0.33333300 0.03715400 1
Al Al6 1 0.66666700 0.33333300 0.75000000 1
Al Al7 1 0.66666700 0.33333300 0.46284600 1
O O8 1 0.03182700 0.67660300 0.11190500 1
O O9 1 0.96817300 0.64477600 0.61190500 1
O O10 1 0.03182700 0.35522400 0.38809500 1
O O11 1 0.96817300 0.32339700 0.88809500 1
O O12 1 0.32339700 0.35522400 0.11190500 1
O O13 1 0.35522400 0.32339700 0.61190500 1
O O14 1 0.32339700 0.96817300 0.38809500 1
O O15 1 0.35522400 0.03182700 0.88809500 1
O O16 1 0.64477600 0.67660300 0.38809500 1
O O17 1 0.67660300 0.64477600 0.88809500 1
O O18 1 0.64477600 0.96817300 0.11190500 1
O O19 1 0.67660300 0.03182700 0.61190500 1
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84648960
_cell_length_b 4.84648960
_cell_length_c 9.08588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al8 O12'
_cell_volume 184.82151812
_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 0.33333333 0.66666667 0.96284600 1.0
Al Al1 1 0.33333333 0.66666667 0.25000000 1.0
Al Al2 1 0.00000000 0.00000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.33333333 0.66666667 0.53715400 1.0
Al Al5 1 0.66666667 0.33333333 0.03715400 1.0
Al Al6 1 0.66666667 0.33333333 0.75000000 1.0
Al Al7 1 0.66666667 0.33333333 0.46284600 1.0
O O8 1 0.03182700 0.67660300 0.11190500 1.0
O O9 1 0.96817300 0.64477600 0.61190500 1.0
O O10 1 0.03182700 0.35522400 0.38809500 1.0
O O11 1 0.96817300 0.32339700 0.88809500 1.0
O O12 1 0.32339700 0.35522400 0.11190500 1.0
O O13 1 0.35522400 0.32339700 0.61190500 1.0
O O14 1 0.32339700 0.96817300 0.38809500 1.0
O O15 1 0.35522400 0.03182700 0.88809500 1.0
O O16 1 0.64477600 0.67660300 0.38809500 1.0
O O17 1 0.67660300 0.64477600 0.88809500 1.0
O O18 1 0.64477600 0.96817300 0.11190500 1.0
O O19 1 0.67660300 0.03182700 0.61190500 1.0
|
[
[
2.4232449988864118,
1.3990609993166505,
0.33757704559800117
],
[
2.4232449988864118,
1.3990609993166505,
6.814415250000001
],
[
0,
0,
0
],
[
0,
0,
4.5429435
],
[
2.4232449988864118,
1.3990609993166505,
4.205366454402001
],
[
1.5663211427371485e-17,
2.798121998633301,
8.748309954402
],
[
1.5663211427371485e-17,
2.798121998633301,
2.2714717500000003
],
[
1.5663211427371485e-17,
2.798121998633301,
4.880520545597999
],
[
3.1297905432117212,
2.7062428646861783,
8.069130815265002
],
[
-1.4853255988224274,
2.8398266079619314,
3.5261873152649996
],
[
3.9085705977088385,
1.3573563899880206,
5.559699684735
],
[
-0.7065455443253105,
1.4909401332637742,
1.0167561847350004
],
[
3.202025053383528,
0.13358374327575306,
8.069130815265
],
[
0.7787800544971148,
4.063599254674198,
3.5261873152650005
],
[
1.7166994545610992,
2.7062428646861783,
5.559699684735
],
[
1.4853255988224263,
2.839826607961931,
1.0167561847350004
],
[
1.6444649443892958,
0.1335837432757527,
5.5596996847349995
],
[
-0.7787800544971173,
4.063599254674199,
1.016756184735001
],
[
0.9379194000639836,
1.3573563899880206,
8.069130815265
],
[
0.7065455443253109,
1.4909401332637735,
3.526187315265
]
] |
[
[
4.8464899977728235,
0,
1.3728988799721902e-15
],
[
-2.423244998886413,
4.197182997949952,
2.967618987870468e-16
],
[
0,
0,
9.085887
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.354539
| 5.4938
| 0.072012
| 163
| 163
|
[
"Al",
"O"
] |
mp-13816
|
mp-13816
|
Cs2NaErF6
|
# generated using pymatgen
data_Cs2NaErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47720277
_cell_length_b 6.47720277
_cell_length_c 6.47720277
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaErF6
_chemical_formula_sum 'Cs2 Na1 Er1 F6'
_cell_volume 192.15313767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.73725300 0.73725300 0.26274700 1
F F5 1 0.73725300 0.26274700 0.73725300 1
F F6 1 0.26274700 0.73725300 0.26274700 1
F F7 1 0.73725300 0.26274700 0.26274700 1
F F8 1 0.26274700 0.26274700 0.73725300 1
F F9 1 0.26274700 0.73725300 0.73725300 1
|
# generated using pymatgen
data_Cs2NaErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16014800
_cell_length_b 9.16014800
_cell_length_c 9.16014800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaErF6
_chemical_formula_sum 'Cs8 Na4 Er4 F24'
_cell_volume 768.61255159
_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 0.00000000 0.00000000 1.0
Na Na9 1 0.00000000 0.50000000 0.50000000 1.0
Na Na10 1 0.50000000 0.00000000 0.50000000 1.0
Na Na11 1 0.50000000 0.50000000 0.00000000 1.0
Er Er12 1 0.00000000 0.50000000 0.00000000 1.0
Er Er13 1 0.00000000 0.00000000 0.50000000 1.0
Er Er14 1 0.50000000 0.50000000 0.50000000 1.0
Er Er15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.73725300 0.00000000 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.23725300 1.0
F F18 1 0.00000000 0.50000000 0.76274700 1.0
F F19 1 0.00000000 0.26274700 0.00000000 1.0
F F20 1 0.76274700 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.73725300 0.00000000 1.0
F F22 1 0.73725300 0.50000000 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.73725300 1.0
F F24 1 0.00000000 0.00000000 0.26274700 1.0
F F25 1 0.00000000 0.76274700 0.50000000 1.0
F F26 1 0.76274700 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.23725300 0.50000000 1.0
F F28 1 0.23725300 0.00000000 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.73725300 1.0
F F30 1 0.50000000 0.50000000 0.26274700 1.0
F F31 1 0.50000000 0.26274700 0.50000000 1.0
F F32 1 0.26274700 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.73725300 0.50000000 1.0
F F34 1 0.23725300 0.50000000 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.23725300 1.0
F F36 1 0.50000000 0.00000000 0.76274700 1.0
F F37 1 0.50000000 0.76274700 0.00000000 1.0
F F38 1 0.26274700 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.23725300 0.00000000 1.0
|
[
[
1.869807381427646,
1.3221534789201512,
3.238601385000002
],
[
5.609422144282935,
3.966460436760447,
9.715804155
],
[
0,
0,
0
],
[
3.7396147628552905,
2.644306957840299,
6.477202770000002
],
[
5.5140844055187035,
3.8990464751772667,
6.4772027700000026
],
[
4.626849584186998,
1.389567440503331,
4.940466981209192
],
[
2.8523799415235844,
3.8990464751772667,
8.01393855879081
],
[
2.8523799415235844,
3.8990464751772667,
4.94046698120919
],
[
1.9651451201918786,
1.3895674405033303,
6.477202770000002
],
[
4.626849584186998,
1.389567440503331,
8.01393855879081
]
] |
[
[
5.609422144282935,
0,
3.2386013849999995
],
[
1.8698073814276448,
5.288613915680595,
3.2386013850000004
],
[
0,
0,
6.47720277
]
] |
[
55,
55,
11,
68,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.609766
| 6.8648
| 0
| 225
| 225
|
[
"Cs",
"Na",
"Er",
"F"
] |
mp-1223022
|
mp-1223022
|
LaU3Al8
|
# generated using pymatgen
data_LaU3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40798962
_cell_length_b 9.40798962
_cell_length_c 9.40798984
_cell_angle_alpha 34.34538389
_cell_angle_beta 34.34538389
_cell_angle_gamma 34.34537767
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaU3Al8
_chemical_formula_sum 'La1 U3 Al8'
_cell_volume 236.39482176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12285300 0.12285300 0.12285300 1
U U1 1 0.61212100 0.61212100 0.61212100 1
U U2 1 0.99931000 0.99931000 0.99931000 1
U U3 1 0.51769200 0.51769200 0.51769200 1
Al Al4 1 0.56108100 0.05818700 0.56108100 1
Al Al5 1 0.06306900 0.56608300 0.06306900 1
Al Al6 1 0.05818700 0.56108100 0.56108100 1
Al Al7 1 0.56608300 0.06306900 0.06306900 1
Al Al8 1 0.81335400 0.81335400 0.81335400 1
Al Al9 1 0.31209900 0.31209900 0.31209900 1
Al Al10 1 0.56108100 0.56108100 0.05818700 1
Al Al11 1 0.06306900 0.06306900 0.56608300 1
|
# generated using pymatgen
data_LaU3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55546852
_cell_length_b 5.55546852
_cell_length_c 26.53304983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaU3Al8
_chemical_formula_sum 'La3 U9 Al24'
_cell_volume 709.18442054
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666667 0.33333333 0.21048033 1.0
La La1 1 0.33333333 0.66666667 0.54381367 1.0
La La2 1 0.00000000 0.00000000 0.87714700 1.0
U U3 1 0.33333333 0.66666667 0.05454567 1.0
U U4 1 0.00000000 0.00000000 0.00069000 1.0
U U5 1 0.33333333 0.66666667 0.14897467 1.0
U U6 1 0.00000000 0.00000000 0.38787900 1.0
U U7 1 0.66666667 0.33333333 0.33402333 1.0
U U8 1 0.00000000 0.00000000 0.48230800 1.0
U U9 1 0.66666667 0.33333333 0.72121233 1.0
U U10 1 0.33333333 0.66666667 0.66735667 1.0
U U11 1 0.66666667 0.33333333 0.81564133 1.0
Al Al12 1 0.16570200 0.83429800 0.27321700 1.0
Al Al13 1 0.83433800 0.16566200 0.10259300 1.0
Al Al14 1 0.16570200 0.33140400 0.27321700 1.0
Al Al15 1 0.83433800 0.66867600 0.10259300 1.0
Al Al16 1 0.00000000 0.00000000 0.18664600 1.0
Al Al17 1 0.66666667 0.33333333 0.02123433 1.0
Al Al18 1 0.66859600 0.83429800 0.27321700 1.0
Al Al19 1 0.33132400 0.16566200 0.10259300 1.0
Al Al20 1 0.83236867 0.16763133 0.60655033 1.0
Al Al21 1 0.50100467 0.49899533 0.43592633 1.0
Al Al22 1 0.83236867 0.66473733 0.60655033 1.0
Al Al23 1 0.50100467 0.00200933 0.43592633 1.0
Al Al24 1 0.66666667 0.33333333 0.51997933 1.0
Al Al25 1 0.33333333 0.66666667 0.35456767 1.0
Al Al26 1 0.33526267 0.16763133 0.60655033 1.0
Al Al27 1 0.99799067 0.49899533 0.43592633 1.0
Al Al28 1 0.49903533 0.50096467 0.93988367 1.0
Al Al29 1 0.16767133 0.83232867 0.76925967 1.0
Al Al30 1 0.49903533 0.99807067 0.93988367 1.0
Al Al31 1 0.16767133 0.33534267 0.76925967 1.0
Al Al32 1 0.33333333 0.66666667 0.85331267 1.0
Al Al33 1 0.00000000 0.00000000 0.68790100 1.0
Al Al34 1 0.00192933 0.50096467 0.93988367 1.0
Al Al35 1 0.66465733 0.83232867 0.76925967 1.0
|
[
[
0.9469826266059177,
0.5815836615909428,
6.3436140847537
],
[
4.7183866277635955,
2.8977686545441252,
3.547579627277475
],
[
7.702939355111878,
4.7307136892419805,
3.297746017316469
],
[
3.9905035280609407,
2.450743644325644,
5.902963201078302
],
[
1.6556955170721757,
2.6561463084263943,
8.72703346925289
],
[
3.1560506830149646,
0.29856739316808834,
3.9275592980773033
],
[
3.117782030997416,
0.275456102146404,
8.727033469252888
],
[
1.6936152876521442,
2.679825677064343,
3.9275592980773038
],
[
6.269542520576866,
3.850401679158341,
7.9361273180790155
],
[
2.405739630135856,
1.4774704663204938,
1.6231688845767307
],
[
4.324957136729872,
2.6561463084263943,
9.55191416534928
],
[
0.48615212715528816,
0.29856739316808845,
3.102481769878059
]
] |
[
[
5.307801683173185,
0,
1.6402675237652313
],
[
2.4004563699953794,
4.7339801355355,
1.6402675237652318
],
[
0,
0,
9.40798984
]
] |
[
57,
92,
92,
92,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.216514
| 0
| 0.058031
| 160
| 160
|
[
"Al",
"La",
"U"
] |
mp-560645
|
mp-560645
|
Ca2NbInO6
|
# generated using pymatgen
data_Ca2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79387700
_cell_length_b 5.57717000
_cell_length_c 9.78293182
_cell_angle_alpha 55.13190031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NbInO6
_chemical_formula_sum 'Ca4 Nb2 In2 O12'
_cell_volume 259.36719490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44479500 0.26164400 0.75249100 1
Ca Ca1 1 0.55520500 0.73835600 0.24750900 1
Ca Ca2 1 0.05520500 0.26164400 0.25249100 1
Ca Ca3 1 0.94479500 0.73835600 0.74750900 1
Nb Nb4 1 0.00000000 0.50000000 0.50000000 1
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.95766100 0.84727900 0.26079600 1
O O9 1 0.28908900 0.37633400 0.43910200 1
O O10 1 0.31116300 0.74100200 0.05272200 1
O O11 1 0.21091100 0.37633400 0.93910200 1
O O12 1 0.04233900 0.15272100 0.73920400 1
O O13 1 0.54233900 0.84727900 0.76079600 1
O O14 1 0.18883700 0.74100200 0.55272200 1
O O15 1 0.81116300 0.25899800 0.44727800 1
O O16 1 0.78908900 0.62366600 0.06089800 1
O O17 1 0.71091100 0.62366600 0.56089800 1
O O18 1 0.68883700 0.25899800 0.94727800 1
O O19 1 0.45766100 0.15272100 0.23920400 1
|
# generated using pymatgen
data_Ca2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57717000
_cell_length_b 5.79387700
_cell_length_c 9.78293182
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86809969
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NbInO6
_chemical_formula_sum 'Ca4 Nb2 In2 O12'
_cell_volume 259.36719500
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73835600 0.55520500 0.75249100 1.0
Ca Ca1 1 0.26164400 0.44479500 0.24750900 1.0
Ca Ca2 1 0.73835600 0.94479500 0.25249100 1.0
Ca Ca3 1 0.26164400 0.05520500 0.74750900 1.0
Nb Nb4 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.15272100 0.04233900 0.26079600 1.0
O O9 1 0.62366600 0.71091100 0.43910200 1.0
O O10 1 0.25899800 0.68883700 0.05272200 1.0
O O11 1 0.62366600 0.78908900 0.93910200 1.0
O O12 1 0.84727900 0.95766100 0.73920400 1.0
O O13 1 0.15272100 0.45766100 0.76079600 1.0
O O14 1 0.25899800 0.81116300 0.55272200 1.0
O O15 1 0.74100200 0.18883700 0.44727800 1.0
O O16 1 0.37633400 0.21091100 0.06089800 1.0
O O17 1 0.37633400 0.28908900 0.56089800 1.0
O O18 1 0.74100200 0.31116300 0.94727800 1.0
O O19 1 0.84727900 0.54233900 0.23920400 1.0
|
[
[
0.07883314856381954,
2.5770875202150005,
1.9865072718980468
],
[
5.498326282905557,
3.2167894797849996,
6.029255461409159
],
[
2.867412864298508,
0.31985097978500004,
5.99438863855165
],
[
2.709746567170867,
5.4740260202150015,
2.021374094755557
],
[
-2.1978043377056347e-49,
3.589286869056175e-33,
4.013310106658731
],
[
2.7885797157346883,
2.8969385,
8.021191473312333
],
[
2.788579715734688,
2.8969385,
4.007881366653603
],
[
0,
0,
0
],
[
0.6027515055560521,
5.548570041697,
5.932136346013014
],
[
4.5478165781596624,
1.674946108053,
4.493261644339694
],
[
4.4267252925836,
1.8028401489510004,
7.594822899967277
],
[
1.7592368624249732,
1.2219923919470002,
0.4853802776860923
],
[
4.974407925913323,
0.245306958303,
2.0836263872941925
],
[
3.391331221290741,
3.1422454583030004,
1.913397499349153
],
[
1.6381455768489117,
1.094098351049,
3.586941533313675
],
[
3.939013854620465,
4.699778648951,
4.428821199993529
],
[
3.817922569044402,
4.571884608053001,
7.5303824556211145
],
[
1.0293428533097149,
4.118930891947,
3.5225010889675117
],
[
1.1504341388857764,
3.991036851049001,
0.4209398333399289
],
[
2.1858282101786353,
2.6516315416969998,
6.102365233958053
]
] |
[
[
5.577159431469377,
0,
-0.010857480010257468
],
[
-3.5477264613517347e-16,
5.793877,
3.5477264613517347e-16
],
[
0,
0,
8.026620213317463
]
] |
[
20,
20,
20,
20,
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.994148
| 0
| 0.006496
| 14
| 14
|
[
"Ca",
"In",
"Nb",
"O"
] |
mp-867131
|
mp-867131
|
SmMgCd2
|
# generated using pymatgen
data_SmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16306179
_cell_length_b 5.16306179
_cell_length_c 5.16306179
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgCd2
_chemical_formula_sum 'Sm1 Mg1 Cd2'
_cell_volume 97.32109097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30167201
_cell_length_b 7.30167201
_cell_length_c 7.30167201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgCd2
_chemical_formula_sum 'Sm4 Mg4 Cd8'
_cell_volume 389.28436495
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 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 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9808951142991713,
2.1078111493267935,
5.16306179
],
[
0,
0,
0
],
[
1.4904475571495859,
1.0539055746633963,
2.5815308950000007
],
[
4.471342671448757,
3.1617167239901893,
7.744592685
]
] |
[
[
4.471342671448757,
0,
2.5815308949999998
],
[
1.4904475571495868,
4.215622298653585,
2.5815308949999998
],
[
0,
0,
5.16306179
]
] |
[
62,
12,
48,
48
] |
[
1,
1,
1
] | -0.324513
| 0
| 0
| 225
| 225
|
[
"Sm",
"Mg",
"Cd"
] |
mp-1185211
|
mp-1185211
|
LaY3
|
# generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28677742
_cell_length_b 6.28677742
_cell_length_c 6.28677742
_cell_angle_alpha 131.53312379
_cell_angle_beta 131.53312379
_cell_angle_gamma 70.96741419
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3
_chemical_formula_sum 'La1 Y3'
_cell_volume 136.34839832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16088200
_cell_length_b 5.16088200
_cell_length_c 10.23840199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3
_chemical_formula_sum 'La2 Y6'
_cell_volume 272.69679604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.75000000 1.0
Y Y3 1 0.00000000 0.50000000 0.75000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.25000000 1.0
Y Y6 1 0.50000000 0.00000000 0.25000000 1.0
Y Y7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.291208328673902,
1.152126053383399,
1.0250774353029062
],
[
0.4614073255816924,
3.456378160150196,
1.0250774354082832
],
[
1.8763078271277973,
2.3042521067667976,
-2.1183112746444053
]
] |
[
[
4.706108830220007,
0,
-2.118311274749782
],
[
-0.9534931759644124,
4.608504213533595,
-2.1183112745390287
],
[
0,
0,
6.28677742
]
] |
[
57,
39,
39,
39
] |
[
1,
1,
1
] | 0.038361
| 0
| 0.038361
| 139
| 139
|
[
"La",
"Y"
] |
mp-1079768
|
mp-1079768
|
Ti2HPd
|
# generated using pymatgen
data_Ti2HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89511100
_cell_length_b 2.89511100
_cell_length_c 11.93432500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2HPd
_chemical_formula_sum 'Ti4 H2 Pd2'
_cell_volume 100.02954640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.33226800 1
Ti Ti1 1 0.00000000 0.00000000 0.66773200 1
Ti Ti2 1 0.50000000 0.50000000 0.84064500 1
Ti Ti3 1 0.50000000 0.50000000 0.15935500 1
H H4 1 0.50000000 0.50000000 0.31944400 1
H H5 1 0.50000000 0.50000000 0.68055600 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89511100
_cell_length_b 2.89511100
_cell_length_c 11.93432500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2HPd
_chemical_formula_sum 'Ti4 H2 Pd2'
_cell_volume 100.02954640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.33226800 1.0
Ti Ti1 1 0.00000000 0.00000000 0.66773200 1.0
Ti Ti2 1 0.50000000 0.50000000 0.84064500 1.0
Ti Ti3 1 0.50000000 0.50000000 0.15935500 1.0
H H4 1 0.50000000 0.50000000 0.31944400 1.0
H H5 1 0.50000000 0.50000000 0.68055600 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
3.9653942990999997
],
[
0,
0,
7.9689307009
],
[
1.4475555,
1.4475555,
10.032530639625
],
[
1.4475555,
1.4475555,
1.901794360375
],
[
1.4475555,
1.4475555,
3.8123485153
],
[
1.4475555,
1.4475555,
8.121976484700001
],
[
0,
0,
0
],
[
1.4475555,
1.4475555,
5.9671625
]
] |
[
[
2.895111,
0,
1.7727442096631464e-16
],
[
-1.7727442096631464e-16,
2.895111,
1.7727442096631464e-16
],
[
0,
0,
11.934325
]
] |
[
22,
22,
22,
22,
1,
1,
46,
46
] |
[
1,
1,
1
] | -0.459237
| 0
| 0.071968
| 123
| 123
|
[
"H",
"Pd",
"Ti"
] |
mvc-4372
|
mvc-4372
|
Ca2TaCoO6
|
# generated using pymatgen
data_Ca2TaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72227700
_cell_length_b 5.47816600
_cell_length_c 5.65828561
_cell_angle_alpha 89.41136548
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaCoO6
_chemical_formula_sum 'Ca4 Ta2 Co2 O12'
_cell_volume 239.35500284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.98179200 0.04469400 1
Ca Ca1 1 0.75000000 0.51232900 0.56873400 1
Ca Ca2 1 0.25000000 0.48767100 0.43126600 1
Ca Ca3 1 0.25000000 0.01820800 0.95530600 1
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.45123000 0.19737100 0.21133700 1
O O9 1 0.54440700 0.70991300 0.30234600 1
O O10 1 0.54877000 0.80262900 0.78866300 1
O O11 1 0.04440700 0.29008700 0.69765400 1
O O12 1 0.25000000 0.90498900 0.52959300 1
O O13 1 0.45559300 0.29008700 0.69765400 1
O O14 1 0.95559300 0.70991300 0.30234600 1
O O15 1 0.04877000 0.19737100 0.21133700 1
O O16 1 0.75000000 0.42153000 0.98473400 1
O O17 1 0.95123000 0.80262900 0.78866300 1
O O18 1 0.25000000 0.57847000 0.01526600 1
O O19 1 0.75000000 0.09501100 0.47040700 1
|
# generated using pymatgen
data_Ca2TaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47816600
_cell_length_b 7.72227700
_cell_length_c 5.65828561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58863452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaCoO6
_chemical_formula_sum 'Ca4 Ta2 Co2 O12'
_cell_volume 239.35500305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01820800 0.25000000 0.04469400 1.0
Ca Ca1 1 0.48767100 0.25000000 0.56873400 1.0
Ca Ca2 1 0.51232900 0.75000000 0.43126600 1.0
Ca Ca3 1 0.98179200 0.75000000 0.95530600 1.0
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.00000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.80262900 0.54877000 0.21133700 1.0
O O9 1 0.29008700 0.45559300 0.30234600 1.0
O O10 1 0.19737100 0.45123000 0.78866300 1.0
O O11 1 0.70991300 0.95559300 0.69765400 1.0
O O12 1 0.09501100 0.75000000 0.52959300 1.0
O O13 1 0.70991300 0.54440700 0.69765400 1.0
O O14 1 0.29008700 0.04440700 0.30234600 1.0
O O15 1 0.80262900 0.95123000 0.21133700 1.0
O O16 1 0.57847000 0.25000000 0.98473400 1.0
O O17 1 0.19737100 0.04877000 0.78866300 1.0
O O18 1 0.42153000 0.75000000 0.01526600 1.0
O O19 1 0.90498900 0.25000000 0.47040700 1.0
|
[
[
0.09714838432281754,
0.2528780711964253,
1.9305692499999991
],
[
2.6384821841545536,
3.217889581237476,
1.9305692499999996
],
[
2.781553816176979,
2.4400974236496524,
5.7917077500000005
],
[
5.322887616008715,
5.405108933690703,
5.7917077500000005
],
[
-0.029064999834233562,
2.828993502443564,
1.7323503402370073e-16
],
[
-0.02906499983423357,
2.8289935024435646,
3.8611385
],
[
2.739083,
1.2018897796173214e-18,
7.722277
],
[
2.739083,
1.5508029435019073e-18,
3.8611385
],
[
4.3846498786740655,
1.195741999651831,
4.23775394929
],
[
1.5715693675622375,
1.7106697389796037,
3.5182153452609994
],
[
1.0353861216574674,
4.462245005235298,
3.4845230507099996
],
[
3.8484666327692953,
3.9473172659075244,
7.379353845261001
],
[
0.48970078891157726,
2.996430311879189,
5.7917077500000005
],
[
3.8484666327692953,
3.9473172659075253,
4.204061654738999
],
[
1.5715693675622375,
1.710669738979604,
0.342923154739
],
[
4.3846498786740655,
1.195741999651831,
7.345661550710001
],
[
3.1117120989264717,
5.571612175270522,
1.9305692499999998
],
[
1.0353861216574674,
4.462245005235298,
0.37661544928999935
],
[
2.308323901405061,
0.0863748296166069,
5.7917077500000005
],
[
4.930335211419956,
2.66155669300794,
1.9305692499999996
]
] |
[
[
5.478166,
0,
3.3544092285489296e-16
],
[
-0.058129999668467124,
5.657987004887128,
3.4647006804740145e-16
],
[
0,
0,
7.722277
]
] |
[
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8,
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8,
8,
8,
8
] |
[
1,
1,
1
] | -2.892499
| 0.3612
| 0.037271
| 11
| 11
|
[
"Ca",
"Co",
"O",
"Ta"
] |
mp-570181
|
mp-570181
|
Np3Se4
|
# generated using pymatgen
data_Np3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27585700
_cell_length_b 7.27585700
_cell_length_c 7.27585700
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np3Se4
_chemical_formula_sum 'Np6 Se8'
_cell_volume 296.50401222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.25000000 0.12500000 0.87500000 1
Np Np1 1 0.12500000 0.87500000 0.25000000 1
Np Np2 1 0.75000000 0.37500000 0.62500000 1
Np Np3 1 0.87500000 0.25000000 0.12500000 1
Np Np4 1 0.62500000 0.75000000 0.37500000 1
Np Np5 1 0.37500000 0.62500000 0.75000000 1
Se Se6 1 0.50000000 0.00000000 0.65361200 1
Se Se7 1 0.00000000 0.65361200 0.50000000 1
Se Se8 1 0.65361200 0.50000000 0.00000000 1
Se Se9 1 0.00000000 0.15361200 0.50000000 1
Se Se10 1 0.84638800 0.84638800 0.84638800 1
Se Se11 1 0.34638800 0.34638800 0.34638800 1
Se Se12 1 0.15361200 0.50000000 0.00000000 1
Se Se13 1 0.50000000 0.00000000 0.15361200 1
|
# generated using pymatgen
data_Np3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40143600
_cell_length_b 8.40143600
_cell_length_c 8.40143600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np3Se4
_chemical_formula_sum 'Np12 Se16'
_cell_volume 593.00802350
_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
Np Np0 1 0.50000000 0.75000000 0.37500000 1.0
Np Np1 1 0.75000000 0.37500000 0.50000000 1.0
Np Np2 1 0.50000000 0.25000000 0.12500000 1.0
Np Np3 1 0.37500000 0.50000000 0.75000000 1.0
Np Np4 1 0.12500000 0.50000000 0.25000000 1.0
Np Np5 1 0.25000000 0.12500000 0.50000000 1.0
Np Np6 1 0.00000000 0.25000000 0.87500000 1.0
Np Np7 1 0.25000000 0.87500000 0.00000000 1.0
Np Np8 1 0.00000000 0.75000000 0.62500000 1.0
Np Np9 1 0.87500000 0.00000000 0.25000000 1.0
Np Np10 1 0.62500000 0.00000000 0.75000000 1.0
Np Np11 1 0.75000000 0.62500000 0.00000000 1.0
Se Se12 1 0.57680600 0.92319400 0.07680600 1.0
Se Se13 1 0.92319400 0.07680600 0.57680600 1.0
Se Se14 1 0.07680600 0.57680600 0.92319400 1.0
Se Se15 1 0.17319400 0.82680600 0.32680600 1.0
Se Se16 1 0.42319400 0.42319400 0.42319400 1.0
Se Se17 1 0.17319400 0.17319400 0.17319400 1.0
Se Se18 1 0.82680600 0.32680600 0.17319400 1.0
Se Se19 1 0.32680600 0.17319400 0.82680600 1.0
Se Se20 1 0.07680600 0.42319400 0.57680600 1.0
Se Se21 1 0.42319400 0.57680600 0.07680600 1.0
Se Se22 1 0.57680600 0.07680600 0.42319400 1.0
Se Se23 1 0.67319400 0.32680600 0.82680600 1.0
Se Se24 1 0.92319400 0.92319400 0.92319400 1.0
Se Se25 1 0.67319400 0.67319400 0.67319400 1.0
Se Se26 1 0.32680600 0.82680600 0.67319400 1.0
Se Se27 1 0.82680600 0.67319400 0.32680600 1.0
|
[
[
-1.1102230246251565e-16,
1.4851780909136105,
1.81896425
],
[
3.0011378977075824,
3.7129452272840258,
3.031607082862891
],
[
-1.1102230246251565e-16,
4.455534272740832,
-1.8189642500000012
],
[
5.573541810028367,
0.7425890454568056,
3.0316070824596535
],
[
3.0011378977075815,
2.2277671363704155,
-0.6063214171371096
],
[
-1.2862019561603926,
5.198123318197637,
1.8189642502016177
],
[
1.1880664618412957,
2.057791474221535,
4.478018351319099
],
[
2.9030024033884856,
0.9125647076056856,
2.052732684383608
],
[
5.1448078246415685,
2.9703561818272206,
1.1176589446775262
],
[
1.1880664618412953,
3.8829208894329077,
0.8400898513190977
],
[
-2.3761329236825928,
5.940712363654441,
4.478018351877803
],
[
1.0537389594117879,
5.940712363654442,
3.265375518006821
],
[
-1.7149359415471896,
2.9703561818272206,
-0.09498388758050932
],
[
2.903002403388485,
5.028147656048756,
-1.585195815616393
]
] |
[
[
6.859743766188759,
0,
-2.4252856677419636
],
[
-3.4298718830943797,
5.940712363654442,
-2.4252856661290187
],
[
0,
0,
7.275857
]
] |
[
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.378735
| 0
| 0.034223
| 220
| 220
|
[
"Np",
"Se"
] |
mp-12940
|
mp-12940
|
HoIn5Rh
|
# generated using pymatgen
data_HoIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65675300
_cell_length_b 4.65675300
_cell_length_c 7.55090400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoIn5Rh
_chemical_formula_sum 'Ho1 In5 Rh1'
_cell_volume 163.74398475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69925000 1
In In3 1 0.00000000 0.50000000 0.30075000 1
In In4 1 0.50000000 0.00000000 0.30075000 1
In In5 1 0.00000000 0.50000000 0.69925000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_HoIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65675300
_cell_length_b 4.65675300
_cell_length_c 7.55090400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoIn5Rh
_chemical_formula_sum 'Ho1 In5 Rh1'
_cell_volume 163.74398475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69925000 1.0
In In3 1 0.00000000 0.50000000 0.30075000 1.0
In In4 1 0.50000000 0.00000000 0.30075000 1.0
In In5 1 0.00000000 0.50000000 0.69925000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3283765,
2.3283765,
2.8514388279349173e-16
],
[
2.3283765,
0,
5.279969622
],
[
-1.4257194139674587e-16,
2.3283765,
2.270934378
],
[
2.3283765,
0,
2.270934378
],
[
-1.4257194139674587e-16,
2.3283765,
5.279969622
],
[
0,
0,
3.775452
]
] |
[
[
4.656753,
0,
2.8514388279349173e-16
],
[
-2.8514388279349173e-16,
4.656753,
2.8514388279349173e-16
],
[
0,
0,
7.550904
]
] |
[
67,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.392573
| 0
| 0
| 123
| 123
|
[
"Ho",
"In",
"Rh"
] |
mp-1068786
|
mp-1068786
|
InCo3N
|
# generated using pymatgen
data_InCo3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85267700
_cell_length_b 3.85267700
_cell_length_c 3.85267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCo3N
_chemical_formula_sum 'In1 Co3 N1'
_cell_volume 57.18574729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
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
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_InCo3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85267700
_cell_length_b 3.85267700
_cell_length_c 3.85267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCo3N
_chemical_formula_sum 'In1 Co3 N1'
_cell_volume 57.18574729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
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
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9263384999999997,
1.9263385,
2.359084278099314e-16
],
[
1.9263385,
0,
1.9263385000000002
],
[
-1.179542139049657e-16,
1.9263385,
1.9263385000000002
],
[
1.9263384999999997,
1.9263385,
1.9263385000000002
]
] |
[
[
3.852677,
0,
2.359084278099314e-16
],
[
-2.359084278099314e-16,
3.852677,
2.359084278099314e-16
],
[
0,
0,
3.852677
]
] |
[
49,
27,
27,
27,
7
] |
[
1,
1,
1
] | -0.116922
| 0
| 0
| 221
| 221
|
[
"Co",
"In",
"N"
] |
mp-20520
|
mp-20520
|
U3Te4
|
# generated using pymatgen
data_U3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03861581
_cell_length_b 8.03861581
_cell_length_c 8.03861581
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Te4
_chemical_formula_sum 'U6 Te8'
_cell_volume 399.87285867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.12500000 0.87500000 1
U U1 1 0.12500000 0.87500000 0.25000000 1
U U2 1 0.75000000 0.37500000 0.62500000 1
U U3 1 0.87500000 0.25000000 0.12500000 1
U U4 1 0.62500000 0.75000000 0.37500000 1
U U5 1 0.37500000 0.62500000 0.75000000 1
Te Te6 1 0.50000000 0.00000000 0.65528700 1
Te Te7 1 0.00000000 0.65528700 0.50000000 1
Te Te8 1 0.65528700 0.50000000 0.00000000 1
Te Te9 1 0.00000000 0.15528700 0.50000000 1
Te Te10 1 0.84471300 0.84471300 0.84471300 1
Te Te11 1 0.34471300 0.34471300 0.34471300 1
Te Te12 1 0.15528700 0.50000000 0.00000000 1
Te Te13 1 0.50000000 0.00000000 0.15528700 1
|
# generated using pymatgen
data_U3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28219400
_cell_length_b 9.28219400
_cell_length_c 9.28219400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Te4
_chemical_formula_sum 'U12 Te16'
_cell_volume 799.74571840
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.75000000 0.37500000 1.0
U U1 1 0.75000000 0.37500000 0.50000000 1.0
U U2 1 0.50000000 0.25000000 0.12500000 1.0
U U3 1 0.37500000 0.50000000 0.75000000 1.0
U U4 1 0.12500000 0.50000000 0.25000000 1.0
U U5 1 0.25000000 0.12500000 0.50000000 1.0
U U6 1 0.00000000 0.25000000 0.87500000 1.0
U U7 1 0.25000000 0.87500000 0.00000000 1.0
U U8 1 0.00000000 0.75000000 0.62500000 1.0
U U9 1 0.87500000 0.00000000 0.25000000 1.0
U U10 1 0.62500000 0.00000000 0.75000000 1.0
U U11 1 0.75000000 0.62500000 0.00000000 1.0
Te Te12 1 0.57764350 0.92235650 0.07764350 1.0
Te Te13 1 0.92235650 0.07764350 0.57764350 1.0
Te Te14 1 0.07764350 0.57764350 0.92235650 1.0
Te Te15 1 0.17235650 0.82764350 0.32764350 1.0
Te Te16 1 0.42235650 0.42235650 0.42235650 1.0
Te Te17 1 0.17235650 0.17235650 0.17235650 1.0
Te Te18 1 0.82764350 0.32764350 0.17235650 1.0
Te Te19 1 0.32764350 0.17235650 0.82764350 1.0
Te Te20 1 0.07764350 0.42235650 0.57764350 1.0
Te Te21 1 0.42235650 0.57764350 0.07764350 1.0
Te Te22 1 0.57764350 0.07764350 0.42235650 1.0
Te Te23 1 0.67235650 0.32764350 0.82764350 1.0
Te Te24 1 0.92235650 0.92235650 0.92235650 1.0
Te Te25 1 0.67235650 0.67235650 0.67235650 1.0
Te Te26 1 0.32764350 0.82764350 0.67235650 1.0
Te Te27 1 0.82764350 0.67235650 0.32764350 1.0
|
[
[
3.5644378177143015e-16,
1.6408755810186717,
2.0096539525000003
],
[
3.3157598551623986,
4.102188952546678,
3.3494232536469055
],
[
-3.3306690738754696e-16,
4.922626743056013,
-2.0096539524999986
],
[
6.1578397310158834,
0.8204377905093357,
3.3494232532013957
],
[
3.315759855162399,
2.4613133715280067,
-0.6698846513530938
],
[
-1.4210399379267433,
5.74306453356535,
2.009653952722755
],
[
1.3062691736601095,
2.2625245766387576,
4.942979695366079
],
[
3.2009890908957663,
1.0192265853985858,
2.263441091735741
],
[
-1.8947199172356561,
3.281751162037342,
3.9278311369178085
],
[
1.3062691736601093,
4.300977747435928,
0.9236717903660794
],
[
1.176901487151093,
5.234744118138922e-16,
-0.41609751128030753
],
[
4.966341321622407,
3.5853736978065105e-16,
-1.755866813540987
],
[
-1.8947199172356568,
3.281751162037342,
-0.09147676808219055
],
[
3.200989090895766,
5.544275738676099,
-1.75586681326426
]
] |
[
[
7.578879668942626,
0,
-2.679538604521358
],
[
-3.7894398344713136,
6.563502324074684,
-2.679538602739321
],
[
0,
0,
8.03861581
]
] |
[
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.819358
| 0
| 0.036152
| 220
| 220
|
[
"Te",
"U"
] |
mp-1217144
|
mp-1217144
|
Ti4AlGe7
|
# generated using pymatgen
data_Ti4AlGe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.41409895
_cell_length_b 14.41409895
_cell_length_c 14.41409895
_cell_angle_alpha 165.25442773
_cell_angle_beta 165.25442773
_cell_angle_gamma 20.91176183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4AlGe7
_chemical_formula_sum 'Ti4 Al1 Ge7'
_cell_volume 193.98585831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.82526800 0.82526800 0.00000000 1
Ti Ti1 1 0.07293000 0.57293000 0.50000000 1
Ti Ti2 1 0.42707000 0.92707000 0.50000000 1
Ti Ti3 1 0.17473200 0.17473200 0.00000000 1
Al Al4 1 0.25000000 0.75000000 0.50000000 1
Ge Ge5 1 0.65878600 0.65878600 0.00000000 1
Ge Ge6 1 0.90636600 0.40636600 0.50000000 1
Ge Ge7 1 0.59363400 0.09363400 0.50000000 1
Ge Ge8 1 0.34121400 0.34121400 0.00000000 1
Ge Ge9 1 0.50000000 0.50000000 0.00000000 1
Ge Ge10 1 0.75000000 0.25000000 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti4AlGe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69936600
_cell_length_b 3.69936600
_cell_length_c 28.34950399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4AlGe7
_chemical_formula_sum 'Ti8 Al2 Ge14'
_cell_volume 387.97171608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.67473200 1.0
Ti Ti1 1 0.00000000 0.50000000 0.92707000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.57293000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.82526800 1.0
Ti Ti4 1 0.00000000 0.00000000 0.17473200 1.0
Ti Ti5 1 0.50000000 0.00000000 0.42707000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.07293000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.32526800 1.0
Al Al8 1 0.00000000 0.50000000 0.75000000 1.0
Al Al9 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge10 1 0.50000000 0.50000000 0.84121400 1.0
Ge Ge11 1 0.50000000 0.00000000 0.59363400 1.0
Ge Ge12 1 0.50000000 0.00000000 0.90636600 1.0
Ge Ge13 1 0.00000000 0.00000000 0.65878600 1.0
Ge Ge14 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.75000000 1.0
Ge Ge16 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge17 1 0.00000000 0.00000000 0.34121400 1.0
Ge Ge18 1 0.00000000 0.50000000 0.09363400 1.0
Ge Ge19 1 0.00000000 0.50000000 0.40636600 1.0
Ge Ge20 1 0.50000000 0.50000000 0.15878600 1.0
Ge Ge21 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge22 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge23 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.9770341821545516,
3.027302718839101,
8.593348586813592
],
[
0.2323713423780864,
2.1016597598652633,
1.7958381120302063
],
[
1.5098798429720912,
3.400739555579721,
11.668821761810841
],
[
0.6303202556214819,
0.6409634914575554,
4.871311286760802
],
[
0.8711255926750887,
2.751199657722492,
6.732329936920524
],
[
2.376474600644722,
2.416602423616493,
3.9520370603472816
],
[
3.300296429118233,
1.4906586668134114,
11.091619938860907
],
[
2.1721612610836574,
0.34347443833491736,
2.3730399344468394
],
[
1.2308798371313117,
1.2516637866801632,
9.512622813227114
],
[
1.803677218888017,
1.834133105148328,
-0.47471953821280216
],
[
2.736228845100945,
0.917066552574164,
6.732329936653873
],
[
0,
0,
0
]
] |
[
[
3.6687804713138736,
0,
-0.4747195384794531
],
[
-0.06142603353783953,
3.6682662102966566,
-0.47471953794615124
],
[
0,
0,
14.414098950000001
]
] |
[
22,
22,
22,
22,
13,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.446847
| 0
| 0
| 119
| 119
|
[
"Al",
"Ge",
"Ti"
] |
mp-1025077
|
mp-1025077
|
TbSe2
|
# generated using pymatgen
data_TbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558700
_cell_length_b 4.08558700
_cell_length_c 8.38669000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSe2
_chemical_formula_sum 'Tb2 Se4'
_cell_volume 139.99080673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.27405100 1
Tb Tb1 1 0.50000000 0.00000000 0.72594900 1
Se Se2 1 0.50000000 0.00000000 0.36945700 1
Se Se3 1 0.00000000 0.50000000 0.63054300 1
Se Se4 1 0.50000000 0.50000000 0.00000000 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558700
_cell_length_b 4.08558700
_cell_length_c 8.38669000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSe2
_chemical_formula_sum 'Tb2 Se4'
_cell_volume 139.99080673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.27405100 1.0
Tb Tb1 1 0.50000000 0.00000000 0.72594900 1.0
Se Se2 1 0.50000000 0.00000000 0.36945700 1.0
Se Se3 1 0.00000000 0.50000000 0.63054300 1.0
Se Se4 1 0.50000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2508502605470095e-16,
2.0427935,
2.29838078119
],
[
2.0427935,
0,
6.088309218809999
],
[
2.0427935,
0,
3.09852132733
],
[
-1.2508502605470095e-16,
2.0427935,
5.2881686726699995
],
[
2.0427935,
2.0427935,
2.501700521094019e-16
],
[
0,
0,
0
]
] |
[
[
4.085587,
0,
2.501700521094019e-16
],
[
-2.501700521094019e-16,
4.085587,
2.501700521094019e-16
],
[
0,
0,
8.38669
]
] |
[
65,
65,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.883474
| 0
| 0.000667
| 129
| 129
|
[
"Tb",
"Se"
] |
mp-1078739
|
mp-1078739
|
YAgSb2
|
# generated using pymatgen
data_YAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549000
_cell_length_b 4.34549000
_cell_length_c 10.55064300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSb2
_chemical_formula_sum 'Y2 Ag2 Sb4'
_cell_volume 199.23078119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.76614600 1
Y Y1 1 0.50000000 0.00000000 0.23385400 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.31618600 1
Sb Sb7 1 0.50000000 0.00000000 0.68381400 1
|
# generated using pymatgen
data_YAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549000
_cell_length_b 4.34549000
_cell_length_c 10.55064300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSb2
_chemical_formula_sum 'Y2 Ag2 Sb4'
_cell_volume 199.23078119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.76614600 1.0
Y Y1 1 0.50000000 0.00000000 0.23385400 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.31618600 1.0
Sb Sb7 1 0.50000000 0.00000000 0.68381400 1.0
|
[
[
-1.330422604806708e-16,
2.172745,
8.083332931878001
],
[
2.172745,
0,
2.4673100681220004
],
[
0,
0,
5.2753215
],
[
2.172745,
2.172745,
5.2753215
],
[
0,
0,
0
],
[
2.172745,
2.172745,
2.660845209613416e-16
],
[
-1.330422604806708e-16,
2.172745,
3.3359656075980006
],
[
2.172745,
0,
7.214677392402001
]
] |
[
[
4.34549,
0,
2.660845209613416e-16
],
[
-2.660845209613416e-16,
4.34549,
2.660845209613416e-16
],
[
0,
0,
10.550643
]
] |
[
39,
39,
47,
47,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.717111
| 0
| 0
| 129
| 129
|
[
"Ag",
"Sb",
"Y"
] |
mp-1205985
|
mp-1205985
|
Zr6Te2Pt
|
# generated using pymatgen
data_Zr6Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80101597
_cell_length_b 7.80101597
_cell_length_c 3.78957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Te2Pt
_chemical_formula_sum 'Zr6 Te2 Pt1'
_cell_volume 199.72098664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25002600 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.25002600 0.50000000 1
Zr Zr2 1 0.74997400 0.74997400 0.50000000 1
Zr Zr3 1 0.59218900 0.00000000 0.00000000 1
Zr Zr4 1 0.00000000 0.59218900 0.00000000 1
Zr Zr5 1 0.40781100 0.40781100 0.00000000 1
Te Te6 1 0.33333300 0.66666700 0.50000000 1
Te Te7 1 0.66666700 0.33333300 0.50000000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr6Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80101597
_cell_length_b 7.80101597
_cell_length_c 3.78957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Te2Pt
_chemical_formula_sum 'Zr6 Te2 Pt1'
_cell_volume 199.72098603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25002600 0.00000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.25002600 0.50000000 1.0
Zr Zr2 1 0.74997400 0.74997400 0.50000000 1.0
Zr Zr3 1 0.59218900 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.59218900 0.00000000 1.0
Zr Zr5 1 0.40781100 0.40781100 0.00000000 1.0
Te Te6 1 0.33333333 0.66666667 0.50000000 1.0
Te Te7 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.894788500000002,
5.066732862925761,
2.92527955520322
],
[
1.8947885000000027,
6.755878021005744,
-1.9500511932046127
],
[
1.8947885000000007,
1.6891451580799834,
-0.9752284162382734
],
[
1.0548171445145762e-15,
2.7551213716243734,
1.590670050811069
],
[
3.789577,
1.507233559301554e-16,
4.619675846258329
],
[
1.5317171679845378e-15,
4.000756649381371,
-2.309837939189232
],
[
1.8947885000000018,
4.5039186806704965,
-1.8079889274677775e-8
],
[
1.8947885000000009,
2.2519593403352482,
3.900507975960056
],
[
0,
0,
0
]
] |
[
[
3.789577,
0,
2.3204466715862145e-16
],
[
2.5865343124991136e-15,
6.755878021005744,
-3.900508012119833
],
[
0,
0,
7.80101597
]
] |
[
40,
40,
40,
40,
40,
40,
52,
52,
78
] |
[
1,
1,
1
] | -0.710898
| 0
| 0.063464
| 189
| 189
|
[
"Pt",
"Te",
"Zr"
] |
mp-1094587
|
mp-1094587
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43752639
_cell_length_b 8.43752639
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.47248281
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.98958426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11101900 0.88898100 0.50000000 1
Li Li1 1 0.77746800 0.22253200 0.50000000 1
Mg Mg2 1 0.00110700 0.99889300 0.00000000 1
Mg Mg3 1 0.33205500 0.66794500 0.00000000 1
Mg Mg4 1 0.66715900 0.33284100 0.00000000 1
Mg Mg5 1 0.44452600 0.55547400 0.50000000 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15158400
_cell_length_b 16.57814599
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 261.97916840
_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 0.88898100 0.50000000 1.0
Li Li1 1 0.50000000 0.72253200 0.50000000 1.0
Li Li2 1 0.50000000 0.38898100 0.50000000 1.0
Li Li3 1 0.00000000 0.22253200 0.50000000 1.0
Mg Mg4 1 0.00000000 0.99889300 0.00000000 1.0
Mg Mg5 1 0.00000000 0.66794500 0.00000000 1.0
Mg Mg6 1 0.50000000 0.83284100 0.00000000 1.0
Mg Mg7 1 0.00000000 0.55547400 0.50000000 1.0
Mg Mg8 1 0.50000000 0.49889300 0.00000000 1.0
Mg Mg9 1 0.50000000 0.16794500 0.00000000 1.0
Mg Mg10 1 0.00000000 0.33284100 0.00000000 1.0
Mg Mg11 1 0.50000000 0.05547400 0.50000000 1.0
|
[
[
0.3437296676198406,
2.5071015,
1.8081068482773885
],
[
2.4071448781295284,
2.5071015,
4.22467751308438
],
[
0.0034274200096856304,
5.014203,
0.018029114665445937
],
[
1.0280866768886967,
5.014203,
5.408001508793524
],
[
2.0656134654391147,
5.348853681415714e-32,
2.428134053616807
],
[
1.3763119306459002,
2.5071015,
7.239756301510142
]
] |
[
[
3.0961337034186975,
0,
-0.588589667583309
],
[
8.06345341437654e-16,
5.014203,
3.070313827112528e-16
],
[
0,
0,
8.43752639
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.046449
| 0
| 0.010914
| 38
| 38
|
[
"Li",
"Mg"
] |
mp-31100
|
mp-31100
|
CeIr3
|
# generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37028369
_cell_length_b 9.37028369
_cell_length_c 9.37028350
_cell_angle_alpha 33.02965329
_cell_angle_beta 33.02965329
_cell_angle_gamma 33.02965084
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeIr3
_chemical_formula_sum 'Ce3 Ir9'
_cell_volume 217.53860904
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.13882900 0.13882900 0.13882900 1
Ce Ce2 1 0.86117100 0.86117100 0.86117100 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
Ir Ir4 1 0.33326900 0.33326900 0.33326900 1
Ir Ir5 1 0.66673100 0.66673100 0.66673100 1
Ir Ir6 1 0.08147600 0.58292600 0.58292600 1
Ir Ir7 1 0.58292600 0.58292600 0.08147600 1
Ir Ir8 1 0.58292600 0.08147600 0.58292600 1
Ir Ir9 1 0.41707400 0.91852400 0.41707400 1
Ir Ir10 1 0.91852400 0.41707400 0.41707400 1
Ir Ir11 1 0.41707400 0.41707400 0.91852400 1
|
# generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32725817
_cell_length_b 5.32725817
_cell_length_c 26.55335942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeIr3
_chemical_formula_sum 'Ce9 Ir27'
_cell_volume 652.61581454
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.33333333 0.66666667 0.80549567 1.0
Ce Ce2 1 0.00000000 0.00000000 0.86117100 1.0
Ce Ce3 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce4 1 0.00000000 0.00000000 0.13882900 1.0
Ce Ce5 1 0.66666667 0.33333333 0.19450433 1.0
Ce Ce6 1 0.33333333 0.66666667 0.66666667 1.0
Ce Ce7 1 0.66666667 0.33333333 0.47216233 1.0
Ce Ce8 1 0.33333333 0.66666667 0.52783767 1.0
Ir Ir9 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir10 1 0.33333333 0.66666667 0.99993567 1.0
Ir Ir11 1 0.66666667 0.33333333 0.00006433 1.0
Ir Ir12 1 0.33236667 0.16618333 0.74910933 1.0
Ir Ir13 1 0.83381667 0.66763333 0.74910933 1.0
Ir Ir14 1 0.83381667 0.16618333 0.74910933 1.0
Ir Ir15 1 0.49951667 0.50048333 0.91755733 1.0
Ir Ir16 1 0.00096667 0.50048333 0.91755733 1.0
Ir Ir17 1 0.49951667 0.99903333 0.91755733 1.0
Ir Ir18 1 0.33333333 0.66666667 0.16666667 1.0
Ir Ir19 1 0.00000000 0.00000000 0.33326900 1.0
Ir Ir20 1 0.33333333 0.66666667 0.33339767 1.0
Ir Ir21 1 0.99903333 0.49951667 0.08244267 1.0
Ir Ir22 1 0.50048333 0.00096667 0.08244267 1.0
Ir Ir23 1 0.50048333 0.49951667 0.08244267 1.0
Ir Ir24 1 0.16618333 0.83381667 0.25089067 1.0
Ir Ir25 1 0.66763333 0.83381667 0.25089067 1.0
Ir Ir26 1 0.16618333 0.33236667 0.25089067 1.0
Ir Ir27 1 1.00000000 1.00000000 0.50000000 1.0
Ir Ir28 1 0.66666667 0.33333333 0.66660233 1.0
Ir Ir29 1 0.00000000 0.00000000 0.66673100 1.0
Ir Ir30 1 0.66570000 0.83285000 0.41577600 1.0
Ir Ir31 1 0.16715000 0.33430000 0.41577600 1.0
Ir Ir32 1 0.16715000 0.83285000 0.41577600 1.0
Ir Ir33 1 0.83285000 0.16715000 0.58422400 1.0
Ir Ir34 1 0.33430000 0.16715000 0.58422400 1.0
Ir Ir35 1 0.83285000 0.66570000 0.58422400 1.0
|
[
[
0,
0,
0
],
[
1.0324345836376458,
0.6310392778332258,
5.888152148852823
],
[
6.4043011389970035,
3.914403517499346,
6.510820694996977
],
[
3.7183678613173248,
2.272721397666286,
6.199486421924901
],
[
2.478433477546727,
1.5148551749576908,
1.0111767336509794
],
[
4.957823815089767,
3.030295196888382,
2.019126229233203
],
[
3.1670657246784715,
0.3703444971925167,
8.058883651228248
],
[
4.335066607852527,
2.649656786912036,
8.818251786964987
],
[
1.7739163629114358,
2.6496567869120353,
8.058883651228246
],
[
5.662819359723215,
1.8957860084205376,
4.3400891926215515
],
[
4.269669997956179,
4.175098298140056,
4.340089192621553
],
[
3.101669114782124,
1.8957860084205373,
3.58072105688481
]
] |
[
[
5.107488772442099,
0,
1.5143446719249007
],
[
2.3292469501925512,
4.545442795332573,
1.5143446719249007
],
[
0,
0,
9.3702835
]
] |
[
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.626981
| 0
| 0.007335
| 166
| 166
|
[
"Ce",
"Ir"
] |
mp-1103933
|
mp-1103933
|
Li(MoSe)3
|
# generated using pymatgen
data_Li(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98532190
_cell_length_b 8.98532190
_cell_length_c 4.52641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MoSe)3
_chemical_formula_sum 'Li2 Mo6 Se6'
_cell_volume 316.48424358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.75000000 1
Li Li1 1 0.66666700 0.33333300 0.25000000 1
Mo Mo2 1 0.96779800 0.81483900 0.75000000 1
Mo Mo3 1 0.84704100 0.03220200 0.75000000 1
Mo Mo4 1 0.18516100 0.15295900 0.75000000 1
Mo Mo5 1 0.03220200 0.18516100 0.25000000 1
Mo Mo6 1 0.15295900 0.96779800 0.25000000 1
Mo Mo7 1 0.81483900 0.84704100 0.25000000 1
Se Se8 1 0.30313500 0.93726200 0.75000000 1
Se Se9 1 0.63412700 0.69686500 0.75000000 1
Se Se10 1 0.06273800 0.36587300 0.75000000 1
Se Se11 1 0.69686500 0.06273800 0.25000000 1
Se Se12 1 0.36587300 0.30313500 0.25000000 1
Se Se13 1 0.93726200 0.63412700 0.25000000 1
|
# generated using pymatgen
data_Li(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98532190
_cell_length_b 8.98532190
_cell_length_c 4.52641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MoSe)3
_chemical_formula_sum 'Li2 Mo6 Se6'
_cell_volume 316.48424114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.75000000 1.0
Li Li1 1 0.66666667 0.33333333 0.25000000 1.0
Mo Mo2 1 0.96779800 0.81483900 0.75000000 1.0
Mo Mo3 1 0.84704100 0.03220200 0.75000000 1.0
Mo Mo4 1 0.18516100 0.15295900 0.75000000 1.0
Mo Mo5 1 0.03220200 0.18516100 0.25000000 1.0
Mo Mo6 1 0.15295900 0.96779800 0.25000000 1.0
Mo Mo7 1 0.81483900 0.84704100 0.25000000 1.0
Se Se8 1 0.30313500 0.93726200 0.75000000 1.0
Se Se9 1 0.63412700 0.69686500 0.75000000 1.0
Se Se10 1 0.06273800 0.36587300 0.75000000 1.0
Se Se11 1 0.69686500 0.06273800 0.25000000 1.0
Se Se12 1 0.36587300 0.30313500 0.25000000 1.0
Se Se13 1 0.93726200 0.63412700 0.25000000 1.0
|
[
[
1.131603250000002,
5.18767805535807,
-6.519028326389253e-8
],
[
3.3948097500000007,
2.593839027679036,
4.4926609174048595
],
[
1.13160325,
0.2505804131079605,
7.466263376437115
],
[
1.1316032500000004,
1.190253071504273,
0.9765382471176893
],
[
1.1316032500000024,
6.340683598424872,
5.035181128659773
],
[
3.3948097500000025,
7.530936669929143,
-2.973602524222538
],
[
3.3948097500000025,
6.591264011532831,
3.516122605096887
],
[
3.3948097500000003,
1.4408334846122344,
-0.5425202764451964
],
[
1.131603250000002,
5.4226669020706515,
2.5670569794163116
],
[
1.131603250000001,
2.8470469997220347,
-1.080022250174196
],
[
1.1316032500000028,
7.2933202642815225,
-1.487034924812963
],
[
3.3948097500000007,
2.358850180966453,
1.9256038727982656
],
[
3.3948097500000016,
4.93447008331507,
5.5726831023887735
],
[
3.39480975,
0.4881968187555815,
5.979695777027539
]
] |
[
[
4.526413,
0,
2.7716285960344843e-16
],
[
2.9792072734281196e-15,
7.781517083037104,
-4.4926610477854245
],
[
0,
0,
8.9853219
]
] |
[
3,
3,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.789333
| 0
| 0.045113
| 176
| 176
|
[
"Li",
"Mo",
"Se"
] |
mp-23268
|
mp-23268
|
NaI
|
# generated using pymatgen
data_NaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61881867
_cell_length_b 4.61881867
_cell_length_c 4.61881867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaI
_chemical_formula_sum 'Na1 I1'
_cell_volume 69.67512219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53199601
_cell_length_b 6.53199601
_cell_length_c 6.53199601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaI
_chemical_formula_sum 'Na4 I4'
_cell_volume 278.70048944
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
I I4 1 0.00000000 0.50000000 0.00000000 1.0
I I5 1 0.00000000 0.00000000 0.50000000 1.0
I I6 1 0.50000000 0.50000000 0.50000000 1.0
I I7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.66667620246257,
1.8856248259900743,
4.61881867
]
] |
[
[
4.000014303693853,
0,
2.3094093349999993
],
[
1.3333381012312855,
3.771249651980146,
2.3094093349999993
],
[
0,
0,
4.61881867
]
] |
[
11,
53
] |
[
1,
1,
1
] | -1.45964
| 3.5692
| 0
| 225
| 225
|
[
"Na",
"I"
] |
mp-27175
|
mp-27175
|
InOF
|
# generated using pymatgen
data_InOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70803187
_cell_length_b 6.30240537
_cell_length_c 5.56630486
_cell_angle_alpha 68.50716864
_cell_angle_beta 60.95036934
_cell_angle_gamma 50.54246202
_symmetry_Int_Tables_number 1
_chemical_formula_structural InOF
_chemical_formula_sum 'In4 O4 F4'
_cell_volume 158.25289531
_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
In In0 1 0.79943100 0.20056900 0.79943100 1
In In1 1 0.20056900 0.79943100 0.20056900 1
In In2 1 0.45056900 0.04943100 0.45056900 1
In In3 1 0.04943100 0.45056900 0.04943100 1
O O4 1 0.13640900 0.13640900 0.86359100 1
O O5 1 0.38640900 0.38640900 0.11359100 1
O O6 1 0.11359100 0.11359100 0.38640900 1
O O7 1 0.86359100 0.86359100 0.13640900 1
F F8 1 0.62500000 0.62500000 0.62500000 1
F F9 1 0.62500000 0.62500000 0.12500000 1
F F10 1 0.62500000 0.12500000 0.62500000 1
F F11 1 0.12500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_InOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17026800
_cell_length_b 8.51600000
_cell_length_c 10.36670200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InOF
_chemical_formula_sum 'In16 O16 F16'
_cell_volume 633.01158157
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.29943100 0.00000000 1.0
In In1 1 0.50000000 0.70056900 0.00000000 1.0
In In2 1 0.25000000 0.45056900 0.25000000 1.0
In In3 1 0.25000000 0.04943100 0.25000000 1.0
In In4 1 0.50000000 0.79943100 0.50000000 1.0
In In5 1 0.50000000 0.20056900 0.50000000 1.0
In In6 1 0.25000000 0.95056900 0.75000000 1.0
In In7 1 0.25000000 0.54943100 0.75000000 1.0
In In8 1 0.00000000 0.29943100 0.50000000 1.0
In In9 1 0.00000000 0.70056900 0.50000000 1.0
In In10 1 0.75000000 0.45056900 0.75000000 1.0
In In11 1 0.75000000 0.04943100 0.75000000 1.0
In In12 1 0.00000000 0.79943100 0.00000000 1.0
In In13 1 0.00000000 0.20056900 0.00000000 1.0
In In14 1 0.75000000 0.95056900 0.25000000 1.0
In In15 1 0.75000000 0.54943100 0.25000000 1.0
O O16 1 0.50000000 0.00000000 0.36359100 1.0
O O17 1 0.25000000 0.25000000 0.11359100 1.0
O O18 1 0.25000000 0.25000000 0.38640900 1.0
O O19 1 0.00000000 0.00000000 0.13640900 1.0
O O20 1 0.50000000 0.50000000 0.86359100 1.0
O O21 1 0.25000000 0.75000000 0.61359100 1.0
O O22 1 0.25000000 0.75000000 0.88640900 1.0
O O23 1 0.00000000 0.50000000 0.63640900 1.0
O O24 1 0.00000000 0.00000000 0.86359100 1.0
O O25 1 0.75000000 0.25000000 0.61359100 1.0
O O26 1 0.75000000 0.25000000 0.88640900 1.0
O O27 1 0.50000000 0.00000000 0.63640900 1.0
O O28 1 0.00000000 0.50000000 0.36359100 1.0
O O29 1 0.75000000 0.75000000 0.11359100 1.0
O O30 1 0.75000000 0.75000000 0.38640900 1.0
O O31 1 0.50000000 0.50000000 0.13640900 1.0
F F32 1 0.87500000 0.12500000 0.37500000 1.0
F F33 1 0.12500000 0.87500000 0.37500000 1.0
F F34 1 0.62500000 0.12500000 0.12500000 1.0
F F35 1 0.37500000 0.87500000 0.12500000 1.0
F F36 1 0.87500000 0.62500000 0.87500000 1.0
F F37 1 0.12500000 0.37500000 0.87500000 1.0
F F38 1 0.62500000 0.62500000 0.62500000 1.0
F F39 1 0.37500000 0.37500000 0.62500000 1.0
F F40 1 0.37500000 0.12500000 0.87500000 1.0
F F41 1 0.62500000 0.87500000 0.87500000 1.0
F F42 1 0.12500000 0.12500000 0.62500000 1.0
F F43 1 0.87500000 0.87500000 0.62500000 1.0
F F44 1 0.37500000 0.62500000 0.37500000 1.0
F F45 1 0.62500000 0.37500000 0.37500000 1.0
F F46 1 0.12500000 0.62500000 0.12500000 1.0
F F47 1 0.87500000 0.37500000 0.12500000 1.0
|
[
[
3.7750111547015544,
0.9723952969788615,
-2.039409572022502
],
[
-0.41776595294323327,
3.875788106133591,
-2.0394095685471783
],
[
1.3325442636195086,
2.6637422553554777,
1.1117931150020186
],
[
-1.4759194949866723,
4.6085328493132005,
1.1117931173299076
],
[
0.45795846072665086,
0.6613358498351666,
1.1630219880866906
],
[
0.3862708450430692,
4.297473402169506,
2.2748151042526543
],
[
-0.5296460764102326,
2.974801702499173,
-0.051228871920727385
],
[
2.8992867410316707,
4.186847553277286,
1.0605642413436303
],
[
2.5537777091605323,
1.8180687761671697,
-0.46380822851024184
],
[
1.64277879303737,
4.242160477723396,
-1.4835130122018587
],
[
2.5537777091605327,
1.8180687761671697,
2.6873944564897587
],
[
-0.035843807841790525,
1.8180687761671692,
3.7070992430829817
]
] |
[
[
5.179243034004647,
0,
-2.039409573186447
],
[
-1.8219978322463242,
4.848183403112452,
-2.0394095673832338
],
[
0,
0,
6.30240537
]
] |
[
49,
49,
49,
49,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.379
| 1.3307
| 0
| 70
| 70
|
[
"In",
"O",
"F"
] |
mp-996977
|
mp-996977
|
AgAuO2
|
# generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40462644
_cell_length_b 6.40462644
_cell_length_c 6.40462644
_cell_angle_alpha 136.01088905
_cell_angle_beta 136.01088905
_cell_angle_gamma 63.96350104
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag2 Au2 O4'
_cell_volume 125.02440962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.75000000 0.25000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.75000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.59487100 0.62500000 0.46987100 1
O O5 1 0.37500000 0.40512900 0.53012900 1
O O6 1 0.87500000 0.84487100 0.46987100 1
O O7 1 0.15512900 0.12500000 0.53012900 1
|
# generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79730200
_cell_length_b 4.79730200
_cell_length_c 10.86502400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag4 Au4 O8'
_cell_volume 250.04881889
_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
Ag Ag0 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag2 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1.0
Au Au4 1 0.00000000 0.50000000 0.75000000 1.0
Au Au5 1 0.50000000 0.50000000 0.00000000 1.0
Au Au6 1 0.50000000 0.00000000 0.25000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.21987100 0.25000000 0.62500000 1.0
O O9 1 0.25000000 0.28012900 0.87500000 1.0
O O10 1 0.75000000 0.71987100 0.87500000 1.0
O O11 1 0.78012900 0.75000000 0.62500000 1.0
O O12 1 0.71987100 0.75000000 0.12500000 1.0
O O13 1 0.75000000 0.78012900 0.37500000 1.0
O O14 1 0.25000000 0.21987100 0.37500000 1.0
O O15 1 0.28012900 0.25000000 0.12500000 1.0
|
[
[
3.1546871416209585,
1.0971384258263859,
1.4056349374314592
],
[
0,
0,
0
],
[
0.5677580114434603,
3.2914152774791567,
1.405634937834429
],
[
1.8612225765322095,
2.1942768516527718,
-1.7966782823670555
],
[
2.55536313471645,
0.5485692129131932,
3.5100932380048024
],
[
1.0549284683312914,
3.7077617558654574,
-0.5905591228000393
],
[
3.5981279729992317,
1.7779303732664717,
-0.6988233631176005
],
[
0.23647073008186464,
2.7428460645659642,
3.4018289984446146
]
] |
[
[
4.448151706709708,
0,
-1.7966782827700265
],
[
-0.7257065536452889,
4.388553703305543,
-1.7966782819640867
],
[
0,
0,
6.40462644
]
] |
[
47,
47,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.437891
| 0
| 0.03425
| 98
| 98
|
[
"Ag",
"Au",
"O"
] |
mp-1079357
|
mp-1079357
|
TbAlCu
|
# generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02118922
_cell_length_b 7.02118922
_cell_length_c 4.05355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999262
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu
_chemical_formula_sum 'Tb3 Al3 Cu3'
_cell_volume 173.05644058
_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
Tb Tb0 1 0.41425100 0.41425100 0.50000000 1
Tb Tb1 1 0.58574900 0.00000000 0.50000000 1
Tb Tb2 1 0.00000000 0.58574900 0.50000000 1
Al Al3 1 0.76610900 0.76610900 0.00000000 1
Al Al4 1 0.23389100 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23389100 0.00000000 1
Cu Cu6 1 0.66666700 0.33333300 0.00000000 1
Cu Cu7 1 0.33333300 0.66666700 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02118922
_cell_length_b 7.02118922
_cell_length_c 4.05355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu
_chemical_formula_sum 'Tb3 Al3 Cu3'
_cell_volume 173.05642788
_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
Tb Tb0 1 0.41425100 0.41425100 0.50000000 1.0
Tb Tb1 1 0.58574900 0.00000000 0.50000000 1.0
Tb Tb2 1 0.00000000 0.58574900 0.50000000 1.0
Al Al3 1 0.76610900 0.76610900 0.00000000 1.0
Al Al4 1 0.23389100 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.23389100 0.00000000 1.0
Cu Cu6 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu7 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0267760000000012,
3.561663594648572,
-2.0563277409740137
],
[
2.026776000000001,
2.5188650868320153,
1.4542670033439535
],
[
2.026776000000002,
6.080528681480585,
0.6020591712215019
],
[
5.444917407511195e-16,
1.4221809338401754,
6.200092552888059
],
[
4.053552000000002,
4.65834774764041,
2.689497526052643
],
[
2.3279721782844128e-15,
6.080528681480586,
-1.8684024253492593
],
[
4.053552000000001,
2.026842893826863,
3.5105943489319067
],
[
1.5519814521896082e-15,
4.053685787653723,
-5.221361856770392e-7
],
[
2.026776,
0,
1.241042370494338e-16
]
] |
[
[
4.053552,
0,
2.482084740988676e-16
],
[
2.3279721782844128e-15,
6.080528681480586,
-3.5105953932042797
],
[
0,
0,
7.021189220000001
]
] |
[
65,
65,
65,
13,
13,
13,
29,
29,
29
] |
[
1,
1,
1
] | -0.446457
| 0
| 0
| 189
| 189
|
[
"Al",
"Cu",
"Tb"
] |
mp-1187470
|
mp-1187470
|
TiCrTc2
|
# generated using pymatgen
data_TiCrTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29921489
_cell_length_b 4.29921489
_cell_length_c 4.29921489
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrTc2
_chemical_formula_sum 'Ti1 Cr1 Tc2'
_cell_volume 56.18914980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiCrTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08000800
_cell_length_b 6.08000800
_cell_length_c 6.08000800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrTc2
_chemical_formula_sum 'Ti4 Cr4 Tc8'
_cell_volume 224.75659975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.4821528740455463,
1.7551471291792853,
4.29921489
],
[
3.7232293110683203,
2.632720693768928,
6.448822335
],
[
1.2410764370227734,
0.8775735645896419,
2.1496074450000004
]
] |
[
[
3.7232293110683212,
0,
2.1496074449999996
],
[
1.2410764370227731,
3.5102942583585706,
2.1496074449999996
],
[
0,
0,
4.29921489
]
] |
[
22,
24,
43,
43
] |
[
1,
1,
1
] | -0.259001
| 0
| 0
| 225
| 225
|
[
"Cr",
"Tc",
"Ti"
] |
mp-1185922
|
mp-1185922
|
MgIn5
|
# generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02172180
_cell_length_b 6.02172180
_cell_length_c 5.07719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg1 In5'
_cell_volume 159.43950813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
In In1 1 0.33333300 0.66666700 0.50000000 1
In In2 1 0.00000000 0.67236700 0.00000000 1
In In3 1 0.67236700 0.00000000 0.00000000 1
In In4 1 0.32763300 0.32763300 0.00000000 1
In In5 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02172180
_cell_length_b 6.02172180
_cell_length_c 5.07719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg1 In5'
_cell_volume 159.43950446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
In In1 1 0.33333333 0.66666667 0.50000000 1.0
In In2 1 0.00000000 0.67236700 0.00000000 1.0
In In3 1 0.67236700 0.00000000 0.00000000 1.0
In In4 1 0.32763300 0.32763300 0.00000000 1.0
In In5 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.538598,
0,
1.5544429575109363e-16
],
[
2.5385980000000012,
3.476642777886223,
-1.3106634351947998e-7
],
[
5.077196,
2.04848011095873e-16,
4.0488070215006005
],
[
6.541470866221609e-16,
1.7085943548707943,
0.9864573248372113
],
[
1.3424377708926833e-15,
3.506369811958538,
3.997318157062674
],
[
2.5385980000000004,
1.7383213889431115,
3.010860834466829
]
] |
[
[
5.077196,
0,
3.1088859150218726e-16
],
[
1.9965848575148445e-15,
5.214964166829334,
-3.010861096599515
],
[
0,
0,
6.0217218
]
] |
[
12,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | 0.031145
| 0
| 0.062748
| 189
| 189
|
[
"In",
"Mg"
] |
mp-1218980
|
mp-1218980
|
SmGaSi
|
# generated using pymatgen
data_SmGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72374305
_cell_length_b 7.72374305
_cell_length_c 7.72374305
_cell_angle_alpha 148.68065928
_cell_angle_beta 148.68065928
_cell_angle_gamma 44.88157234
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaSi
_chemical_formula_sum 'Sm2 Ga2 Si2'
_cell_volume 124.11475809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62493000 0.12493000 0.50000000 1
Sm Sm1 1 0.87493000 0.87493000 0.00000000 1
Ga Ga2 1 0.45830000 0.45830000 0.00000000 1
Ga Ga3 1 0.20830000 0.70830000 0.50000000 1
Si Si4 1 0.04177000 0.54177000 0.50000000 1
Si Si5 1 0.29177000 0.29177000 0.00000000 1
|
# generated using pymatgen
data_SmGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16962800
_cell_length_b 4.16962800
_cell_length_c 14.27771801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaSi
_chemical_formula_sum 'Sm4 Ga4 Si4'
_cell_volume 248.22951645
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.12493000 1.0
Sm Sm1 1 0.50000000 0.00000000 0.37493000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.62493000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.87493000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.45830000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.20830000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.95830000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.70830000 1.0
Si Si8 1 0.00000000 0.00000000 0.04177000 1.0
Si Si9 1 0.00000000 0.50000000 0.29177000 1.0
Si Si10 1 0.50000000 0.50000000 0.54177000 1.0
Si Si11 1 0.50000000 0.00000000 0.79177000 1.0
|
[
[
2.469590482396124,
0.5000252995615135,
1.0859038976381081
],
[
3.2366782835295695,
3.5018581233118944,
3.822297946160475
],
[
1.695415241609731,
1.834319977499733,
6.047970224521214
],
[
0.6128246207382334,
2.8349309187498606,
2.186098699706016
],
[
-0.003229274494732963,
2.1684039585643253,
-0.01151963214979524
],
[
1.0793613463767644,
1.1677930173141986,
3.850351892665404
]
] |
[
[
4.014859663747938,
0,
-1.1254774770320333
],
[
-0.3155028197380519,
4.00244376500051,
-1.1254774762928312
],
[
0,
0,
7.72374305
]
] |
[
62,
62,
31,
31,
14,
14
] |
[
1,
1,
1
] | -0.661747
| 0
| 0
| 109
| 109
|
[
"Ga",
"Si",
"Sm"
] |
mp-684969
|
mp-684969
|
Sc2S3
|
# generated using pymatgen
data_Sc2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40635891
_cell_length_b 6.40635891
_cell_length_c 6.37877389
_cell_angle_alpha 80.41033446
_cell_angle_beta 80.41033446
_cell_angle_gamma 119.98152293
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2S3
_chemical_formula_sum 'Sc4 S6'
_cell_volume 213.81331665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66616600 0.33383400 0.50000000 1
Sc Sc1 1 0.33383400 0.66616600 0.50000000 1
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.90849200 0.58498400 0.74329200 1
S S5 1 0.58498400 0.90849200 0.74329200 1
S S6 1 0.26139400 0.26139400 0.74563600 1
S S7 1 0.09150800 0.41501600 0.25670800 1
S S8 1 0.73860600 0.73860700 0.25436400 1
S S9 1 0.41501600 0.09150800 0.25670800 1
|
# generated using pymatgen
data_Sc2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40814800
_cell_length_b 11.09510600
_cell_length_c 6.37877389
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.45635937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2S3
_chemical_formula_sum 'Sc8 S12'
_cell_volume 427.62663330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.83383400 0.50000000 1.0
Sc Sc1 1 0.50000000 0.16616600 0.50000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.33383400 0.50000000 1.0
Sc Sc5 1 0.00000000 0.66616600 0.50000000 1.0
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1.0
S S8 1 0.25326200 0.83824600 0.74329200 1.0
S S9 1 0.25326200 0.16175400 0.74329200 1.0
S S10 1 0.73860600 0.00000000 0.74563600 1.0
S S11 1 0.74673800 0.16175400 0.25670800 1.0
S S12 1 0.26139400 0.00000000 0.25436400 1.0
S S13 1 0.74673800 0.83824600 0.25670800 1.0
S S14 1 0.75326200 0.33824600 0.74329200 1.0
S S15 1 0.75326200 0.66175400 0.74329200 1.0
S S16 1 0.23860600 0.50000000 0.74563600 1.0
S S17 1 0.24673800 0.66175400 0.25670800 1.0
S S18 1 0.76139400 0.50000000 0.25436400 1.0
S S19 1 0.24673800 0.33824600 0.25670800 1.0
|
[
[
2.602923856658508,
1.771448093793248,
2.6676427816948407
],
[
2.0634670552676244,
3.5349260136770755,
-0.5253196673917465
],
[
3.144818774498271,
0,
-0.5313228401825245
],
[
-0.8116233185352049,
2.6531870537351616,
1.6024843973340717
],
[
0.6650269651878081,
3.1041439508844193,
3.6745741763212783
],
[
0.13989369212243402,
4.820798425643929,
0.5663905046342194
],
[
1.1755504340625733,
1.3870543534480977,
0.5674608072731094
],
[
4.001363946738325,
2.202230156585904,
-1.532251062018184
],
[
3.4908388546169222,
3.919325060396333,
1.5748591056398695
],
[
4.526497219803699,
0.4855756818263944,
1.5759326096688746
]
] |
[
[
6.289637548996542,
0,
-1.062645680365049
],
[
-1.6232466370704097,
5.306374107470323,
-3.2013901153318574
],
[
0,
0,
6.406358910000001
]
] |
[
21,
21,
21,
21,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.210601
| 1.2967
| 0.00404
| 12
| 12
|
[
"Sc",
"S"
] |
mp-753192
|
mp-753192
|
Yb4Sb2O
|
# generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73644336
_cell_length_b 8.73644336
_cell_length_c 8.73644336
_cell_angle_alpha 149.14576672
_cell_angle_beta 149.14576672
_cell_angle_gamma 44.19678906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Sb2O
_chemical_formula_sum 'Yb4 Sb2 O1'
_cell_volume 174.87649373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Yb Yb1 1 0.66311900 0.66311900 0.00000000 1
Yb Yb2 1 0.33688100 0.33688100 0.00000000 1
Yb Yb3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.13933200 0.13933200 0.00000000 1
Sb Sb5 1 0.86066800 0.86066800 0.00000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64800400
_cell_length_b 4.64800400
_cell_length_c 16.18931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Sb2O
_chemical_formula_sum 'Yb8 Sb4 O2'
_cell_volume 349.75298770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.83688100 1.0
Yb Yb2 1 0.00000000 0.00000000 0.66311900 1.0
Yb Yb3 1 0.00000000 0.50000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.33688100 1.0
Yb Yb6 1 0.50000000 0.50000000 0.16311900 1.0
Yb Yb7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86066800 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63933200 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36066800 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13933200 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8990690522447797,
4.467524404433461,
6.881803521967823
],
[
2.744872591969631,
2.9625003155435117,
1.2103639223451264
],
[
1.3944637744587645,
1.5050240888899484,
5.053226319987376
],
[
4.309935497397814,
2.23376220221673,
6.88180352153093
],
[
0.5767420146072012,
0.6224691103185229,
2.0899846818801926
],
[
3.562594351821194,
3.845055294114937,
4.17360556045231
],
[
2.069668183214197,
2.23376220221673,
-1.236426558833749
]
] |
[
[
4.480534628367232,
0,
-1.2364265592706434
],
[
-0.3411982619388361,
4.467524404433461,
-1.2364265583968554
],
[
0,
0,
8.73644336
]
] |
[
70,
70,
70,
70,
51,
51,
8
] |
[
1,
1,
1
] | -1.868424
| 0.6568
| 0
| 139
| 139
|
[
"Yb",
"Sb",
"O"
] |
mp-1100342
|
mp-1100342
|
Ca2Sn3S8
|
# generated using pymatgen
data_Ca2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93814588
_cell_length_b 7.93814588
_cell_length_c 6.53273268
_cell_angle_alpha 73.07089233
_cell_angle_beta 73.07089233
_cell_angle_gamma 57.18172086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sn3S8
_chemical_formula_sum 'Ca2 Sn3 S8'
_cell_volume 326.37477133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27067300 0.27067300 0.65870000 1
Ca Ca1 1 0.72932700 0.72932700 0.34130000 1
Sn Sn2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.26061000 0.73939000 0.00000000 1
Sn Sn4 1 0.73939000 0.26061000 0.00000000 1
S S5 1 0.11486500 0.65889700 0.40181400 1
S S6 1 0.65889700 0.11486500 0.40181400 1
S S7 1 0.88513500 0.34110300 0.59818600 1
S S8 1 0.34110300 0.88513500 0.59818600 1
S S9 1 0.89131700 0.89131700 0.91383900 1
S S10 1 0.10868300 0.10868300 0.08616100 1
S S11 1 0.38071400 0.38071400 0.95763000 1
S S12 1 0.61928600 0.61928600 0.04237000 1
|
# generated using pymatgen
data_Ca2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.94032600
_cell_length_b 7.59762800
_cell_length_c 6.53273268
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.36756183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sn3S8
_chemical_formula_sum 'Ca4 Sn6 S16'
_cell_volume 652.74954231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22932700 0.50000000 0.65870000 1.0
Ca Ca1 1 0.27067300 0.00000000 0.34130000 1.0
Ca Ca2 1 0.72932700 0.00000000 0.65870000 1.0
Ca Ca3 1 0.77067300 0.50000000 0.34130000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.73939000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.26061000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.23939000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.76061000 0.00000000 1.0
S S10 1 0.11311900 0.77201600 0.40181400 1.0
S S11 1 0.11311900 0.22798400 0.40181400 1.0
S S12 1 0.38688100 0.72798400 0.59818600 1.0
S S13 1 0.38688100 0.27201600 0.59818600 1.0
S S14 1 0.10868300 0.00000000 0.91383900 1.0
S S15 1 0.39131700 0.50000000 0.08616100 1.0
S S16 1 0.11928600 0.50000000 0.95763000 1.0
S S17 1 0.38071400 0.00000000 0.04237000 1.0
S S18 1 0.61311900 0.27201600 0.40181400 1.0
S S19 1 0.61311900 0.72798400 0.40181400 1.0
S S20 1 0.88688100 0.22798400 0.59818600 1.0
S S21 1 0.88688100 0.77201600 0.59818600 1.0
S S22 1 0.60868300 0.50000000 0.91383900 1.0
S S23 1 0.89131700 0.00000000 0.08616100 1.0
S S24 1 0.61928600 0.00000000 0.95763000 1.0
S S25 1 0.88071400 0.50000000 0.04237000 1.0
|
[
[
1.8334553707265746,
1.7806858837661423,
2.663915167182038
],
[
3.3095102021111704,
4.798048913447255,
-0.2638827779095335
],
[
3.124820891655198,
0,
-0.9511274689336896
],
[
-0.8182653232613736,
4.864250721711615,
-2.68831745539924
],
[
5.961230896099118,
1.714484075501784,
5.088349844671746
],
[
3.009262584739514,
4.334708621679517,
2.608677067233553
],
[
3.611329856875371,
0.7556663724819169,
4.586700467463145
],
[
2.133702988098231,
2.2440261755338815,
-0.20864467796104527
],
[
1.531635715962373,
5.823068424731482,
-2.186668078190641
],
[
-0.4479239341980444,
5.863738163247856,
2.8080601371867098
],
[
5.59088950703579,
0.7149966339655439,
-0.4080277479142038
],
[
-0.15652980443502415,
2.504616439586302,
4.579505746305613
],
[
5.299495377272767,
4.074118357627097,
-2.179473357033107
]
] |
[
[
6.249641783310396,
0,
-1.9022549378673792
],
[
-1.1066762104726515,
6.578734797213399,
-3.635858552860115
],
[
0,
0,
7.93814588
]
] |
[
20,
20,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.174085
| 1.1234
| 0.057645
| 12
| 12
|
[
"Ca",
"S",
"Sn"
] |
mp-7940
|
mp-7940
|
KNbSe2
|
# generated using pymatgen
data_KNbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63703191
_cell_length_b 3.63703191
_cell_length_c 16.36843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999832
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbSe2
_chemical_formula_sum 'K2 Nb2 Se4'
_cell_volume 187.51324083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.25000000 1
Nb Nb3 1 0.00000000 0.00000000 0.75000000 1
Se Se4 1 0.33333300 0.66666700 0.15044100 1
Se Se5 1 0.33333300 0.66666700 0.34955900 1
Se Se6 1 0.66666700 0.33333300 0.65044100 1
Se Se7 1 0.66666700 0.33333300 0.84955900 1
|
# generated using pymatgen
data_KNbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63703191
_cell_length_b 3.63703191
_cell_length_c 16.36843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbSe2
_chemical_formula_sum 'K2 Nb2 Se4'
_cell_volume 187.51323788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.25000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.75000000 1.0
Se Se4 1 0.33333333 0.66666667 0.15044100 1.0
Se Se5 1 0.33333333 0.66666667 0.34955900 1.0
Se Se6 1 0.66666667 0.33333333 0.65044100 1.0
Se Se7 1 0.66666667 0.33333333 0.84955900 1.0
|
[
[
0,
0,
0
],
[
0,
0,
8.184216
],
[
0,
0,
12.276323999999999
],
[
0,
0,
4.092108
],
[
1.8185160011779233,
1.049920667257934,
13.905948721487999
],
[
1.8185160011779233,
1.049920667257934,
10.646699278512
],
[
-1.3459722234379984e-16,
2.0998413345158684,
5.721732721487999
],
[
-1.3459722234379984e-16,
2.0998413345158684,
2.462483278512001
]
] |
[
[
3.6370320023558453,
0,
1.030287314066878e-15
],
[
-1.8185160011779222,
3.1497620017738024,
2.2270397434891427e-16
],
[
0,
0,
16.368432
]
] |
[
19,
19,
41,
41,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.219905
| 0.6861
| 0.029043
| 194
| 194
|
[
"K",
"Nb",
"Se"
] |
mp-1228156
|
mp-1228156
|
Ba2(AlAg)5
|
# generated using pymatgen
data_Ba2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09832433
_cell_length_b 7.09832433
_cell_length_c 5.57813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.29349848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2(AlAg)5
_chemical_formula_sum 'Ba2 Al5 Ag5'
_cell_volume 273.52978734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83249500 0.83249500 0.00000000 1
Ba Ba1 1 0.17555600 0.17555600 0.50000000 1
Al Al2 1 0.29044000 0.70090600 0.25011300 1
Al Al3 1 0.29044000 0.70090600 0.74988700 1
Al Al4 1 0.70090600 0.29044000 0.25011300 1
Al Al5 1 0.70090600 0.29044000 0.74988700 1
Al Al6 1 0.57704700 0.57704700 0.50000000 1
Ag Ag7 1 0.42018900 0.02405800 0.00000000 1
Ag Ag8 1 0.96370500 0.58237900 0.50000000 1
Ag Ag9 1 0.58237900 0.96370500 0.50000000 1
Ag Ag10 1 0.02405800 0.42018900 0.00000000 1
Ag Ag11 1 0.44187800 0.44187800 0.00000000 1
|
# generated using pymatgen
data_Ba2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80913600
_cell_length_b 11.13301200
_cell_length_c 5.57813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2(AlAg)5
_chemical_formula_sum 'Ba4 Al10 Ag10'
_cell_volume 547.05957445
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83249500 0.00000000 0.00000000 1.0
Ba Ba1 1 0.17555600 0.00000000 0.50000000 1.0
Ba Ba2 1 0.33249500 0.50000000 0.00000000 1.0
Ba Ba3 1 0.67555600 0.50000000 0.50000000 1.0
Al Al4 1 0.49567300 0.79476700 0.25011300 1.0
Al Al5 1 0.49567300 0.79476700 0.74988700 1.0
Al Al6 1 0.49567300 0.20523300 0.25011300 1.0
Al Al7 1 0.49567300 0.20523300 0.74988700 1.0
Al Al8 1 0.57704700 0.00000000 0.50000000 1.0
Al Al9 1 0.99567300 0.29476700 0.25011300 1.0
Al Al10 1 0.99567300 0.29476700 0.74988700 1.0
Al Al11 1 0.99567300 0.70523300 0.25011300 1.0
Al Al12 1 0.99567300 0.70523300 0.74988700 1.0
Al Al13 1 0.07704700 0.50000000 0.50000000 1.0
Ag Ag14 1 0.22212350 0.19806550 0.00000000 1.0
Ag Ag15 1 0.77304200 0.19066300 0.50000000 1.0
Ag Ag16 1 0.77304200 0.80933700 0.50000000 1.0
Ag Ag17 1 0.22212350 0.80193450 0.00000000 1.0
Ag Ag18 1 0.44187800 0.00000000 0.00000000 1.0
Ag Ag19 1 0.72212350 0.69806550 0.00000000 1.0
Ag Ag20 1 0.27304200 0.69066300 0.50000000 1.0
Ag Ag21 1 0.27304200 0.30933700 0.50000000 1.0
Ag Ag22 1 0.72212350 0.30193450 0.00000000 1.0
Ag Ag23 1 0.94187800 0.50000000 0.00000000 1.0
|
[
[
-3.521459088674398e-16,
5.750979124962683,
4.550534683857945
],
[
2.789065,
1.2127627087993906,
0.9596137718056751
],
[
4.18296717131,
4.841945927075952,
0.9176299195294353
],
[
1.3951628286899993,
4.841945927075952,
0.9176299195294351
],
[
4.18296717131,
2.0063956865256385,
4.501206658112278
],
[
1.3951628286899993,
2.0063956865256385,
4.501206658112277
],
[
2.7890649999999995,
3.9863125317537538,
3.1542200105900644
],
[
-1.0176549139073315e-17,
0.1661956597797611,
2.9433707247123375
],
[
2.789064999999999,
4.023146651711593,
5.890141095507066
],
[
2.789064999999999,
6.657394143655112,
2.5609713630156015
],
[
5.57813,
2.902717935289635,
-0.5150541802287781
],
[
5.57813,
3.0525482480738746,
2.4153672575015843
]
] |
[
[
5.57813,
0,
3.415619524863913e-16
],
[
-4.230006292739774e-16,
6.908124523225585,
-1.6321837719690866
],
[
0,
0,
7.09832433
]
] |
[
56,
56,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.279563
| 0
| 0
| 38
| 38
|
[
"Ag",
"Al",
"Ba"
] |
mp-2363
|
mp-2363
|
HfMo2
|
# generated using pymatgen
data_HfMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36340069
_cell_length_b 5.36340069
_cell_length_c 5.36340069
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMo2
_chemical_formula_sum 'Hf2 Mo4'
_cell_volume 109.09522276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.12500000 0.12500000 0.12500000 1
Mo Mo3 1 0.62500000 0.12500000 0.12500000 1
Mo Mo4 1 0.12500000 0.62500000 0.12500000 1
Mo Mo5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_HfMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58499400
_cell_length_b 7.58499400
_cell_length_c 7.58499400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMo2
_chemical_formula_sum 'Hf8 Mo16'
_cell_volume 436.38089040
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf5 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf7 1 0.75000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.12500000 0.12500000 0.62500000 1.0
Mo Mo9 1 0.37500000 0.12500000 0.87500000 1.0
Mo Mo10 1 0.37500000 0.37500000 0.62500000 1.0
Mo Mo11 1 0.12500000 0.37500000 0.87500000 1.0
Mo Mo12 1 0.12500000 0.62500000 0.12500000 1.0
Mo Mo13 1 0.37500000 0.62500000 0.37500000 1.0
Mo Mo14 1 0.37500000 0.87500000 0.12500000 1.0
Mo Mo15 1 0.12500000 0.87500000 0.37500000 1.0
Mo Mo16 1 0.62500000 0.12500000 0.12500000 1.0
Mo Mo17 1 0.87500000 0.12500000 0.37500000 1.0
Mo Mo18 1 0.87500000 0.37500000 0.12500000 1.0
Mo Mo19 1 0.62500000 0.37500000 0.37500000 1.0
Mo Mo20 1 0.62500000 0.62500000 0.62500000 1.0
Mo Mo21 1 0.87500000 0.62500000 0.87500000 1.0
Mo Mo22 1 0.87500000 0.87500000 0.62500000 1.0
Mo Mo23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
3.0965608321433247,
2.1895991627652034,
5.363400690000001
],
[
1.5482804160716626,
1.0947995813826021,
2.6817003450000003
],
[
3.0965608321433247,
3.831798534839106,
8.045101035
],
[
5.418981456250818,
3.8317985348391064,
6.704250862500001
],
[
5.418981456250818,
3.831798534839106,
9.3859512075
],
[
4.644841248214987,
1.6421993720739025,
8.045101035
]
] |
[
[
4.644841248214987,
0,
2.6817003450000008
],
[
1.5482804160716623,
4.379198325530407,
2.6817003450000003
],
[
0,
0,
5.36340069
]
] |
[
72,
72,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.170898
| 0
| 0
| 227
| 227
|
[
"Hf",
"Mo"
] |
mp-1217818
|
mp-1217818
|
TaVB4
|
# generated using pymatgen
data_TaVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06103605
_cell_length_b 3.06103605
_cell_length_c 6.32996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVB4
_chemical_formula_sum 'Ta1 V1 B4'
_cell_volume 51.36514069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66666700 0.33333300 0.73677000 1
B B3 1 0.66666700 0.33333300 0.26323000 1
B B4 1 0.33333300 0.66666700 0.73677000 1
B B5 1 0.33333300 0.66666700 0.26323000 1
|
# generated using pymatgen
data_TaVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06103605
_cell_length_b 3.06103605
_cell_length_c 6.32996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVB4
_chemical_formula_sum 'Ta1 V1 B4'
_cell_volume 51.36514117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.73677000 1.0
B B3 1 0.66666667 0.33333333 0.26323000 1.0
B B4 1 0.33333333 0.66666667 0.73677000 1.0
B B5 1 0.33333333 0.66666667 0.26323000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.16498
],
[
8.687162134742035e-17,
1.767289997795513,
1.6662353708000008
],
[
8.687162134742035e-17,
1.767289997795513,
4.6637246292
],
[
1.5305179981648245,
0.8836449988977564,
1.666235370800001
],
[
1.5305179981648245,
0.8836449988977564,
4.6637246292
]
] |
[
[
3.0610359963296494,
0,
8.671209252153134e-16
],
[
-1.5305179981648243,
2.6509349966932687,
1.8743440003535785e-16
],
[
0,
0,
6.32996
]
] |
[
73,
23,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.69354
| 0
| 0.000489
| 191
| 191
|
[
"B",
"Ta",
"V"
] |
mp-16770
|
mp-16770
|
Ca2Ag7
|
# generated using pymatgen
data_Ca2Ag7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56795967
_cell_length_b 5.56795967
_cell_length_c 14.26040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89119686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ag7
_chemical_formula_sum 'Ca4 Ag14'
_cell_volume 383.29192317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32108700 0.32108700 0.11480500 1
Ca Ca1 1 0.67891300 0.67891300 0.61480500 1
Ca Ca2 1 0.32108700 0.32108700 0.38519500 1
Ca Ca3 1 0.67891300 0.67891300 0.88519500 1
Ag Ag4 1 0.82864400 0.82864400 0.25000000 1
Ag Ag5 1 0.17135600 0.17135600 0.75000000 1
Ag Ag6 1 0.82717700 0.32930400 0.25000000 1
Ag Ag7 1 0.17282300 0.67069600 0.75000000 1
Ag Ag8 1 0.32930400 0.82717700 0.25000000 1
Ag Ag9 1 0.67069600 0.17282300 0.75000000 1
Ag Ag10 1 0.99367200 0.66358100 0.07645800 1
Ag Ag11 1 0.00632800 0.33641900 0.57645800 1
Ag Ag12 1 0.66358100 0.99367200 0.42354200 1
Ag Ag13 1 0.33641900 0.00632800 0.92354200 1
Ag Ag14 1 0.00632800 0.33641900 0.92354200 1
Ag Ag15 1 0.99367200 0.66358100 0.42354200 1
Ag Ag16 1 0.33641900 0.00632800 0.57645800 1
Ag Ag17 1 0.66358100 0.99367200 0.07645800 1
|
# generated using pymatgen
data_Ca2Ag7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57711400
_cell_length_b 9.63869799
_cell_length_c 14.26040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ag7
_chemical_formula_sum 'Ca8 Ag28'
_cell_volume 766.58384535
_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 0.32108700 0.00000000 0.11480500 1.0
Ca Ca1 1 0.67891300 0.00000000 0.61480500 1.0
Ca Ca2 1 0.32108700 0.00000000 0.38519500 1.0
Ca Ca3 1 0.67891300 0.00000000 0.88519500 1.0
Ca Ca4 1 0.82108700 0.50000000 0.11480500 1.0
Ca Ca5 1 0.17891300 0.50000000 0.61480500 1.0
Ca Ca6 1 0.82108700 0.50000000 0.38519500 1.0
Ca Ca7 1 0.17891300 0.50000000 0.88519500 1.0
Ag Ag8 1 0.82864400 0.00000000 0.25000000 1.0
Ag Ag9 1 0.17135600 0.00000000 0.75000000 1.0
Ag Ag10 1 0.57824050 0.24893650 0.25000000 1.0
Ag Ag11 1 0.42175950 0.75106350 0.75000000 1.0
Ag Ag12 1 0.57824050 0.75106350 0.25000000 1.0
Ag Ag13 1 0.42175950 0.24893650 0.75000000 1.0
Ag Ag14 1 0.82862650 0.16504550 0.07645800 1.0
Ag Ag15 1 0.17137350 0.83495450 0.57645800 1.0
Ag Ag16 1 0.82862650 0.83495450 0.42354200 1.0
Ag Ag17 1 0.17137350 0.16504550 0.92354200 1.0
Ag Ag18 1 0.17137350 0.83495450 0.92354200 1.0
Ag Ag19 1 0.82862650 0.16504550 0.42354200 1.0
Ag Ag20 1 0.17137350 0.16504550 0.57645800 1.0
Ag Ag21 1 0.82862650 0.83495450 0.07645800 1.0
Ag Ag22 1 0.32864400 0.50000000 0.25000000 1.0
Ag Ag23 1 0.67135600 0.50000000 0.75000000 1.0
Ag Ag24 1 0.07824050 0.74893650 0.25000000 1.0
Ag Ag25 1 0.92175950 0.25106350 0.75000000 1.0
Ag Ag26 1 0.07824050 0.25106350 0.25000000 1.0
Ag Ag27 1 0.92175950 0.74893650 0.75000000 1.0
Ag Ag28 1 0.32862650 0.66504550 0.07645800 1.0
Ag Ag29 1 0.67137350 0.33495450 0.57645800 1.0
Ag Ag30 1 0.32862650 0.33495450 0.42354200 1.0
Ag Ag31 1 0.67137350 0.66504550 0.92354200 1.0
Ag Ag32 1 0.67137350 0.33495450 0.92354200 1.0
Ag Ag33 1 0.32862650 0.66504550 0.42354200 1.0
Ag Ag34 1 0.67137350 0.66504550 0.57645800 1.0
Ag Ag35 1 0.32862650 0.33495450 0.07645800 1.0
|
[
[
0.8968414847550769,
1.5499744537548459,
12.623236548389999
],
[
1.896300201937555,
3.2772980728651855,
5.493035548389999
],
[
0.8968414847550769,
1.5499744537548459,
8.76736645161
],
[
1.896300201937555,
3.2772980728651855,
1.637165451610001
],
[
2.314520099827729,
4.000090415548529,
10.6953015
],
[
0.47862158686490275,
0.8271821110715021,
3.5651005
],
[
-0.46171422380855903,
3.9930088067519782,
10.6953015
],
[
3.25485591050119,
0.8342637198680535,
3.5651005000000002
],
[
3.691929514776541,
1.5896401521060826,
10.6953015
],
[
-0.898787828083908,
3.237632374513948,
3.5651005000000002
],
[
0.9375333106692708,
4.796725546071579,
13.170080183884
],
[
1.8556083760233608,
0.03054698054845144,
6.039879183884
],
[
3.6914091290271536,
3.2032863304870474,
8.220522816116
],
[
-0.8982674423345214,
1.6239861961329847,
1.0903218161160004
],
[
1.8556083760233608,
0.03054698054845144,
1.0903218161160004
],
[
0.9375333106692708,
4.796725546071579,
8.220522816116
],
[
-0.8982674423345214,
1.6239861961329847,
6.039879183884
],
[
3.6914091290271536,
3.2032863304870474,
13.170080183884
]
] |
[
[
5.56795967,
0,
3.4093919938235265e-16
],
[
-2.774817983307367,
4.827272526620031,
3.4093919938235265e-16
],
[
0,
0,
14.260402
]
] |
[
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.234135
| 0
| 0
| 63
| 63
|
[
"Ag",
"Ca"
] |
mp-1104800
|
mp-1104800
|
Sm3Pt4
|
# generated using pymatgen
data_Sm3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05132631
_cell_length_b 8.05132631
_cell_length_c 8.05132689
_cell_angle_alpha 114.44446938
_cell_angle_beta 114.44446938
_cell_angle_gamma 114.44446798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Pt4
_chemical_formula_sum 'Sm6 Pt8'
_cell_volume 306.36160849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97329400 0.59669300 0.71870100 1
Sm Sm1 1 0.71870100 0.97329400 0.59669300 1
Sm Sm2 1 0.59669300 0.71870100 0.97329400 1
Sm Sm3 1 0.02670600 0.40330700 0.28129900 1
Sm Sm4 1 0.28129900 0.02670600 0.40330700 1
Sm Sm5 1 0.40330700 0.28129900 0.02670600 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1
Pt Pt8 1 0.94036200 0.77706900 0.44837400 1
Pt Pt9 1 0.44837400 0.94036200 0.77706900 1
Pt Pt10 1 0.77706900 0.44837400 0.94036200 1
Pt Pt11 1 0.05963800 0.22293100 0.55162600 1
Pt Pt12 1 0.55162600 0.05963800 0.22293100 1
Pt Pt13 1 0.22293100 0.55162600 0.05963800 1
|
# generated using pymatgen
data_Sm3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53873629
_cell_length_b 13.53873629
_cell_length_c 5.78986849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Pt4
_chemical_formula_sum 'Sm18 Pt24'
_cell_volume 919.08481187
_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
Sm Sm0 1 0.54373133 0.71086167 0.42956267 1.0
Sm Sm1 1 0.62247167 0.49953633 0.09622933 1.0
Sm Sm2 1 0.83379700 0.78960200 0.76289600 1.0
Sm Sm3 1 0.12293533 0.62247167 0.90377067 1.0
Sm Sm4 1 0.04419500 0.83379700 0.23710400 1.0
Sm Sm5 1 0.83286967 0.54373133 0.57043733 1.0
Sm Sm6 1 0.21039800 0.04419500 0.76289600 1.0
Sm Sm7 1 0.28913833 0.83286967 0.42956267 1.0
Sm Sm8 1 0.50046367 0.12293533 0.09622933 1.0
Sm Sm9 1 0.78960200 0.95580500 0.23710400 1.0
Sm Sm10 1 0.71086167 0.16713033 0.57043733 1.0
Sm Sm11 1 0.49953633 0.87706467 0.90377067 1.0
Sm Sm12 1 0.87706467 0.37752833 0.09622933 1.0
Sm Sm13 1 0.95580500 0.16620300 0.76289600 1.0
Sm Sm14 1 0.16713033 0.45626867 0.42956267 1.0
Sm Sm15 1 0.45626867 0.28913833 0.57043733 1.0
Sm Sm16 1 0.37752833 0.50046367 0.90377067 1.0
Sm Sm17 1 0.16620300 0.21039800 0.23710400 1.0
Pt Pt18 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt19 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt20 1 0.88509367 0.60689433 0.05526833 1.0
Pt Pt21 1 0.05977233 0.61153267 0.38860167 1.0
Pt Pt22 1 0.05513400 0.78157300 0.72193500 1.0
Pt Pt23 1 0.78157300 0.72643900 0.27806500 1.0
Pt Pt24 1 0.60689433 0.72180067 0.94473167 1.0
Pt Pt25 1 0.61153267 0.55176033 0.61139833 1.0
Pt Pt26 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt27 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt28 1 0.55176033 0.94022767 0.38860167 1.0
Pt Pt29 1 0.72643900 0.94486600 0.72193500 1.0
Pt Pt30 1 0.72180067 0.11490633 0.05526833 1.0
Pt Pt31 1 0.44823967 0.05977233 0.61139833 1.0
Pt Pt32 1 0.27356100 0.05513400 0.27806500 1.0
Pt Pt33 1 0.27819933 0.88509367 0.94473167 1.0
Pt Pt34 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt35 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt36 1 0.21842700 0.27356100 0.72193500 1.0
Pt Pt37 1 0.39310567 0.27819933 0.05526833 1.0
Pt Pt38 1 0.38846733 0.44823967 0.38860167 1.0
Pt Pt39 1 0.11490633 0.39310567 0.94473167 1.0
Pt Pt40 1 0.94022767 0.38846733 0.61139833 1.0
Pt Pt41 1 0.94486600 0.21842700 0.27806500 1.0
|
[
[
-0.8864249072716606,
5.943451206643751,
-1.2658256815252458
],
[
1.2085661828855099,
2.549350868656255,
-0.8321434388975008
],
[
-1.944874730065334,
5.045934511465592,
2.4986308161345168
],
[
3.6969590399371706,
0.8259170867390486,
4.597554285013657
],
[
1.6019679497800003,
4.220017424726543,
4.163872042385912
],
[
4.755408862730844,
1.7234337819172072,
0.8330977873538947
],
[
0,
0,
0
],
[
2.810533550317263,
2.4489162981564443e-17,
-0.6939347610651098
],
[
2.176918626548045,
2.2250575111934587,
2.1004486200244425
],
[
0.7941697498729909,
1.1053904567313575,
4.551448577684352
],
[
-1.092555274376234,
3.4389203254579814,
4.96127342189642
],
[
0.6336155061174654,
4.544310782189339,
1.2312799834639696
],
[
2.0163643827925193,
5.663977836651441,
-1.2197199741959404
],
[
3.9030894070417443,
3.3304479679248162,
-1.6295448184080088
]
] |
[
[
5.621067100634526,
0,
-1.3878695221302195
],
[
-2.810532967969015,
6.769368293382798,
-3.3317281843813698
],
[
0,
0,
8.05132631
]
] |
[
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.135525
| 0
| 0.003384
| 148
| 148
|
[
"Pt",
"Sm"
] |
mp-34371
|
mp-34371
|
AgSbS2
|
# generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90924741
_cell_length_b 6.90924741
_cell_length_c 6.90924741
_cell_angle_alpha 133.15687838
_cell_angle_beta 133.15687838
_cell_angle_gamma 68.40788711
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbS2
_chemical_formula_sum 'Ag2 Sb2 S4'
_cell_volume 172.40076139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.75780500 0.75780500 0.00000000 1
S S5 1 0.24219500 0.24219500 0.00000000 1
S S6 1 0.99219500 0.49219500 0.50000000 1
S S7 1 0.50780500 0.00780500 0.50000000 1
|
# generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49275800
_cell_length_b 5.49275800
_cell_length_c 11.42847401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbS2
_chemical_formula_sum 'Ag4 Sb4 S8'
_cell_volume 344.80152339
_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
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.25000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.00000000 0.75000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.25000000 1.0
S S8 1 0.50000000 0.50000000 0.74219500 1.0
S S9 1 0.00000000 0.00000000 0.75780500 1.0
S S10 1 0.50000000 0.00000000 0.50780500 1.0
S S11 1 0.50000000 0.00000000 0.99219500 1.0
S S12 1 0.00000000 0.00000000 0.24219500 1.0
S S13 1 0.50000000 0.50000000 0.25780500 1.0
S S14 1 0.00000000 0.50000000 0.00780500 1.0
S S15 1 0.00000000 0.50000000 0.49219500 1.0
|
[
[
2.0471970898335203,
2.475324558973007,
-2.1833340659837055
],
[
0.5507042258638117,
3.7129868384595115,
1.2712896390401291
],
[
0,
0,
0
],
[
3.543689953803228,
1.2376622794865038,
1.2712896389924597
],
[
3.1027523813225817,
3.751626654825079,
0.2533941133245357
],
[
0.9916417983444585,
1.1990224631209352,
2.2891851647080528
],
[
4.5353317521476875,
2.436684742607439,
3.560474803700512
],
[
2.5520481554587695,
0.03863981636556824,
-1.0178955257155935
]
] |
[
[
5.040182817772937,
0,
-2.1833340660313754
],
[
-0.9457886381058966,
4.950649117946015,
-2.1833340659360356
],
[
0,
0,
6.90924741
]
] |
[
47,
47,
51,
51,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.381074
| 0.166
| 0.0607
| 141
| 141
|
[
"Ag",
"S",
"Sb"
] |
mp-1539446
|
mp-1539446
|
Cs2PtCl4
|
# generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53945335
_cell_length_b 7.53945344
_cell_length_c 9.66508900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.98392573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl4
_chemical_formula_sum 'Cs4 Pt2 Cl8'
_cell_volume 549.39608764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50008400 0.99996700 0.75000000 1
Cs Cs1 1 0.00003300 0.49991600 0.25000000 1
Cs Cs2 1 0.49991600 0.00003300 0.25000000 1
Cs Cs3 1 0.99996700 0.50008400 0.75000000 1
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.78134100 0.78134100 0.50000100 1
Cl Cl7 1 0.78134100 0.78134100 0.99999900 1
Cl Cl8 1 0.21872000 0.78128000 0.00000000 1
Cl Cl9 1 0.78128000 0.21872000 0.50000000 1
Cl Cl10 1 0.78128000 0.21872000 0.00000000 1
Cl Cl11 1 0.21865900 0.21865900 0.49999900 1
Cl Cl12 1 0.21865900 0.21865900 0.00000100 1
Cl Cl13 1 0.21872000 0.78128000 0.50000000 1
|
# generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53945339
_cell_length_b 7.53945339
_cell_length_c 4.83254450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl4
_chemical_formula_sum 'Cs2 Pt1 Cl4'
_cell_volume 274.69805463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.78134100 0.78134100 0.00000000 1.0
Cl Cl4 1 0.78134100 0.21865900 0.00000000 1.0
Cl Cl5 1 0.21865900 0.78134100 0.00000000 1.0
Cl Cl6 1 0.21865900 0.21865900 0.00000000 1.0
|
[
[
0.0013062170830762014,
3.7690932125902554,
2.4162722500000005
],
[
3.7724751498781277,
7.5392042513427056,
7.2488167500000005
],
[
7.540262408507216,
3.7703598407032084,
7.2488167500000005
],
[
3.7690934757121646,
0.00024880195075830536,
2.4162722500000005
],
[
0,
0,
4.8325445
],
[
0,
0,
0
],
[
1.649031854102949,
1.6485692651800967,
4.832534834911
],
[
1.649031854102949,
1.6485692651800967,
0.000009665089000479817
],
[
1.6506818085947845,
5.890423881477117,
9.665089
],
[
5.890886816995509,
1.6490291718163474,
4.832544500000001
],
[
5.890886816995509,
1.6490291718163474,
9.665089
],
[
5.892536771487345,
5.890883788113369,
4.832554165089
],
[
5.892536771487345,
5.890883788113369,
9.665079334911
],
[
1.6506818085947845,
5.890423881477117,
4.832544500000001
]
] |
[
[
7.53945344,
0,
4.616583761308251e-16
],
[
0.0021151855902923297,
7.539453053293464,
4.616583706199144e-16
],
[
0,
0,
9.665089
]
] |
[
55,
55,
55,
55,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.714342
| 2.1483
| 0
| 123
| 123
|
[
"Cl",
"Cs",
"Pt"
] |
mp-1225009
|
mp-1225009
|
Fe3Ni2
|
# generated using pymatgen
data_Fe3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50181900
_cell_length_b 2.50181900
_cell_length_c 18.17679900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni2
_chemical_formula_sum 'Fe6 Ni4'
_cell_volume 113.77037188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89560400 1
Fe Fe1 1 0.00000000 0.00000000 0.10439600 1
Fe Fe2 1 0.00000000 0.00000000 0.30129200 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.69870800 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.50000000 0.20288600 1
Ni Ni7 1 0.50000000 0.50000000 0.40017400 1
Ni Ni8 1 0.50000000 0.50000000 0.59982600 1
Ni Ni9 1 0.50000000 0.50000000 0.79711400 1
|
# generated using pymatgen
data_Fe3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50181900
_cell_length_b 2.50181900
_cell_length_c 18.17679900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni2
_chemical_formula_sum 'Fe6 Ni4'
_cell_volume 113.77037188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89560400 1.0
Fe Fe1 1 0.00000000 0.00000000 0.10439600 1.0
Fe Fe2 1 0.00000000 0.00000000 0.30129200 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.69870800 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.20288600 1.0
Ni Ni7 1 0.50000000 0.50000000 0.40017400 1.0
Ni Ni8 1 0.50000000 0.50000000 0.59982600 1.0
Ni Ni9 1 0.50000000 0.50000000 0.79711400 1.0
|
[
[
0,
0,
16.279213891595997
],
[
0,
0,
1.8975851084039999
],
[
0,
0,
5.476524124308
],
[
0,
0,
9.0883995
],
[
0,
0,
12.700274875692
],
[
1.2509095,
1.2509095,
1.531922315198016e-16
],
[
1.2509095,
1.2509095,
3.6878180419140003
],
[
1.2509095,
1.2509095,
7.273882363025999
],
[
1.2509095,
1.2509095,
10.902916636973998
],
[
1.2509095,
1.2509095,
14.488980958086
]
] |
[
[
2.501819,
0,
1.531922315198016e-16
],
[
-1.531922315198016e-16,
2.501819,
1.531922315198016e-16
],
[
0,
0,
18.176799
]
] |
[
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.032168
| 0
| 0.021615
| 123
| 123
|
[
"Fe",
"Ni"
] |
mp-768963
|
mp-768963
|
SrLaCl5
|
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27053500
_cell_length_b 7.45478500
_cell_length_c 13.14124963
_cell_angle_alpha 85.71667651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 417.19524966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54200600 0.64736000 1
Sr Sr1 1 0.25000000 0.45799400 0.35264000 1
La La2 1 0.25000000 0.95086500 0.83939500 1
La La3 1 0.75000000 0.04913500 0.16060500 1
Cl Cl4 1 0.75000000 0.95405800 0.68606400 1
Cl Cl5 1 0.25000000 0.85704100 0.06565700 1
Cl Cl6 1 0.25000000 0.69151600 0.52346100 1
Cl Cl7 1 0.75000000 0.67570100 0.87871700 1
Cl Cl8 1 0.75000000 0.68394300 0.26008400 1
Cl Cl9 1 0.25000000 0.31605700 0.73991600 1
Cl Cl10 1 0.25000000 0.32429900 0.12128300 1
Cl Cl11 1 0.75000000 0.30848400 0.47653900 1
Cl Cl12 1 0.75000000 0.14295900 0.93434300 1
Cl Cl13 1 0.25000000 0.04594200 0.31393600 1
|
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45478500
_cell_length_b 4.27053500
_cell_length_c 13.14124963
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.28332349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 417.19524958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54200600 0.75000000 0.35264000 1.0
Sr Sr1 1 0.45799400 0.25000000 0.64736000 1.0
La La2 1 0.95086500 0.25000000 0.16060500 1.0
La La3 1 0.04913500 0.75000000 0.83939500 1.0
Cl Cl4 1 0.95405800 0.75000000 0.31393600 1.0
Cl Cl5 1 0.85704100 0.25000000 0.93434300 1.0
Cl Cl6 1 0.69151600 0.25000000 0.47653900 1.0
Cl Cl7 1 0.67570100 0.75000000 0.12128300 1.0
Cl Cl8 1 0.68394300 0.75000000 0.73991600 1.0
Cl Cl9 1 0.31605700 0.25000000 0.26008400 1.0
Cl Cl10 1 0.32429900 0.25000000 0.87871700 1.0
Cl Cl11 1 0.30848400 0.75000000 0.52346100 1.0
Cl Cl12 1 0.14295900 0.75000000 0.06565700 1.0
Cl Cl13 1 0.04594200 0.25000000 0.68606400 1.0
|
[
[
1.0676337499999993,
3.4047105183797344,
8.252114446497872
],
[
3.2029012499999996,
4.029252630438229,
4.3323486011911605
],
[
3.20290125,
0.3652677793171709,
11.003341524452
],
[
1.067633749999999,
7.068695369500793,
1.58112152323703
],
[
1.0676337499999995,
0.34153113498299514,
8.99015839699179
],
[
3.20290125,
1.0627519377918668,
0.7832173739363162
],
[
3.20290125,
2.29325868799996,
6.707171920511812
],
[
1.0676337499999993,
2.410826815198517,
11.366874119267846
],
[
1.0676337499999993,
2.3495560909259594,
3.241852471923462
],
[
3.2029012499999996,
5.084407057892005,
9.342610575765569
],
[
3.2029012499999996,
5.023136333619447,
1.2175889284211854
],
[
1.0676337499999993,
5.140704460818003,
5.877291127177219
],
[
1.067633749999999,
6.371211211026096,
11.801245673752716
],
[
3.2029012499999996,
7.092432013834968,
3.5943046506972407
]
] |
[
[
4.270535,
0,
2.614948509198371e-16
],
[
-4.551989587589649e-16,
7.433963148817964,
-0.5567865823109702
],
[
0,
0,
13.14124963
]
] |
[
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.804402
| 3.3492
| 0.074561
| 11
| 11
|
[
"Cl",
"La",
"Sr"
] |
mp-862884
|
mp-862884
|
CaPmPd2
|
# generated using pymatgen
data_CaPmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04630290
_cell_length_b 5.04630290
_cell_length_c 5.04630290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPmPd2
_chemical_formula_sum 'Ca1 Pm1 Pd2'
_cell_volume 90.86674001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaPmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13655000
_cell_length_b 7.13655000
_cell_length_c 7.13655000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPmPd2
_chemical_formula_sum 'Ca4 Pm4 Pd8'
_cell_volume 363.46696021
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.913484337727389,
2.0601445320878335,
5.046302899999999
],
[
0,
0,
0
],
[
1.4567421688636943,
1.030072266043917,
2.5231514499999994
],
[
4.3702265065910835,
3.0902167981317508,
7.569454349999999
]
] |
[
[
4.3702265065910835,
0,
2.5231514499999994
],
[
1.4567421688636935,
4.120289064175668,
2.52315145
],
[
0,
0,
5.046302899999999
]
] |
[
20,
61,
46,
46
] |
[
1,
1,
1
] | -0.746043
| 0
| 0
| 225
| 225
|
[
"Ca",
"Pm",
"Pd"
] |
mp-755590
|
mp-755590
|
Li2Ni3BiO8
|
# generated using pymatgen
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89751783
_cell_length_b 5.89751742
_cell_length_c 6.14667739
_cell_angle_alpha 61.33209722
_cell_angle_beta 118.66790961
_cell_angle_gamma 119.99999973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ni3BiO8
_chemical_formula_sum 'Li2 Ni3 Bi1 O8'
_cell_volume 154.14197243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87899000 0.12101000 0.63697100 1
Li Li1 1 0.12101000 0.87899000 0.36302900 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.74825100 0.72292800 0.77357300 1
O O7 1 0.74825100 0.25174900 0.77357300 1
O O8 1 0.27116300 0.72883700 0.81349000 1
O O9 1 0.27707200 0.25174900 0.77357300 1
O O10 1 0.72292800 0.74825100 0.22642700 1
O O11 1 0.72883700 0.27116300 0.18651000 1
O O12 1 0.25174900 0.74825100 0.22642700 1
O O13 1 0.25174900 0.27707200 0.22642700 1
|
# generated using pymatgen
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89751762
_cell_length_b 5.89751762
_cell_length_c 15.35228554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ni3BiO8
_chemical_formula_sum 'Li6 Ni9 Bi3 O24'
_cell_volume 462.42591648
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.21232367 1.0
Li Li1 1 0.00000000 0.00000000 0.12100967 1.0
Li Li2 1 0.33333333 0.66666667 0.54565700 1.0
Li Li3 1 0.66666667 0.33333333 0.45434300 1.0
Li Li4 1 0.00000000 0.00000000 0.87899033 1.0
Li Li5 1 0.33333333 0.66666667 0.78767633 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni10 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni11 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni12 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni13 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni14 1 0.33333333 0.16666667 0.66666667 1.0
Bi Bi15 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi16 1 1.00000000 1.00000000 0.50000000 1.0
Bi Bi17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.49039283 0.98078567 0.25785767 1.0
O O19 1 0.49039283 0.50960717 0.25785767 1.0
O O20 1 0.00000000 0.00000000 0.27116333 1.0
O O21 1 0.01921433 0.50960717 0.25785767 1.0
O O22 1 0.64745233 0.82372617 0.07547567 1.0
O O23 1 0.66666667 0.33333333 0.06217000 1.0
O O24 1 0.17627383 0.82372617 0.07547567 1.0
O O25 1 0.17627383 0.35254767 0.07547567 1.0
O O26 1 0.15705950 0.31411900 0.59119100 1.0
O O27 1 0.15705950 0.84294050 0.59119100 1.0
O O28 1 0.66666667 0.33333333 0.60449667 1.0
O O29 1 0.68588100 0.84294050 0.59119100 1.0
O O30 1 0.31411900 0.15705950 0.40880900 1.0
O O31 1 0.33333333 0.66666667 0.39550333 1.0
O O32 1 0.84294050 0.15705950 0.40880900 1.0
O O33 1 0.84294050 0.68588100 0.40880900 1.0
O O34 1 0.82372617 0.64745233 0.92452433 1.0
O O35 1 0.82372617 0.17627383 0.92452433 1.0
O O36 1 0.33333333 0.66666667 0.93783000 1.0
O O37 1 0.35254767 0.17627383 0.92452433 1.0
O O38 1 0.98078567 0.49039283 0.74214233 1.0
O O39 1 0.00000000 0.00000000 0.72883667 1.0
O O40 1 0.50960717 0.49039283 0.74214233 1.0
O O41 1 0.50960717 0.01921433 0.74214233 1.0
|
[
[
6.142741646548832,
4.259813551481707,
7.205152622514072
],
[
0.8456653122476251,
0.5864403367625499,
4.599982464960523
],
[
4.401121646526729,
4.846253888244257,
10.390520893363469
],
[
0.9069181671285,
2.4231269441221284,
7.56129212644687
],
[
3.494203479398229,
2.423126944122128,
2.8292287669166
],
[
3.494203479398229,
2.423126944122129,
5.902567543737297
],
[
2.790931669190197,
3.6262094718787656,
4.292644434623269
],
[
4.374439091351195,
1.3427564110697245,
4.292644077757619
],
[
1.8949992100044588,
1.3141295893518654,
2.6807839800056144
],
[
5.229080681490074,
3.6262094718787656,
5.625717437357442
],
[
1.7593262773063836,
1.2200444163654915,
6.179417650117155
],
[
5.093407748791999,
3.5321242988923913,
9.12435110746898
],
[
2.613967867445263,
3.5034974771745326,
7.512491009716976
],
[
4.197475289606261,
1.2200444163654915,
7.5124906528513264
]
] |
[
[
5.174570624539458,
0,
2.8292283882222513
],
[
1.813836334257,
4.846253888244257,
2.829229145610949
],
[
0,
0,
6.146677553641395
]
] |
[
3,
3,
28,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.344416
| 0
| 0.025141
| 166
| 166
|
[
"Bi",
"Li",
"Ni",
"O"
] |
mp-475
|
mp-475
|
SnP
|
# generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95436457
_cell_length_b 3.95436457
_cell_length_c 3.95436457
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP
_chemical_formula_sum 'Sn1 P1'
_cell_volume 43.72352019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59231601
_cell_length_b 5.59231601
_cell_length_c 5.59231601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP
_chemical_formula_sum 'Sn4 P4'
_cell_volume 174.89408128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.00000000 0.00000000 1.0
P P4 1 0.00000000 0.00000000 0.00000000 1.0
P P5 1 0.00000000 0.50000000 0.50000000 1.0
P P6 1 0.50000000 0.00000000 0.50000000 1.0
P P7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.283053448963418,
1.6143625755733686,
3.9543645699999996
],
[
0,
0,
0
]
] |
[
[
3.4245801734451278,
0,
1.9771822850000003
],
[
1.1415267244817084,
3.228725151146737,
1.977182285
],
[
0,
0,
3.954364569999999
]
] |
[
50,
15
] |
[
1,
1,
1
] | 0.005622
| 0
| 0.042836
| 225
| 225
|
[
"Sn",
"P"
] |
mp-1112911
|
mp-1112911
|
Cs2HgAsBr6
|
# generated using pymatgen
data_Cs2HgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01587278
_cell_length_b 8.01587278
_cell_length_c 8.01587278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgAsBr6
_chemical_formula_sum 'Cs2 Hg1 As1 Br6'
_cell_volume 364.19791054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76241800 0.23758200 0.23758200 1
Br Br5 1 0.23758200 0.23758200 0.76241800 1
Br Br6 1 0.23758200 0.76241800 0.76241800 1
Br Br7 1 0.23758200 0.76241800 0.23758200 1
Br Br8 1 0.76241800 0.23758200 0.76241800 1
Br Br9 1 0.76241800 0.76241800 0.23758200 1
|
# generated using pymatgen
data_Cs2HgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33615600
_cell_length_b 11.33615600
_cell_length_c 11.33615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgAsBr6
_chemical_formula_sum 'Cs8 Hg4 As4 Br24'
_cell_volume 1456.79164207
_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23758200 0.00000000 1.0
Br Br17 1 0.73758200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76241800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73758200 1.0
Br Br20 1 0.00000000 0.50000000 0.26241800 1.0
Br Br21 1 0.76241800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73758200 0.50000000 1.0
Br Br23 1 0.73758200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26241800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23758200 1.0
Br Br26 1 0.00000000 0.00000000 0.76241800 1.0
Br Br27 1 0.76241800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23758200 0.50000000 1.0
Br Br29 1 0.23758200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76241800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23758200 1.0
Br Br32 1 0.50000000 0.50000000 0.76241800 1.0
Br Br33 1 0.26241800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73758200 0.00000000 1.0
Br Br35 1 0.23758200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26241800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73758200 1.0
Br Br38 1 0.50000000 0.00000000 0.26241800 1.0
Br Br39 1 0.26241800 0.50000000 0.00000000 1.0
|
[
[
2.313983153661397,
1.6362331795054066,
4.007936390000001
],
[
6.9419494609841905,
4.9086995385162195,
12.023809170000002
],
[
4.627966307322794,
3.2724663590108123,
8.01587278
],
[
0,
0,
0
],
[
3.413504644887761,
4.989974513008613,
5.912363476817961
],
[
2.199042982452728,
1.5549582050130144,
8.015872780000002
],
[
5.842427969757827,
1.5549582050130137,
10.119382083182042
],
[
3.413504644887761,
4.989974513008613,
10.119382083182042
],
[
5.842427969757827,
1.5549582050130137,
5.912363476817961
],
[
7.05688963219286,
4.989974513008612,
8.015872780000002
]
] |
[
[
6.9419494609841905,
0,
4.007936390000001
],
[
2.3139831536613973,
6.544932718021626,
4.007936390000001
],
[
0,
0,
8.01587278
]
] |
[
55,
55,
80,
33,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.307346
| 0
| 0.022784
| 225
| 225
|
[
"As",
"Br",
"Cs",
"Hg"
] |
mp-985442
|
mp-985442
|
AgAsSe
|
# generated using pymatgen
data_AgAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05637300
_cell_length_b 6.26614100
_cell_length_c 12.52866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsSe
_chemical_formula_sum 'Ag4 As4 Se4'
_cell_volume 318.45111513
_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
Ag Ag0 1 0.25000000 0.92182900 0.84192400 1
Ag Ag1 1 0.25000000 0.57817100 0.34192400 1
Ag Ag2 1 0.75000000 0.42182900 0.65807600 1
Ag Ag3 1 0.75000000 0.07817100 0.15807600 1
As As4 1 0.25000000 0.87131700 0.48936000 1
As As5 1 0.25000000 0.62868300 0.98936000 1
As As6 1 0.75000000 0.37131700 0.01064000 1
As As7 1 0.75000000 0.12868300 0.51064000 1
Se Se8 1 0.25000000 0.80164300 0.16003900 1
Se Se9 1 0.25000000 0.69835700 0.66003900 1
Se Se10 1 0.75000000 0.30164300 0.33996100 1
Se Se11 1 0.75000000 0.19835700 0.83996100 1
|
# generated using pymatgen
data_AgAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05637300
_cell_length_b 6.26614100
_cell_length_c 12.52866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsSe
_chemical_formula_sum 'Ag4 As4 Se4'
_cell_volume 318.45111513
_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
Ag Ag0 1 0.25000000 0.92182900 0.84192400 1.0
Ag Ag1 1 0.25000000 0.57817100 0.34192400 1.0
Ag Ag2 1 0.75000000 0.42182900 0.65807600 1.0
Ag Ag3 1 0.75000000 0.07817100 0.15807600 1.0
As As4 1 0.25000000 0.87131700 0.48936000 1.0
As As5 1 0.25000000 0.62868300 0.98936000 1.0
As As6 1 0.75000000 0.37131700 0.01064000 1.0
As As7 1 0.75000000 0.12868300 0.51064000 1.0
Se Se8 1 0.25000000 0.80164300 0.16003900 1.0
Se Se9 1 0.25000000 0.69835700 0.66003900 1.0
Se Se10 1 0.75000000 0.30164300 0.33996100 1.0
Se Se11 1 0.75000000 0.19835700 0.83996100 1.0
|
[
[
1.0140932499999995,
5.776310491889,
10.548182067612
],
[
1.0140932499999997,
3.622901008111,
4.283850567612
],
[
3.0422797499999996,
2.643239991889,
8.244812432388
],
[
3.0422797499999996,
0.48983050811100004,
1.9804809323880002
],
[
1.0140932499999995,
5.459795177697,
6.13102652568
],
[
1.0140932499999997,
3.939416322303,
12.39535802568
],
[
3.0422797499999996,
2.3267246776970003,
0.13330497432000032
],
[
3.0422797499999996,
0.806345822303,
6.39763647432
],
[
1.0140932499999997,
5.023208069663,
2.005074697857
],
[
1.0140932499999997,
4.376003430337001,
8.269406197857
],
[
3.0422797499999996,
1.890137569663,
4.259256802143001
],
[
3.0422797499999996,
1.242932930337,
10.523588302142999
]
] |
[
[
4.056373,
0,
2.483812105298873e-16
],
[
-3.8369047593279976e-16,
6.266141,
3.8369047593279976e-16
],
[
0,
0,
12.528663
]
] |
[
47,
47,
47,
47,
33,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.226072
| 0
| 0.013786
| 62
| 62
|
[
"Ag",
"As",
"Se"
] |
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