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-1228994
|
mp-1228994
|
AlGa2Bi(BO3)4
|
# generated using pymatgen
data_AlGa2Bi(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04214397
_cell_length_b 6.04214397
_cell_length_c 6.06103193
_cell_angle_alpha 76.06324192
_cell_angle_beta 76.06324192
_cell_angle_gamma 103.95345280
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGa2Bi(BO3)4
_chemical_formula_sum 'Al1 Ga2 Bi1 B4 O12'
_cell_volume 197.64790336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55502200 0.44497800 0.50000000 1
Ga Ga1 1 0.44702400 0.00228700 0.94428500 1
Ga Ga2 1 0.99771300 0.55297600 0.05571500 1
Bi Bi3 1 0.00056900 0.99943100 0.50000000 1
B B4 1 0.05702800 0.49951300 0.55571300 1
B B5 1 0.50048700 0.94297200 0.44428700 1
B B6 1 0.94401400 0.05598600 0.00000000 1
B B7 1 0.50040900 0.49959100 0.00000000 1
O O8 1 0.90321700 0.49502000 0.41712900 1
O O9 1 0.50498000 0.09678300 0.58287100 1
O O10 1 0.08957800 0.91042200 0.00000000 1
O O11 1 0.63861600 0.49474000 0.15442700 1
O O12 1 0.50526000 0.36138400 0.84557300 1
O O13 1 0.35433700 0.64566300 0.00000000 1
O O14 1 0.62000700 0.77569500 0.47086100 1
O O15 1 0.78571500 0.03246500 0.87193900 1
O O16 1 0.03174800 0.62752800 0.71543700 1
O O17 1 0.22430500 0.37999300 0.52913900 1
O O18 1 0.96753500 0.21428500 0.12806100 1
O O19 1 0.37247200 0.96825200 0.28456300 1
|
# generated using pymatgen
data_AlGa2Bi(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44369800
_cell_length_b 9.51952599
_cell_length_c 6.06103193
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.01693707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGa2Bi(BO3)4
_chemical_formula_sum 'Al2 Ga4 Bi2 B8 O24'
_cell_volume 395.29580606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.94497800 0.50000000 1.0
Al Al1 1 0.00000000 0.44497800 0.50000000 1.0
Ga Ga2 1 0.77534450 0.77763150 0.94428500 1.0
Ga Ga3 1 0.22465550 0.77763150 0.05571500 1.0
Ga Ga4 1 0.27534450 0.27763150 0.94428500 1.0
Ga Ga5 1 0.72465550 0.27763150 0.05571500 1.0
Bi Bi6 1 0.50000000 0.49943100 0.50000000 1.0
Bi Bi7 1 0.00000000 0.99943100 0.50000000 1.0
B B8 1 0.72172950 0.22124250 0.55571300 1.0
B B9 1 0.27827050 0.22124250 0.44428700 1.0
B B10 1 0.50000000 0.55598600 0.00000000 1.0
B B11 1 0.50000000 0.99959100 0.00000000 1.0
B B12 1 0.22172950 0.72124250 0.55571300 1.0
B B13 1 0.77827050 0.72124250 0.44428700 1.0
B B14 1 0.00000000 0.05598600 0.00000000 1.0
B B15 1 0.00000000 0.49959100 0.00000000 1.0
O O16 1 0.30088150 0.79590150 0.41712900 1.0
O O17 1 0.69911850 0.79590150 0.58287100 1.0
O O18 1 0.50000000 0.41042200 0.00000000 1.0
O O19 1 0.43332200 0.92806200 0.15442700 1.0
O O20 1 0.56667800 0.92806200 0.84557300 1.0
O O21 1 0.50000000 0.14566300 0.00000000 1.0
O O22 1 0.30214900 0.07784400 0.47086100 1.0
O O23 1 0.59091000 0.62337500 0.87193900 1.0
O O24 1 0.67036200 0.29789000 0.71543700 1.0
O O25 1 0.69785100 0.07784400 0.52913900 1.0
O O26 1 0.40909000 0.62337500 0.12806100 1.0
O O27 1 0.32963800 0.29789000 0.28456300 1.0
O O28 1 0.80088150 0.29590150 0.41712900 1.0
O O29 1 0.19911850 0.29590150 0.58287100 1.0
O O30 1 0.00000000 0.91042200 0.00000000 1.0
O O31 1 0.93332200 0.42806200 0.15442700 1.0
O O32 1 0.06667800 0.42806200 0.84557300 1.0
O O33 1 0.00000000 0.64566300 0.00000000 1.0
O O34 1 0.80214900 0.57784400 0.47086100 1.0
O O35 1 0.09091000 0.12337500 0.87193900 1.0
O O36 1 0.17036200 0.79789000 0.71543700 1.0
O O37 1 0.19785100 0.57784400 0.52913900 1.0
O O38 1 0.90909000 0.12337500 0.12806100 1.0
O O39 1 0.82963800 0.79789000 0.28456300 1.0
|
[
[
1.5758650950528232,
3.086323254184315,
1.575261023821013
],
[
1.3847786319114843,
5.548005003228693,
3.466693706538147
],
[
-0.8190742563242648,
2.485776359096557,
-0.3161716588961225
],
[
5.859879911428385,
0.0031640510315465043,
1.575261023821013
],
[
4.597799202989699,
2.783069259447275,
1.2675933947768092
],
[
2.823079900508377,
0.31711687561866564,
1.8829286528652152
],
[
-1.429705244455779,
5.249399772397404,
4.605776988821013
],
[
1.9978357601348387,
2.782635523102001,
4.605776988821013
],
[
-0.37285415994106524,
2.8080535850795023,
1.6525136087602794
],
[
1.2208870672349625,
5.022538981652249,
1.4980084388817458
],
[
5.172146460999272,
0.4981183889347132,
-1.4552549411789877
],
[
1.1783177801508025,
2.809610587344587,
-0.3252009853890128
],
[
1.7120074049001002,
3.5511662804252278,
3.4757230330310374
],
[
3.126469949610973,
1.9703696842970329,
-1.4552549411789881
],
[
1.8106642336552337,
1.2472978323918915,
1.97449590514715
],
[
-0.5451989597555598,
5.380193523386859,
3.5650007254281197
],
[
4.984448455863279,
2.0712133845731167,
2.385191275146153
],
[
3.3942604114991024,
3.447686797743251,
1.1760261424948746
],
[
-1.2728411173781453,
4.36914298110963,
-0.41447867778609393
],
[
3.6208737857840925,
0.17654181397105573,
0.7653307724958716
]
] |
[
[
5.864276324524748,
0,
-1.455254941178988
],
[
-1.8622844775189993,
5.560722375301006,
-1.455254941178988
],
[
0,
0,
6.06103193
]
] |
[
13,
31,
31,
83,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.626393
| 3.9445
| 0.018005
| 5
| 5
|
[
"Al",
"B",
"Bi",
"Ga",
"O"
] |
mp-1183783
|
mp-1183783
|
DyErRu2
|
# generated using pymatgen
data_DyErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79209518
_cell_length_b 4.79209518
_cell_length_c 4.79209518
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErRu2
_chemical_formula_sum 'Dy1 Er1 Ru2'
_cell_volume 77.81463938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77704600
_cell_length_b 6.77704600
_cell_length_c 6.77704600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErRu2
_chemical_formula_sum 'Dy4 Er4 Ru8'
_cell_volume 311.25855692
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.50000000 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.50000000 1.0
Er Er7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.7667174421553082,
1.9563646649751174,
4.792095179999999
],
[
0,
0,
0
],
[
1.3833587210776541,
0.9781823324875587,
2.3960475899999993
],
[
4.150076163232963,
2.934546997462676,
7.188142769999999
]
] |
[
[
4.150076163232962,
0,
2.3960475899999993
],
[
1.383358721077655,
3.912729329950235,
2.3960475899999993
],
[
0,
0,
4.79209518
]
] |
[
66,
68,
44,
44
] |
[
1,
1,
1
] | -0.35543
| 0
| 0.007821
| 225
| 225
|
[
"Dy",
"Er",
"Ru"
] |
mp-8352
|
mp-8352
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27563036
_cell_length_b 5.27563036
_cell_length_c 5.27563036
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si2 O4'
_cell_volume 103.82646741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.75000000 0.75000000 0.75000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.62500000 0.62500000 0.12500000 1
O O3 1 0.62500000 0.12500000 0.62500000 1
O O4 1 0.62500000 0.62500000 0.62500000 1
O O5 1 0.12500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46086801
_cell_length_b 7.46086801
_cell_length_c 7.46086801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 415.30587049
_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
Si Si0 1 0.25000000 0.25000000 0.25000000 1.0
Si Si1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.25000000 0.75000000 0.75000000 1.0
Si Si3 1 0.50000000 0.00000000 0.50000000 1.0
Si Si4 1 0.75000000 0.25000000 0.75000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.75000000 0.75000000 0.25000000 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.12500000 0.87500000 0.87500000 1.0
O O9 1 0.37500000 0.37500000 0.12500000 1.0
O O10 1 0.12500000 0.12500000 0.12500000 1.0
O O11 1 0.37500000 0.62500000 0.87500000 1.0
O O12 1 0.12500000 0.37500000 0.37500000 1.0
O O13 1 0.37500000 0.87500000 0.62500000 1.0
O O14 1 0.12500000 0.62500000 0.62500000 1.0
O O15 1 0.37500000 0.12500000 0.37500000 1.0
O O16 1 0.62500000 0.87500000 0.37500000 1.0
O O17 1 0.87500000 0.37500000 0.62500000 1.0
O O18 1 0.62500000 0.12500000 0.62500000 1.0
O O19 1 0.87500000 0.62500000 0.37500000 1.0
O O20 1 0.62500000 0.37500000 0.87500000 1.0
O O21 1 0.87500000 0.87500000 0.12500000 1.0
O O22 1 0.62500000 0.62500000 0.12500000 1.0
O O23 1 0.87500000 0.12500000 0.87500000 1.0
|
[
[
1.5229433042454805,
1.0768835377946262,
2.6378151799999996
],
[
3.0458866084909615,
2.1537670755892533,
5.275630359999998
],
[
3.0458866084909615,
3.7690923822811944,
5.275630359999998
],
[
2.2844149563682214,
1.6153253066919406,
3.956722769999999
],
[
4.568829912736444,
1.6153253066919406,
5.275630359999999
],
[
2.2844149563682214,
1.6153253066919406,
6.5945379499999985
]
] |
[
[
4.568829912736444,
0,
2.6378151799999996
],
[
1.52294330424548,
4.307534151178508,
2.637815179999999
],
[
0,
0,
5.275630359999999
]
] |
[
14,
14,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.254803
| 5.4671
| 0.012377
| 227
| 227
|
[
"Si",
"O"
] |
mp-14037
|
mp-14037
|
NaTl2RhF6
|
# generated using pymatgen
data_NaTl2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13232416
_cell_length_b 6.13232416
_cell_length_c 6.13232416
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2RhF6
_chemical_formula_sum 'Na1 Tl2 Rh1 F6'
_cell_volume 163.06483476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76688300 0.76688300 0.23311700 1
F F5 1 0.76688300 0.23311700 0.76688300 1
F F6 1 0.23311700 0.76688300 0.23311700 1
F F7 1 0.76688300 0.23311700 0.23311700 1
F F8 1 0.23311700 0.23311700 0.76688300 1
F F9 1 0.23311700 0.76688300 0.76688300 1
|
# generated using pymatgen
data_NaTl2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67241600
_cell_length_b 8.67241600
_cell_length_c 8.67241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2RhF6
_chemical_formula_sum 'Na4 Tl8 Rh4 F24'
_cell_volume 652.25933811
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.76688300 0.00000000 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.26688300 1.0
F F18 1 0.00000000 0.50000000 0.73311700 1.0
F F19 1 0.00000000 0.23311700 0.00000000 1.0
F F20 1 0.73311700 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.76688300 0.00000000 1.0
F F22 1 0.76688300 0.50000000 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.76688300 1.0
F F24 1 0.00000000 0.00000000 0.23311700 1.0
F F25 1 0.00000000 0.73311700 0.50000000 1.0
F F26 1 0.73311700 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.26688300 0.50000000 1.0
F F28 1 0.26688300 0.00000000 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.76688300 1.0
F F30 1 0.50000000 0.50000000 0.23311700 1.0
F F31 1 0.50000000 0.23311700 0.50000000 1.0
F F32 1 0.23311700 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.76688300 0.50000000 1.0
F F34 1 0.26688300 0.50000000 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.26688300 1.0
F F36 1 0.50000000 0.00000000 0.73311700 1.0
F F37 1 0.50000000 0.73311700 0.00000000 1.0
F F38 1 0.23311700 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.26688300 0.00000000 1.0
|
[
[
3.5404990045340448,
2.503510854890245,
6.1323241600000005
],
[
5.310748506801068,
3.7552662823353673,
9.198486240000001
],
[
1.770249502267023,
1.251755427445123,
3.0661620800000007
],
[
0,
0,
0
],
[
5.430296996188164,
3.839799829861592,
6.132324160000001
],
[
4.485398000361105,
1.1672218799188985,
4.495711091206721
],
[
2.5956000087069855,
3.839799829861592,
7.7689372287932805
],
[
2.595600008706985,
3.839799829861591,
4.495711091206721
],
[
1.6507010128799255,
1.167221879918899,
6.13232416
],
[
4.485398000361106,
1.167221879918899,
7.768937228793281
]
] |
[
[
5.310748506801069,
0,
3.066162080000001
],
[
1.7702495022670228,
5.007021709780489,
3.0661620800000007
],
[
0,
0,
6.13232416
]
] |
[
11,
81,
81,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.216241
| 1.8825
| 0
| 225
| 225
|
[
"F",
"Na",
"Rh",
"Tl"
] |
mp-8676
|
mp-8676
|
Tl(CuS)2
|
# generated using pymatgen
data_Tl(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33668879
_cell_length_b 7.33668879
_cell_length_c 7.33668879
_cell_angle_alpha 150.14259182
_cell_angle_beta 150.14259182
_cell_angle_gamma 42.73213398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuS)2
_chemical_formula_sum 'Tl1 Cu2 S2'
_cell_volume 97.63047482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.64754900 0.64754900 0.00000000 1
S S4 1 0.35245100 0.35245100 0.00000000 1
|
# generated using pymatgen
data_Tl(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78011000
_cell_length_b 3.78011000
_cell_length_c 13.66490199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuS)2
_chemical_formula_sum 'Tl2 Cu4 S4'
_cell_volume 195.26094928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.85245100 1.0
S S7 1 0.00000000 0.00000000 0.64754900 1.0
S S8 1 0.00000000 0.00000000 0.35245100 1.0
S S9 1 0.50000000 0.50000000 0.14754900 1.0
|
[
[
0,
0,
0
],
[
2.674481354668301,
0.910820198639623,
2.69452418806389
],
[
0.718403119501125,
2.7324605959188704,
2.694524187879023
],
[
2.197058948363938,
2.3592028352355574,
0.9038495860691684
],
[
1.1958255258054882,
1.2840779593229352,
4.4851987898737455
]
] |
[
[
3.6525204722518887,
0,
-0.9738202068436759
],
[
-0.2596359980824628,
3.6432807945584935,
-0.9738202072134103
],
[
0,
0,
7.336688789999999
]
] |
[
81,
29,
29,
16,
16
] |
[
1,
1,
1
] | -0.455763
| 0
| 0
| 139
| 139
|
[
"Tl",
"Cu",
"S"
] |
mp-1189102
|
mp-1189102
|
Sr2LaSbO6
|
# generated using pymatgen
data_Sr2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98091500
_cell_length_b 6.10743500
_cell_length_c 10.33339059
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.50349271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaSbO6
_chemical_formula_sum 'Sr4 La2 Sb2 O12'
_cell_volume 311.06048741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23258800 0.45709900 0.74934000 1
Sr Sr1 1 0.23258800 0.04290100 0.24934000 1
Sr Sr2 1 0.76741200 0.54290100 0.25066000 1
Sr Sr3 1 0.76741200 0.95709900 0.75066000 1
La La4 1 0.50000000 0.50000000 0.50000000 1
La La5 1 0.50000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.78640600 0.19748000 0.55087500 1
O O9 1 0.78640600 0.30252000 0.05087500 1
O O10 1 0.21359400 0.80252000 0.44912500 1
O O11 1 0.21359400 0.69748000 0.94912500 1
O O12 1 0.12816600 0.23429600 0.93861500 1
O O13 1 0.12816600 0.26570400 0.43861500 1
O O14 1 0.87183400 0.76570400 0.06138500 1
O O15 1 0.87183400 0.73429600 0.56138500 1
O O16 1 0.32848000 0.03924400 0.72581200 1
O O17 1 0.32848000 0.46075600 0.22581200 1
O O18 1 0.67152000 0.96075600 0.27418800 1
O O19 1 0.67152000 0.53924400 0.77418800 1
|
# generated using pymatgen
data_Sr2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98091500
_cell_length_b 6.10743500
_cell_length_c 10.33339059
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.50349271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaSbO6
_chemical_formula_sum 'Sr4 La2 Sb2 O12'
_cell_volume 311.06048735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76741200 0.54290100 0.25066000 1.0
Sr Sr1 1 0.76741200 0.95709900 0.75066000 1.0
Sr Sr2 1 0.23258800 0.45709900 0.74934000 1.0
Sr Sr3 1 0.23258800 0.04290100 0.24934000 1.0
La La4 1 0.50000000 0.50000000 0.50000000 1.0
La La5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.21359400 0.80252000 0.44912500 1.0
O O9 1 0.21359400 0.69748000 0.94912500 1.0
O O10 1 0.78640600 0.19748000 0.55087500 1.0
O O11 1 0.78640600 0.30252000 0.05087500 1.0
O O12 1 0.87183400 0.76570400 0.06138500 1.0
O O13 1 0.87183400 0.73429600 0.56138500 1.0
O O14 1 0.12816600 0.23429600 0.93861500 1.0
O O15 1 0.12816600 0.26570400 0.43861500 1.0
O O16 1 0.67152000 0.96075600 0.27418800 1.0
O O17 1 0.67152000 0.53924400 0.77418800 1.0
O O18 1 0.32848000 0.03924400 0.72581200 1.0
O O19 1 0.32848000 0.46075600 0.22581200 1.0
|
[
[
3.090303431348998,
3.315732568935,
6.335571660316285
],
[
0.10018105993195606,
5.845419931065,
2.122032948576891
],
[
2.8899413114850843,
2.791702431065,
2.091505763162501
],
[
5.880063682902126,
0.2620150689350005,
6.305044474901895
],
[
5.980244742834083,
3.0537175,
4.168769712894458
],
[
2.9901223714170415,
0,
-0.04476899884493468
],
[
2.9901223714170415,
0,
4.213538711739393
],
[
5.980244742834083,
3.0537175,
-0.08953799768987043
],
[
4.571711718309627,
4.9013387362,
4.623141496580306
],
[
1.581589346892586,
4.2598137637999995,
0.4096027848409123
],
[
1.4085330245244543,
1.2060962638000006,
3.8039359268984803
],
[
4.398655395941496,
1.8476212362000006,
8.017474638637873
],
[
4.846683371585139,
4.676487409239999,
7.921257002850461
],
[
1.8565610001680974,
4.48466509076,
3.7077182911110667
],
[
1.1335613712489427,
1.4309475907600002,
0.5058204206283261
],
[
4.1236837426659845,
1.622769909240001,
4.719359132367719
],
[
2.3761426041597518,
5.867754820859999,
6.145885360371153
],
[
5.366264975576794,
3.2933976791400004,
1.84280865094189
],
[
3.604102138674331,
0.23968017914000034,
2.2811920631076332
],
[
0.6139797672572889,
2.8140373208600002,
6.5842687725368965
]
] |
[
[
5.980244742834083,
0,
-0.08953799768986995
],
[
-3.7397253618752574e-16,
6.107435,
-9.821504554927828e-16
],
[
0,
0,
8.516615421168657
]
] |
[
38,
38,
38,
38,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.045345
| 3.4224
| 0
| 14
| 14
|
[
"La",
"O",
"Sb",
"Sr"
] |
mp-984769
|
mp-984769
|
CaTl2Cd
|
# generated using pymatgen
data_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38682855
_cell_length_b 5.38682855
_cell_length_c 5.38682855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2Cd
_chemical_formula_sum 'Ca1 Tl2 Cd1'
_cell_volume 110.53109255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61812599
_cell_length_b 7.61812599
_cell_length_c 7.61812599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2Cd
_chemical_formula_sum 'Ca4 Tl8 Cd4'
_cell_volume 442.12436910
_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
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.1100869134208606,
2.199163546559429,
5.38682855
],
[
4.6651303701312905,
3.298745319839144,
8.080242825
],
[
1.5550434567104314,
1.0995817732797128,
2.6934142749999994
],
[
0,
0,
0
]
] |
[
[
4.665130370131291,
0,
2.6934142750000003
],
[
1.5550434567104292,
4.398327093118859,
2.693414275
],
[
0,
0,
5.386828549999999
]
] |
[
20,
81,
81,
48
] |
[
1,
1,
1
] | -0.229057
| 0
| 0.025357
| 225
| 225
|
[
"Ca",
"Cd",
"Tl"
] |
mp-1226980
|
mp-1226980
|
Ce2Ga7Pd
|
# generated using pymatgen
data_Ce2Ga7Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36942000
_cell_length_b 4.36942000
_cell_length_c 10.45672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga7Pd
_chemical_formula_sum 'Ce2 Ga7 Pd1'
_cell_volume 199.63798976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99776400 1
Ce Ce1 1 0.50000000 0.50000000 0.49134000 1
Ga Ga2 1 0.00000000 0.50000000 0.24419500 1
Ga Ga3 1 0.50000000 0.00000000 0.75003800 1
Ga Ga4 1 0.50000000 0.00000000 0.24419500 1
Ga Ga5 1 0.00000000 0.50000000 0.75003800 1
Ga Ga6 1 0.00000000 0.00000000 0.61773600 1
Ga Ga7 1 0.00000000 0.00000000 0.38463400 1
Ga Ga8 1 0.50000000 0.50000000 0.89350200 1
Pd Pd9 1 0.50000000 0.50000000 0.12655600 1
|
# generated using pymatgen
data_Ce2Ga7Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36942000
_cell_length_b 4.36942000
_cell_length_c 10.45672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga7Pd
_chemical_formula_sum 'Ce2 Ga7 Pd1'
_cell_volume 199.63798976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99776400 1.0
Ce Ce1 1 0.50000000 0.50000000 0.49134000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.24419500 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75003800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.24419500 1.0
Ga Ga5 1 0.00000000 0.50000000 0.75003800 1.0
Ga Ga6 1 0.00000000 0.00000000 0.61773600 1.0
Ga Ga7 1 0.00000000 0.00000000 0.38463400 1.0
Ga Ga8 1 0.50000000 0.50000000 0.89350200 1.0
Pd Pd9 1 0.50000000 0.50000000 0.12655600 1.0
|
[
[
0,
0,
10.433341767372
],
[
2.18471,
2.18471,
5.13780627882
],
[
-1.3377490542826069e-16,
2.18471,
2.5534794729850003
],
[
2.18471,
0,
7.842939605474
],
[
2.18471,
0,
2.5534794729850003
],
[
-1.3377490542826069e-16,
2.18471,
7.842939605474
],
[
0,
0,
6.4594942391279995
],
[
0,
0,
4.022011194381999
],
[
2.18471,
2.18471,
9.343102913946
],
[
2.18471,
2.18471,
1.3233610359880004
]
] |
[
[
4.36942,
0,
2.6754981085652137e-16
],
[
-2.6754981085652137e-16,
4.36942,
2.6754981085652137e-16
],
[
0,
0,
10.456723
]
] |
[
58,
58,
31,
31,
31,
31,
31,
31,
31,
46
] |
[
1,
1,
1
] | -0.604795
| 0
| 0
| 99
| 99
|
[
"Ce",
"Ga",
"Pd"
] |
mp-1023933
|
mp-1023933
|
WSe2
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 25.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998037
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W2 Se4'
_cell_volume 240.32032240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.66666700 0.33333300 0.15027500 1
W W1 1 0.33333300 0.66666700 0.84972500 1
Se Se2 1 0.33333300 0.66666700 0.21733900 1
Se Se3 1 0.66666700 0.33333300 0.91678900 1
Se Se4 1 0.33333300 0.66666700 0.08321100 1
Se Se5 1 0.66666700 0.33333300 0.78266100 1
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 25.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W2 Se4'
_cell_volume 240.32027447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.66666667 0.33333333 0.15027500 1.0
W W1 1 0.33333333 0.66666667 0.84972500 1.0
Se Se2 1 0.33333333 0.66666667 0.21733900 1.0
Se Se3 1 0.66666667 0.33333333 0.91678900 1.0
Se Se4 1 0.33333333 0.66666667 0.08321100 1.0
Se Se5 1 0.66666667 0.33333333 0.78266100 1.0
|
[
[
9.891828107859833e-17,
1.9208839985557837,
21.301714388475002
],
[
1.6635349985828842,
0.9604419992778916,
3.7672366115250018
],
[
1.6635349985828842,
0.9604419992778916,
19.620490258611
],
[
9.891828107859833e-17,
1.9208839985557837,
2.086012481661001
],
[
1.6635349985828842,
0.9604419992778916,
22.982938518339
],
[
9.891828107859833e-17,
1.9208839985557837,
5.448460741388999
]
] |
[
[
3.3270699971657676,
0,
9.424822242070105e-16
],
[
-1.6635349985828838,
2.881325997833675,
2.0372422068194268e-16
],
[
0,
0,
25.068951
]
] |
[
74,
74,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.871704
| 1.5234
| 0.000509
| 164
| 164
|
[
"Se",
"W"
] |
mp-569085
|
mp-569085
|
Li6Br3N
|
# generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38385400
_cell_length_b 6.27188100
_cell_length_c 10.98309424
_cell_angle_alpha 55.52274111
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li12 Br6 N2'
_cell_volume 362.50800426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43763300 0.29778600 0.30013800 1
Li Li1 1 0.82931300 0.21578800 0.03523200 1
Li Li2 1 0.17068700 0.78421200 0.96476800 1
Li Li3 1 0.67068700 0.21578800 0.53523200 1
Li Li4 1 0.32931300 0.78421200 0.46476800 1
Li Li5 1 0.76400200 0.90708200 0.92562100 1
Li Li6 1 0.93763300 0.70221400 0.19986200 1
Li Li7 1 0.73599800 0.90708200 0.42562100 1
Li Li8 1 0.56236700 0.70221400 0.69986200 1
Li Li9 1 0.06236700 0.29778600 0.80013800 1
Li Li10 1 0.23599800 0.09291800 0.07437900 1
Li Li11 1 0.26400200 0.09291800 0.57437900 1
Br Br12 1 0.48179000 0.24939200 0.74285500 1
Br Br13 1 0.51821000 0.75060800 0.25714500 1
Br Br14 1 0.01821000 0.24939200 0.24285500 1
Br Br15 1 0.98179000 0.75060800 0.75714500 1
Br Br16 1 0.50000000 0.50000000 0.00000000 1
Br Br17 1 0.00000000 0.50000000 0.50000000 1
N N18 1 0.50000000 0.00000000 0.50000000 1
N N19 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27188100
_cell_length_b 6.38385400
_cell_length_c 10.98309424
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47725889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li12 Br6 N2'
_cell_volume 362.50800425
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70221400 0.56236700 0.30013800 1.0
Li Li1 1 0.78421200 0.17068700 0.03523200 1.0
Li Li2 1 0.21578800 0.82931300 0.96476800 1.0
Li Li3 1 0.78421200 0.32931300 0.53523200 1.0
Li Li4 1 0.21578800 0.67068700 0.46476800 1.0
Li Li5 1 0.09291800 0.23599800 0.92562100 1.0
Li Li6 1 0.29778600 0.06236700 0.19986200 1.0
Li Li7 1 0.09291800 0.26400200 0.42562100 1.0
Li Li8 1 0.29778600 0.43763300 0.69986200 1.0
Li Li9 1 0.70221400 0.93763300 0.80013800 1.0
Li Li10 1 0.90708200 0.76400200 0.07437900 1.0
Li Li11 1 0.90708200 0.73599800 0.57437900 1.0
Br Br12 1 0.75060800 0.51821000 0.74285500 1.0
Br Br13 1 0.24939200 0.48179000 0.25714500 1.0
Br Br14 1 0.75060800 0.98179000 0.24285500 1.0
Br Br15 1 0.24939200 0.01821000 0.75714500 1.0
Br Br16 1 0.50000000 0.50000000 0.00000000 1.0
Br Br17 1 0.50000000 0.00000000 0.50000000 1.0
N N18 1 0.00000000 0.50000000 0.50000000 1.0
N N19 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.7500400336130904,
2.793785177582,
6.359219373659318
],
[
1.5743389615361785,
5.294213112302,
8.74458567210737
],
[
4.697428075099063,
1.0896408876980002,
0.3473117904129144
],
[
4.7102224798538,
4.281567887698,
4.236445886039929
],
[
1.5615445567814437,
2.1022861123020005,
4.855451576480355
],
[
5.222519226707277,
4.877277223708,
0.7049176719191065
],
[
5.657610521339772,
5.985712177582001,
7.27862682012111
],
[
2.0866357083896556,
4.698503776292,
5.213057457986547
],
[
2.521727003022152,
3.590068822418,
2.732678088860966
],
[
0.6141565152954688,
0.39814182241799995,
1.8132706423991756
],
[
1.049247809927966,
1.5065767762920002,
8.38697979060118
],
[
4.185131328245587,
1.6853502237080003,
3.8788400045337377
],
[
6.223142026800209,
3.07567701866,
2.365729404228823
],
[
0.04862500983503359,
3.30817698134,
6.726168058291462
],
[
3.087258508482588,
0.11624998134000003,
6.873869190296265
],
[
3.184508528152654,
6.267604018660001,
2.2180282722240197
],
[
3.135883518317621,
3.191927,
9.072992989923934
],
[
-1.3868704771823624e-48,
2.2649313714745438e-32,
4.527044258663792
],
[
3.135883518317621,
3.191927,
4.545948731260142
],
[
0,
0,
0
]
] |
[
[
6.271767036635242,
0,
0.037808945192701414
],
[
-3.908983183662014e-16,
6.383854,
3.908983183662014e-16
],
[
0,
0,
9.054088517327584
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
35,
35,
35,
35,
35,
35,
7,
7
] |
[
1,
1,
1
] | -1.274796
| 2.6039
| 0.028953
| 14
| 14
|
[
"Br",
"Li",
"N"
] |
mp-976333
|
mp-976333
|
Li2AcTl
|
# generated using pymatgen
data_Li2AcTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20462835
_cell_length_b 5.20462835
_cell_length_c 5.20462835
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcTl
_chemical_formula_sum 'Li2 Ac1 Tl1'
_cell_volume 99.69059115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2AcTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36045600
_cell_length_b 7.36045600
_cell_length_c 7.36045600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcTl
_chemical_formula_sum 'Li8 Ac4 Tl4'
_cell_volume 398.76236455
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac8 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac9 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac10 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5024467894522286,
1.0623903131936276,
2.602314175
],
[
4.507340368356686,
3.1871709395808847,
7.806942525
],
[
3.0048935789044573,
2.124780626387257,
5.20462835
],
[
0,
0,
0
]
] |
[
[
4.5073403683566875,
0,
2.602314175
],
[
1.502446789452228,
4.249561252774512,
2.6023141750000005
],
[
0,
0,
5.20462835
]
] |
[
3,
3,
89,
81
] |
[
1,
1,
1
] | -0.202811
| 0
| 0
| 225
| 225
|
[
"Li",
"Ac",
"Tl"
] |
mp-1225823
|
mp-1225823
|
Dy(InCu)6
|
# generated using pymatgen
data_Dy(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05438452
_cell_length_b 7.05438452
_cell_length_c 7.05438452
_cell_angle_alpha 133.49370507
_cell_angle_beta 99.18163315
_cell_angle_gamma 98.75214469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(InCu)6
_chemical_formula_sum 'Dy1 In6 Cu6'
_cell_volume 233.98459854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.33564700 0.00000000 0.33564700 1
In In2 1 0.66435300 0.00000000 0.66435300 1
In In3 1 0.34181400 0.34181400 0.00000000 1
In In4 1 0.65818600 0.65818600 0.00000000 1
In In5 1 0.81421400 0.31421400 0.50000000 1
In In6 1 0.18578600 0.68578600 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.76518300 0.50000000 0.26518300 1
Cu Cu12 1 0.23481700 0.50000000 0.73481700 1
|
# generated using pymatgen
data_Dy(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57006200
_cell_length_b 9.14589599
_cell_length_c 9.18609599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(InCu)6
_chemical_formula_sum 'Dy2 In12 Cu12'
_cell_volume 467.96919626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.00000000 0.66435300 0.00000000 1.0
In In3 1 0.00000000 0.33564700 0.00000000 1.0
In In4 1 0.50000000 0.50000000 0.84181400 1.0
In In5 1 0.50000000 0.50000000 0.15818600 1.0
In In6 1 0.00000000 0.50000000 0.31421400 1.0
In In7 1 0.00000000 0.50000000 0.68578600 1.0
In In8 1 0.50000000 0.16435300 0.50000000 1.0
In In9 1 0.50000000 0.83564700 0.50000000 1.0
In In10 1 0.00000000 0.00000000 0.34181400 1.0
In In11 1 0.00000000 0.00000000 0.65818600 1.0
In In12 1 0.50000000 0.00000000 0.81421400 1.0
In In13 1 0.50000000 0.00000000 0.18578600 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu16 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu17 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.23481700 0.00000000 1.0
Cu Cu19 1 0.50000000 0.76518300 0.00000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu22 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu24 1 0.00000000 0.73481700 0.50000000 1.0
Cu Cu25 1 0.00000000 0.26518300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.425111238970188,
4.305865235127995,
6.137814046249762
],
[
4.262515850070469,
2.1754259385823596,
4.188997204709661
],
[
5.9960733517278175,
2.215396061250632,
7.209028426171843
],
[
6.80915694661002,
4.265895112459725,
5.316811710049435
],
[
4.651351027870045,
5.277158011711403,
3.2840958786004464
],
[
3.036276061170612,
1.2041331619989522,
7.042715372358976
],
[
6.40261514916892,
3.2406455868551776,
2.735727808110639
],
[
3.8438135445203288,
3.2406455868551776,
1.6362133654797115
],
[
5.117603209297182,
3.3051771322944295e-17,
5.726221145261855
],
[
5.128825484392067,
6.481291173710355,
5.700104548328495
],
[
1.960586669220778,
1.5219173495371445,
2.4916865486464013
],
[
5.727040419819879,
4.95937382417321,
7.835124702313022
]
] |
[
[
5.117603209297182,
0,
2.199028885261855
],
[
2.5700238797434753,
6.481291173710355,
1.0733978456975681
],
[
0,
0,
7.05438452
]
] |
[
66,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.124948
| 0
| 0.004374
| 71
| 71
|
[
"Cu",
"Dy",
"In"
] |
mp-756105
|
mp-756105
|
Li2TiV3O8
|
# generated using pymatgen
data_Li2TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44141578
_cell_length_b 6.44141578
_cell_length_c 6.58281404
_cell_angle_alpha 73.24860071
_cell_angle_beta 73.24860071
_cell_angle_gamma 36.62051882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiV3O8
_chemical_formula_sum 'Li2 Ti1 V3 O8'
_cell_volume 155.23748488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94094600 0.94094600 0.35641900 1
Li Li1 1 0.05689900 0.05689900 0.65156400 1
Ti Ti2 1 0.29577200 0.29577200 0.28200600 1
V V3 1 0.61028400 0.61028400 0.30434500 1
V V4 1 0.38864000 0.38864000 0.69980100 1
V V5 1 0.70832200 0.70832200 0.71713500 1
O O6 1 0.87441100 0.87441100 0.67644000 1
O O7 1 0.77383800 0.77383800 0.34510400 1
O O8 1 0.65014000 0.65014000 0.98887100 1
O O9 1 0.56217400 0.56217400 0.62831100 1
O O10 1 0.43493300 0.43493300 0.36046900 1
O O11 1 0.35284800 0.35284800 0.00666000 1
O O12 1 0.22826900 0.22826900 0.66255100 1
O O13 1 0.12252600 0.12252600 0.32032500 1
|
# generated using pymatgen
data_Li2TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23056399
_cell_length_b 4.04730200
_cell_length_c 6.58281404
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.67339600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiV3O8
_chemical_formula_sum 'Li4 Ti2 V6 O16'
_cell_volume 310.47496929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05905400 0.00000000 0.35641900 1.0
Li Li1 1 0.44310100 0.50000000 0.65156400 1.0
Li Li2 1 0.55905400 0.50000000 0.35641900 1.0
Li Li3 1 0.94310100 0.00000000 0.65156400 1.0
Ti Ti4 1 0.20422800 0.50000000 0.28200600 1.0
Ti Ti5 1 0.70422800 0.00000000 0.28200600 1.0
V V6 1 0.38971600 0.00000000 0.30434500 1.0
V V7 1 0.11136000 0.50000000 0.69980100 1.0
V V8 1 0.29167800 0.00000000 0.71713500 1.0
V V9 1 0.88971600 0.50000000 0.30434500 1.0
V V10 1 0.61136000 0.00000000 0.69980100 1.0
V V11 1 0.79167800 0.50000000 0.71713500 1.0
O O12 1 0.12558900 0.00000000 0.67644000 1.0
O O13 1 0.22616200 0.00000000 0.34510400 1.0
O O14 1 0.34986000 0.00000000 0.98887100 1.0
O O15 1 0.43782600 0.00000000 0.62831100 1.0
O O16 1 0.06506700 0.50000000 0.36046900 1.0
O O17 1 0.14715200 0.50000000 0.00666000 1.0
O O18 1 0.27173100 0.50000000 0.66255100 1.0
O O19 1 0.37747400 0.50000000 0.32032500 1.0
O O20 1 0.62558900 0.50000000 0.67644000 1.0
O O21 1 0.72616200 0.50000000 0.34510400 1.0
O O22 1 0.84986000 0.50000000 0.98887100 1.0
O O23 1 0.93782600 0.50000000 0.62831100 1.0
O O24 1 0.56506700 0.00000000 0.36046900 1.0
O O25 1 0.64715200 0.00000000 0.00666000 1.0
O O26 1 0.77173100 0.00000000 0.66255100 1.0
O O27 1 0.87747400 0.00000000 0.32032500 1.0
|
[
[
4.931563217828542e-16,
0.6881747194437534,
2.126967460638986
],
[
2.023650998458162,
5.1635944450883215,
2.643852857320169
],
[
2.023650998458162,
2.379932715862745,
1.098077080585049
],
[
3.1535964293200166e-16,
4.541482354501659,
0.5563978055352257
],
[
2.0236509984581628,
1.297712885786842,
4.193170673943234
],
[
2.718339524313405e-16,
3.3990148985320983,
3.6377410653946254
],
[
1.0649723006450214e-15,
1.463527870088755,
3.9865560650529654
],
[
6.395481219028213e-16,
2.635536473377549,
1.4319966688847983
],
[
8.570333220771755e-16,
4.077027929430537,
5.210493895027169
],
[
1.2829830053607114e-15,
5.102123221376705,
2.5103692071713
],
[
2.0236509984581623,
0.7582460878187186,
2.1313010758591084
],
[
2.0236509984581623,
1.7148082486467802,
-0.5025463800245806
],
[
2.023650998458162,
3.16656627305805,
3.3524896554285735
],
[
2.0236509984581623,
4.398822502240503,
0.7070467635933927
]
] |
[
[
4.047301996916324,
0,
2.478257717853133e-16
],
[
-2.0236509984581614,
5.826656275982588,
-1.8565426277963615
],
[
0,
0,
6.58281404
]
] |
[
3,
3,
22,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.660838
| 0.6207
| 0.069092
| 8
| 8
|
[
"Li",
"O",
"Ti",
"V"
] |
mp-1103115
|
mp-1103115
|
PrNiGe
|
# generated using pymatgen
data_PrNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34999800
_cell_length_b 7.27935100
_cell_length_c 7.45292700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiGe
_chemical_formula_sum 'Pr4 Ni4 Ge4'
_cell_volume 235.99814300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.98730500 0.30584300 1
Pr Pr1 1 0.25000000 0.48730500 0.19415700 1
Pr Pr2 1 0.75000000 0.01269500 0.69415700 1
Pr Pr3 1 0.75000000 0.51269500 0.80584300 1
Ni Ni4 1 0.25000000 0.14925000 0.92727100 1
Ni Ni5 1 0.25000000 0.64925000 0.57272900 1
Ni Ni6 1 0.75000000 0.85075000 0.07272900 1
Ni Ni7 1 0.75000000 0.35075000 0.42727100 1
Ge Ge8 1 0.25000000 0.30126800 0.59672200 1
Ge Ge9 1 0.25000000 0.80126800 0.90327800 1
Ge Ge10 1 0.75000000 0.69873200 0.40327800 1
Ge Ge11 1 0.75000000 0.19873200 0.09672200 1
|
# generated using pymatgen
data_PrNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34999800
_cell_length_b 7.27935100
_cell_length_c 7.45292700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiGe
_chemical_formula_sum 'Pr4 Ni4 Ge4'
_cell_volume 235.99814300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.98730500 0.69415700 1.0
Pr Pr1 1 0.25000000 0.48730500 0.80584300 1.0
Pr Pr2 1 0.75000000 0.01269500 0.30584300 1.0
Pr Pr3 1 0.75000000 0.51269500 0.19415700 1.0
Ni Ni4 1 0.25000000 0.14925000 0.07272900 1.0
Ni Ni5 1 0.25000000 0.64925000 0.42727100 1.0
Ni Ni6 1 0.75000000 0.85075000 0.92727100 1.0
Ni Ni7 1 0.75000000 0.35075000 0.57272900 1.0
Ge Ge8 1 0.25000000 0.30126800 0.40327800 1.0
Ge Ge9 1 0.25000000 0.80126800 0.09672200 1.0
Ge Ge10 1 0.75000000 0.69873200 0.59672200 1.0
Ge Ge11 1 0.75000000 0.19873200 0.90327800 1.0
|
[
[
1.0874994999999996,
7.186939639055,
2.2794255524610003
],
[
1.0874994999999998,
3.547264139055,
1.4470379475390003
],
[
3.2624985000000004,
0.09241136094499999,
5.173501447539
],
[
3.2624985,
3.732086860945,
6.005889052461
],
[
1.0874995,
1.08644313675,
6.910883072217
],
[
1.0874994999999998,
4.72611863675,
4.268507427783001
],
[
3.2624985,
6.19290786325,
0.5420439277830006
],
[
3.2624985000000004,
2.5532323632500002,
3.1844195722170006
],
[
1.0874994999999998,
2.193035517068,
4.447325505294
],
[
1.0874994999999996,
5.832711017068,
6.7320649947060005
],
[
3.2624985,
5.086315482932,
3.0056014947060006
],
[
3.2624985000000004,
1.446639982932,
0.7208620052940002
]
] |
[
[
4.349998,
0,
2.6636055634986945e-16
],
[
-4.457316951010042e-16,
7.279351,
4.457316951010042e-16
],
[
0,
0,
7.452927
]
] |
[
59,
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.658116
| 0
| 0.017153
| 62
| 62
|
[
"Ge",
"Ni",
"Pr"
] |
mp-6916
|
mp-6916
|
Sm(BC)2
|
# generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38082000
_cell_length_b 5.38082000
_cell_length_c 3.72633300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BC)2
_chemical_formula_sum 'Sm2 B4 C4'
_cell_volume 107.88935357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.13760500 0.63760500 0.50000000 1
B B3 1 0.63760500 0.86239500 0.50000000 1
B B4 1 0.36239500 0.13760500 0.50000000 1
B B5 1 0.86239500 0.36239500 0.50000000 1
C C6 1 0.83905300 0.66094700 0.50000000 1
C C7 1 0.33905300 0.83905300 0.50000000 1
C C8 1 0.16094700 0.33905300 0.50000000 1
C C9 1 0.66094700 0.16094700 0.50000000 1
|
# generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38082000
_cell_length_b 5.38082000
_cell_length_c 3.72633300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BC)2
_chemical_formula_sum 'Sm2 B4 C4'
_cell_volume 107.88935357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.63760500 0.13760500 0.50000000 1.0
B B3 1 0.86239500 0.63760500 0.50000000 1.0
B B4 1 0.13760500 0.36239500 0.50000000 1.0
B B5 1 0.36239500 0.86239500 0.50000000 1.0
C C6 1 0.66094700 0.83905300 0.50000000 1.0
C C7 1 0.83905300 0.33905300 0.50000000 1.0
C C8 1 0.33905300 0.16094700 0.50000000 1.0
C C9 1 0.16094700 0.66094700 0.50000000 1.0
|
[
[
3.726333,
2.69041,
2.6904100000000004
],
[
0,
0,
0
],
[
1.8631665,
0.7404277361,
3.4308377361
],
[
1.8631664999999997,
3.4308377361,
4.640392263900001
],
[
1.8631664999999997,
1.9499822639000002,
0.7404277361000002
],
[
1.8631664999999997,
4.6403922639,
1.9499822639000004
],
[
1.8631664999999997,
4.51479316346,
3.55643683654
],
[
1.8631664999999997,
1.8243831634599998,
4.51479316346
],
[
1.8631665,
0.86602683654,
1.82438316346
],
[
1.8631664999999997,
3.5564368365399996,
0.8660268365400003
]
] |
[
[
3.726333,
0,
2.281720890503577e-16
],
[
-3.2948019948940307e-16,
5.38082,
3.2948019948940307e-16
],
[
0,
0,
5.38082
]
] |
[
62,
62,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.428738
| 0
| 0
| 127
| 127
|
[
"Sm",
"B",
"C"
] |
mp-1187463
|
mp-1187463
|
TiBe2Pt
|
# generated using pymatgen
data_TiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04974903
_cell_length_b 4.04974903
_cell_length_c 4.04974903
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe2Pt
_chemical_formula_sum 'Ti1 Be2 Pt1'
_cell_volume 46.96445985
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Be Be2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72721000
_cell_length_b 5.72721000
_cell_length_c 5.72721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe2Pt
_chemical_formula_sum 'Ti4 Be8 Pt4'
_cell_volume 187.85783965
_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
Be Be4 1 0.75000000 0.25000000 0.25000000 1.0
Be Be5 1 0.75000000 0.25000000 0.75000000 1.0
Be Be6 1 0.75000000 0.75000000 0.75000000 1.0
Be Be7 1 0.75000000 0.75000000 0.25000000 1.0
Be Be8 1 0.25000000 0.25000000 0.75000000 1.0
Be Be9 1 0.25000000 0.25000000 0.25000000 1.0
Be Be10 1 0.25000000 0.75000000 0.25000000 1.0
Be Be11 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.1690618463104643,
0.8266515591525929,
2.0248745150000014
],
[
3.5071855389313895,
2.4799546774577803,
6.074623545000001
],
[
2.338123692620927,
1.6533031183051863,
4.049749030000001
]
] |
[
[
3.5071855389313886,
0,
2.0248745150000005
],
[
1.169061846310463,
3.306606236610375,
2.0248745150000005
],
[
0,
0,
4.04974903
]
] |
[
22,
4,
4,
78
] |
[
1,
1,
1
] | -0.575082
| 0
| 0.015288
| 225
| 225
|
[
"Be",
"Pt",
"Ti"
] |
mp-1208228
|
mp-1208228
|
Ti3NbAl2
|
# generated using pymatgen
data_Ti3NbAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59296356
_cell_length_b 4.59296356
_cell_length_c 5.50141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3NbAl2
_chemical_formula_sum 'Ti3 Nb1 Al2'
_cell_volume 100.50575005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.71695100 1
Ti Ti1 1 0.66666700 0.33333300 0.28304900 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.33333300 0.66666700 0.22470600 1
Al Al5 1 0.66666700 0.33333300 0.77529400 1
|
# generated using pymatgen
data_Ti3NbAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59296356
_cell_length_b 4.59296356
_cell_length_c 5.50141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3NbAl2
_chemical_formula_sum 'Ti3 Nb1 Al2'
_cell_volume 100.50574350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.71695100 1.0
Ti Ti1 1 0.66666667 0.33333333 0.28304900 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.33333333 0.66666667 0.22470600 1.0
Al Al5 1 0.66666667 0.33333333 0.77529400 1.0
|
[
[
2.29648199763991,
1.3258743319872481,
1.5571694482370015
],
[
1.5900177462224384e-16,
2.6517486639744963,
3.944243551763001
],
[
0,
0,
0
],
[
0,
0,
2.7507065
],
[
2.29648199763991,
1.3258743319872481,
4.265212490422002
],
[
1.5900177462224384e-16,
2.6517486639744963,
1.2362005095780004
]
] |
[
[
4.59296399527982,
0,
1.3010808085377245e-15
],
[
-2.29648199763991,
3.9776229959617444,
2.8123790611772163e-16
],
[
0,
0,
5.501413
]
] |
[
22,
22,
22,
41,
13,
13
] |
[
1,
1,
1
] | -0.323061
| 0
| 0
| 164
| 164
|
[
"Al",
"Nb",
"Ti"
] |
mp-582736
|
mp-582736
|
Eu(MgSb)2
|
# generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MgSb)2
_chemical_formula_sum 'Eu1 Mg2 Sb2'
_cell_volume 150.70660784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.66666700 0.33333300 0.36940400 1
Mg Mg2 1 0.33333300 0.66666700 0.63059600 1
Sb Sb3 1 0.33333300 0.66666700 0.25083800 1
Sb Sb4 1 0.66666700 0.33333300 0.74916200 1
|
# generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MgSb)2
_chemical_formula_sum 'Eu1 Mg2 Sb2'
_cell_volume 150.70659793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.36940400 1.0
Mg Mg2 1 0.33333333 0.66666667 0.63059600 1.0
Sb Sb3 1 0.33333333 0.66666667 0.25083800 1.0
Sb Sb4 1 0.66666667 0.33333333 0.74916200 1.0
|
[
[
0,
0,
0
],
[
1.0171570253452668e-15,
2.738143334067584,
4.878869543128001
],
[
2.3713020004833396,
1.3690716670337921,
2.858048456872001
],
[
2.3713020004833396,
1.3690716670337921,
5.7962049627160015
],
[
1.0171570253452668e-15,
2.738143334067584,
1.9407130372840007
]
] |
[
[
4.742604000966678,
0,
1.3434703721808825e-15
],
[
-2.3713020004833383,
4.107215001101377,
2.9040071163197194e-16
],
[
0,
0,
7.736918
]
] |
[
63,
12,
12,
51,
51
] |
[
1,
1,
1
] | -0.809618
| 0
| 0
| 164
| 164
|
[
"Eu",
"Mg",
"Sb"
] |
mp-755435
|
mp-755435
|
Tl2Au
|
# generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17479981
_cell_length_b 6.17479981
_cell_length_c 6.17479981
_cell_angle_alpha 101.43335669
_cell_angle_beta 101.43335669
_cell_angle_gamma 127.12414112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Au
_chemical_formula_sum 'Tl4 Au2'
_cell_volume 168.08618888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.65224000 0.15224000 0.80448000 1
Tl Tl1 1 0.15224000 0.34776000 0.50000000 1
Tl Tl2 1 0.84776000 0.65224000 0.50000000 1
Tl Tl3 1 0.34776000 0.84776000 0.19552000 1
Au Au4 1 0.50000000 0.50000000 0.00000000 1
Au Au5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81921800
_cell_length_b 7.81921800
_cell_length_c 5.49838800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Au
_chemical_formula_sum 'Tl8 Au4'
_cell_volume 336.17237748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.65224000 0.15224000 0.50000000 1.0
Tl Tl1 1 0.34776000 0.15224000 0.00000000 1.0
Tl Tl2 1 0.65224000 0.84776000 0.00000000 1.0
Tl Tl3 1 0.34776000 0.84776000 0.50000000 1.0
Tl Tl4 1 0.15224000 0.65224000 0.00000000 1.0
Tl Tl5 1 0.84776000 0.65224000 0.50000000 1.0
Tl Tl6 1 0.15224000 0.34776000 0.50000000 1.0
Tl Tl7 1 0.84776000 0.34776000 0.00000000 1.0
Au Au8 1 0.00000000 0.00000000 0.50000000 1.0
Au Au9 1 0.00000000 0.00000000 0.00000000 1.0
Au Au10 1 0.50000000 0.50000000 0.00000000 1.0
Au Au11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.6925134651964187,
4.447987674525224,
4.923427277128646
],
[
5.404658108921492,
2.764511034783477,
7.654859495276947
],
[
1.9803688216356499,
2.7645110347834767,
2.191995059062039
],
[
3.692513465360723,
1.0810343950417307,
4.923427277210341
],
[
4.923351286948157,
5.529022069566954,
8.62283630618127
],
[
0,
0,
0
]
] |
[
[
4.923351287217969,
0,
2.4480364963154293
],
[
2.4616756433391727,
5.529022069566954,
1.2240182480235569
],
[
0,
0,
6.17479981
]
] |
[
81,
81,
81,
81,
79,
79
] |
[
1,
1,
1
] | -0.024999
| 0
| 0.013166
| 140
| 140
|
[
"Tl",
"Au"
] |
mp-17910
|
mp-17910
|
Nb5Ge3
|
# generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70846877
_cell_length_b 7.70846877
_cell_length_c 5.36358600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ge3
_chemical_formula_sum 'Nb10 Ge6'
_cell_volume 276.00826411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75110400 0.75000000 1
Nb Nb1 1 0.00000000 0.24889600 0.25000000 1
Nb Nb2 1 0.75110400 0.75110400 0.25000000 1
Nb Nb3 1 0.75110400 0.00000000 0.75000000 1
Nb Nb4 1 0.24889600 0.24889600 0.75000000 1
Nb Nb5 1 0.24889600 0.00000000 0.25000000 1
Nb Nb6 1 0.33333300 0.66666700 0.00000000 1
Nb Nb7 1 0.66666700 0.33333300 0.50000000 1
Nb Nb8 1 0.66666700 0.33333300 0.00000000 1
Nb Nb9 1 0.33333300 0.66666700 0.50000000 1
Ge Ge10 1 0.39163200 0.00000000 0.75000000 1
Ge Ge11 1 0.39163200 0.39163200 0.25000000 1
Ge Ge12 1 0.00000000 0.60836800 0.25000000 1
Ge Ge13 1 0.00000000 0.39163200 0.75000000 1
Ge Ge14 1 0.60836800 0.60836800 0.75000000 1
Ge Ge15 1 0.60836800 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70846877
_cell_length_b 7.70846877
_cell_length_c 5.36358600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ge3
_chemical_formula_sum 'Nb10 Ge6'
_cell_volume 276.00828254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75110400 0.75000000 1.0
Nb Nb1 1 0.00000000 0.24889600 0.25000000 1.0
Nb Nb2 1 0.75110400 0.75110400 0.25000000 1.0
Nb Nb3 1 0.75110400 0.00000000 0.75000000 1.0
Nb Nb4 1 0.24889600 0.24889600 0.75000000 1.0
Nb Nb5 1 0.24889600 0.00000000 0.25000000 1.0
Nb Nb6 1 0.33333333 0.66666667 0.00000000 1.0
Nb Nb7 1 0.66666667 0.33333333 0.50000000 1.0
Nb Nb8 1 0.66666667 0.33333333 0.00000000 1.0
Nb Nb9 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge10 1 0.39163200 0.00000000 0.75000000 1.0
Ge Ge11 1 0.39163200 0.39163200 0.25000000 1.0
Ge Ge12 1 0.00000000 0.60836800 0.25000000 1.0
Ge Ge13 1 0.00000000 0.39163200 0.75000000 1.0
Ge Ge14 1 0.60836800 0.60836800 0.75000000 1.0
Ge Ge15 1 0.60836800 0.00000000 0.25000000 1.0
|
[
[
1.3408965,
8.299806854705472e-17,
5.789861727022079
],
[
4.022689500000003,
6.675729335123011,
-1.935626573033239
],
[
4.022689500000001,
1.661562328594777,
6.7491654399092855
],
[
1.3408965000000006,
1.661562328594777,
0.9593037128872063
],
[
1.340896500000002,
5.0141670065282336,
4.813538484079553
],
[
4.022689500000002,
5.0141670065282336,
2.8949314411016336
],
[
1.7038992249973582e-15,
4.45048622341534,
5.126592266311945e-7
],
[
2.6817930000000008,
2.2252431117076705,
3.8542346413296134
],
[
8.519496124986793e-16,
2.2252431117076705,
3.854234641329613
],
[
2.6817930000000016,
4.45048622341534,
5.126592270752837e-7
],
[
1.3408965000000015,
4.061300104150116,
2.3447933321618826
],
[
4.022689500000002,
4.061300104150116,
5.363676373494522
],
[
4.0226895,
1.753317142228495e-16,
4.6895857286673595
],
[
1.3408965,
1.0841295075541373e-17,
3.0188830413326393
],
[
1.340896500000001,
2.614429230972895,
6.199027550494317
],
[
4.022689500000001,
2.614429230972895,
1.5094418218269574
]
] |
[
[
5.363586,
0,
3.284249213425778e-16
],
[
2.5558488374960373e-15,
6.675729335123011,
-3.854233616011159
],
[
0,
0,
7.708468769999999
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.41763
| 0
| 0.062348
| 193
| 193
|
[
"Ge",
"Nb"
] |
mp-1225611
|
mp-1225611
|
Er2PtAu
|
# generated using pymatgen
data_Er2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63395800
_cell_length_b 5.58135900
_cell_length_c 6.96224400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2PtAu
_chemical_formula_sum 'Er4 Pt2 Au2'
_cell_volume 180.06996932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.85340800 0.68161000 1
Er Er1 1 0.25000000 0.64659200 0.18161000 1
Er Er2 1 0.75000000 0.12926100 0.31941100 1
Er Er3 1 0.75000000 0.37073900 0.81941100 1
Pt Pt4 1 0.75000000 0.64988700 0.45686400 1
Pt Pt5 1 0.75000000 0.85011300 0.95686400 1
Au Au6 1 0.25000000 0.34650700 0.54211500 1
Au Au7 1 0.25000000 0.15349300 0.04211500 1
|
# generated using pymatgen
data_Er2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63395800
_cell_length_b 5.58135900
_cell_length_c 6.96224400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2PtAu
_chemical_formula_sum 'Er4 Pt2 Au2'
_cell_volume 180.06996932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.60340800 0.68161000 1.0
Er Er1 1 0.00000000 0.39659200 0.18161000 1.0
Er Er2 1 0.50000000 0.87926100 0.31941100 1.0
Er Er3 1 0.50000000 0.12073900 0.81941100 1.0
Pt Pt4 1 0.50000000 0.39988700 0.45686400 1.0
Pt Pt5 1 0.50000000 0.60011300 0.95686400 1.0
Au Au6 1 0.00000000 0.09650700 0.54211500 1.0
Au Au7 1 0.00000000 0.90349300 0.04211500 1.0
|
[
[
1.1584894999999997,
4.763176421472,
4.745535132840001
],
[
1.1584894999999997,
3.6088620785279995,
1.2644131328400003
],
[
3.4754685,
0.7214520456989999,
2.2238173182840004
],
[
3.4754685,
2.069227454301,
5.7049393182840005
],
[
3.4754684999999994,
3.627252656433,
3.180798642816
],
[
3.4754684999999994,
4.744785843567,
6.661920642816001
],
[
1.1584894999999997,
1.9339799630130001,
3.7743369060600003
],
[
1.1584895,
0.856699536987,
0.2932149060600001
]
] |
[
[
4.633958,
0,
2.837480916041635e-16
],
[
-3.417596717121136e-16,
5.581359,
3.417596717121136e-16
],
[
0,
0,
6.962244
]
] |
[
68,
68,
68,
68,
78,
78,
79,
79
] |
[
1,
1,
1
] | -1.100816
| 0
| 0.003606
| 26
| 26
|
[
"Au",
"Er",
"Pt"
] |
mp-1215449
|
mp-1215449
|
YbZnIn
|
# generated using pymatgen
data_YbZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74366354
_cell_length_b 4.74366354
_cell_length_c 3.66929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999359
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnIn
_chemical_formula_sum 'Yb1 Zn1 In1'
_cell_volume 71.50566542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333300 0.66666700 0.00000000 1
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1
In In2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_YbZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74366354
_cell_length_b 4.74366354
_cell_length_c 3.66929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnIn
_chemical_formula_sum 'Yb1 Zn1 In1'
_cell_volume 71.50566079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1.0
In In2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
3.669290000000001,
2.738755598664073,
-3.0639992911334815e-7
],
[
1.834645,
0,
1.123396063410848e-16
],
[
1.8346450000000005,
1.3693777993320364,
2.371831616800036
]
] |
[
[
3.66929,
0,
2.246792126821696e-16
],
[
1.572827093858431e-15,
4.1081333979961085,
-2.3718322295998933
],
[
0,
0,
4.74366354
]
] |
[
70,
30,
49
] |
[
1,
1,
1
] | -0.399342
| 0
| 0.00935
| 187
| 187
|
[
"In",
"Yb",
"Zn"
] |
mp-569100
|
mp-569100
|
LaRh3
|
# generated using pymatgen
data_LaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48292503
_cell_length_b 9.48292503
_cell_length_c 9.48292462
_cell_angle_alpha 32.95876961
_cell_angle_beta 32.95876961
_cell_angle_gamma 32.95877506
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRh3
_chemical_formula_sum 'La3 Rh9'
_cell_volume 224.59506839
_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 0.13850100 0.13850100 0.13850100 1
La La1 1 0.00000000 0.00000000 0.00000000 1
La La2 1 0.86149900 0.86149900 0.86149900 1
Rh Rh3 1 0.41945400 0.41945400 0.91739800 1
Rh Rh4 1 0.41945400 0.91739800 0.41945400 1
Rh Rh5 1 0.08260200 0.58054600 0.58054600 1
Rh Rh6 1 0.58054600 0.58054600 0.08260200 1
Rh Rh7 1 0.91739800 0.41945400 0.41945400 1
Rh Rh8 1 0.58054600 0.08260200 0.58054600 1
Rh Rh9 1 0.33238200 0.33238200 0.33238200 1
Rh Rh10 1 0.66761800 0.66761800 0.66761800 1
Rh Rh11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38004951
_cell_length_b 5.38004951
_cell_length_c 26.87932268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRh3
_chemical_formula_sum 'La9 Rh27'
_cell_volume 673.78524669
_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
La La0 1 0.00000000 0.00000000 0.13850100 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
La La2 1 0.66666667 0.33333333 0.19483233 1.0
La La3 1 0.66666667 0.33333333 0.47183433 1.0
La La4 1 0.66666667 0.33333333 0.33333333 1.0
La La5 1 0.33333333 0.66666667 0.52816567 1.0
La La6 1 0.33333333 0.66666667 0.80516767 1.0
La La7 1 0.33333333 0.66666667 0.66666667 1.0
La La8 1 0.00000000 0.00000000 0.86149900 1.0
Rh Rh9 1 0.16735200 0.33470400 0.25210200 1.0
Rh Rh10 1 0.16735200 0.83264800 0.25210200 1.0
Rh Rh11 1 0.00137067 0.50068533 0.08123133 1.0
Rh Rh12 1 0.49931467 0.99862933 0.08123133 1.0
Rh Rh13 1 0.66529600 0.83264800 0.25210200 1.0
Rh Rh14 1 0.49931467 0.50068533 0.08123133 1.0
Rh Rh15 1 0.00000000 0.00000000 0.33238200 1.0
Rh Rh16 1 0.66666667 0.33333333 0.00095133 1.0
Rh Rh17 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh18 1 0.83401867 0.66803733 0.58543533 1.0
Rh Rh19 1 0.83401867 0.16598133 0.58543533 1.0
Rh Rh20 1 0.66803733 0.83401867 0.41456467 1.0
Rh Rh21 1 0.16598133 0.33196267 0.41456467 1.0
Rh Rh22 1 0.33196267 0.16598133 0.58543533 1.0
Rh Rh23 1 0.16598133 0.83401867 0.41456467 1.0
Rh Rh24 1 0.66666667 0.33333333 0.66571533 1.0
Rh Rh25 1 0.33333333 0.66666667 0.33428467 1.0
Rh Rh26 1 1.00000000 1.00000000 0.50000000 1.0
Rh Rh27 1 0.50068533 0.00137067 0.91876867 1.0
Rh Rh28 1 0.50068533 0.49931467 0.91876867 1.0
Rh Rh29 1 0.33470400 0.16735200 0.74789800 1.0
Rh Rh30 1 0.83264800 0.66529600 0.74789800 1.0
Rh Rh31 1 0.99862933 0.49931467 0.91876867 1.0
Rh Rh32 1 0.83264800 0.16735200 0.74789800 1.0
Rh Rh33 1 0.33333333 0.66666667 0.99904867 1.0
Rh Rh34 1 0.00000000 0.00000000 0.66761800 1.0
Rh Rh35 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
1.0405349073485342,
0.6358305117246215,
5.9654903523592875
],
[
0,
0,
0
],
[
6.472298266047574,
3.954970361371035,
6.569754184053927
],
[
3.1512879259136906,
1.925629789423465,
3.5912396305654677
],
[
5.720204294654734,
1.9256297894234649,
4.3511818247947005
],
[
3.189491414529909,
0.37920933371944743,
8.184062711618516
],
[
4.361545247482416,
2.66517108367219,
8.944004905847747
],
[
4.3233417588661975,
4.211591539376208,
4.3511818247947005
],
[
1.792628878741372,
2.66517108367219,
8.184062711618514
],
[
2.4971305158397445,
1.5258995758012803,
1.0416004653227375
],
[
5.0157026575563615,
3.064901297294375,
11.493644071090477
],
[
3.756416586698053,
2.295400436547828,
6.267622268206608
]
] |
[
[
5.159046737667376,
0,
1.5261599582066079
],
[
2.353786435728731,
4.590800873095656,
1.5261599582066079
],
[
0,
0,
9.48292462
]
] |
[
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.506164
| 0
| 0.019679
| 166
| 166
|
[
"La",
"Rh"
] |
mp-13676
|
mp-13676
|
TlPO4
|
# generated using pymatgen
data_TlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96573721
_cell_length_b 4.96573721
_cell_length_c 7.25969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.76389631
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPO4
_chemical_formula_sum 'Tl2 P2 O8'
_cell_volume 165.06971884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.64951900 0.35048100 0.25000000 1
P P3 1 0.35048100 0.64951900 0.75000000 1
O O4 1 0.25498800 0.74501200 0.56836900 1
O O5 1 0.74501200 0.25498800 0.06836900 1
O O6 1 0.74501200 0.25498800 0.43163100 1
O O7 1 0.25498800 0.74501200 0.93163100 1
O O8 1 0.69488800 0.77030000 0.75000000 1
O O9 1 0.30511200 0.22970000 0.25000000 1
O O10 1 0.77030000 0.69488800 0.25000000 1
O O11 1 0.22970000 0.30511200 0.75000000 1
|
# generated using pymatgen
data_TlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49860000
_cell_length_b 8.27040399
_cell_length_c 7.25969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPO4
_chemical_formula_sum 'Tl4 P4 O16'
_cell_volume 330.13943725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.50000000 0.85048100 0.25000000 1.0
P P5 1 0.50000000 0.14951900 0.75000000 1.0
P P6 1 0.00000000 0.35048100 0.25000000 1.0
P P7 1 0.00000000 0.64951900 0.75000000 1.0
O O8 1 0.50000000 0.24501200 0.56836900 1.0
O O9 1 0.50000000 0.75498800 0.06836900 1.0
O O10 1 0.50000000 0.75498800 0.43163100 1.0
O O11 1 0.50000000 0.24501200 0.93163100 1.0
O O12 1 0.73259400 0.03770600 0.75000000 1.0
O O13 1 0.26740600 0.96229400 0.25000000 1.0
O O14 1 0.73259400 0.96229400 0.25000000 1.0
O O15 1 0.26740600 0.03770600 0.75000000 1.0
O O16 1 0.00000000 0.74501200 0.56836900 1.0
O O17 1 0.00000000 0.25498800 0.06836900 1.0
O O18 1 0.00000000 0.25498800 0.43163100 1.0
O O19 1 0.00000000 0.74501200 0.93163100 1.0
O O20 1 0.23259400 0.53770600 0.75000000 1.0
O O21 1 0.76740600 0.46229400 0.25000000 1.0
O O22 1 0.23259400 0.46229400 0.25000000 1.0
O O23 1 0.76740600 0.53770600 0.75000000 1.0
|
[
[
0,
0,
3.629849
],
[
0,
0,
0
],
[
0.4924005857441418,
2.974109700061546,
5.4447735
],
[
2.551920996146645,
1.6048321015817406,
1.8149245000000012
],
[
3.2095958821162083,
1.1675752121174183,
3.1335107074380013
],
[
-0.16527430022542108,
3.4113665895258682,
6.763359707438
],
[
-0.16527430022542108,
3.4113665895258682,
4.126187292562
],
[
3.2095958821162083,
1.1675752121174183,
0.49633829256200124
],
[
2.4899387098774453,
3.1818517106603,
1.8149245000000005
],
[
0.5543828720133418,
1.3970900909829864,
5.4447735
],
[
1.9705647400499529,
3.5271588698058234,
5.444773500000001
],
[
1.0737568418408339,
1.0517829318374627,
1.8149245000000003
]
] |
[
[
4.96573721,
0,
3.0406370898167043e-16
],
[
-1.9214156281092132,
4.578941801643286,
3.0406370898167043e-16
],
[
0,
0,
7.259698
]
] |
[
81,
81,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.060221
| 1.0928
| 0
| 63
| 63
|
[
"O",
"P",
"Tl"
] |
mp-1215628
|
mp-1215628
|
ZnInGeAs3
|
# generated using pymatgen
data_ZnInGeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16760676
_cell_length_b 5.89281039
_cell_length_c 7.22019491
_cell_angle_alpha 65.78320529
_cell_angle_beta 73.22538447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnInGeAs3
_chemical_formula_sum 'Zn1 In1 Ge1 As3'
_cell_volume 153.40494848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00076700 0.98986700 0.99846500 1
In In1 1 0.33495300 0.33725100 0.33009300 1
Ge Ge2 1 0.66406200 0.67442000 0.67187800 1
As As3 1 0.50878900 0.77340400 0.98242200 1
As As4 1 0.83404900 0.05720700 0.33190100 1
As As5 1 0.15738000 0.41785200 0.68524100 1
|
# generated using pymatgen
data_ZnInGeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.79989211
_cell_length_b 4.16760676
_cell_length_c 5.89281039
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.13854420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnInGeAs3
_chemical_formula_sum 'Zn2 In2 Ge2 As6'
_cell_volume 306.80989731
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.99923300 0.00000000 0.98833200 1.0
Zn Zn1 1 0.49923300 0.50000000 0.98833200 1.0
In In2 1 0.66504700 0.00000000 0.66734400 1.0
In In3 1 0.16504700 0.50000000 0.66734400 1.0
Ge Ge4 1 0.83593950 0.50000000 0.34629800 1.0
Ge Ge5 1 0.33593950 0.00000000 0.34629800 1.0
As As6 1 0.99121150 0.50000000 0.75582600 1.0
As As7 1 0.66595100 0.50000000 0.38910800 1.0
As As8 1 0.84262100 0.00000000 0.10309300 1.0
As As9 1 0.49121150 0.00000000 0.75582600 1.0
As As10 1 0.16595100 0.00000000 0.38910800 1.0
As As11 1 0.34262100 0.50000000 0.10309300 1.0
|
[
[
-0.005384368369257193,
0.062244840839000434,
-0.017821658304227408
],
[
1.0955896107083916,
1.7746074540742633,
3.6277531298060266
],
[
2.176266225134617,
3.487279477728507,
-0.0016412374038241072
],
[
1.8531688137543227,
1.3025858559326435,
-1.071475700391338
],
[
2.885435358171416,
3.258902580546676,
2.346600381261119
],
[
-0.021224659474959277,
4.78469604579922,
-0.07028687446043697
]
] |
[
[
3.9896373088253787,
0,
-1.204881840690732
],
[
-0.7237247330413269,
5.334662396211893,
-2.396416892303798
],
[
0,
0,
7.207738349826351
]
] |
[
30,
49,
32,
33,
33,
33
] |
[
1,
1,
1
] | -0.16151
| 0.04
| 0.024788
| 8
| 8
|
[
"As",
"Ge",
"In",
"Zn"
] |
mp-1208065
|
mp-1208065
|
TlHg5Br11
|
# generated using pymatgen
data_TlHg5Br11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18987566
_cell_length_b 10.18987566
_cell_length_c 6.96008156
_cell_angle_alpha 72.31461316
_cell_angle_beta 72.31461316
_cell_angle_gamma 101.21075438
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlHg5Br11
_chemical_formula_sum 'Tl1 Hg5 Br11'
_cell_volume 622.41177343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.34888900 0.01541200 0.31515100 1
Hg Hg2 1 0.65111100 0.98458800 0.68484900 1
Hg Hg3 1 0.98458800 0.65111100 0.68484900 1
Hg Hg4 1 0.01541200 0.34888900 0.31515100 1
Hg Hg5 1 0.50000000 0.50000000 0.00000000 1
Br Br6 1 0.64835700 0.64835700 0.60895200 1
Br Br7 1 0.35164300 0.35164300 0.39104800 1
Br Br8 1 0.70381800 0.13990200 0.30165000 1
Br Br9 1 0.29618200 0.86009800 0.69835000 1
Br Br10 1 0.86009800 0.29618200 0.69835000 1
Br Br11 1 0.13990200 0.70381800 0.30165000 1
Br Br12 1 0.00000000 0.00000000 0.50000000 1
Br Br13 1 0.58198800 0.83094800 0.07316500 1
Br Br14 1 0.41801200 0.16905200 0.92683500 1
Br Br15 1 0.16905200 0.41801200 0.92683500 1
Br Br16 1 0.83094800 0.58198800 0.07316500 1
|
# generated using pymatgen
data_TlHg5Br11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93417200
_cell_length_b 15.74933200
_cell_length_c 6.96008156
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.59840260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlHg5Br11
_chemical_formula_sum 'Tl2 Hg10 Br22'
_cell_volume 1244.82354783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg2 1 0.81784950 0.83326150 0.31515100 1.0
Hg Hg3 1 0.18215050 0.16673850 0.68484900 1.0
Hg Hg4 1 0.18215050 0.83326150 0.68484900 1.0
Hg Hg5 1 0.81784950 0.16673850 0.31515100 1.0
Hg Hg6 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg7 1 0.31784950 0.33326150 0.31515100 1.0
Hg Hg8 1 0.68215050 0.66673850 0.68484900 1.0
Hg Hg9 1 0.68215050 0.33326150 0.68484900 1.0
Hg Hg10 1 0.31784950 0.66673850 0.31515100 1.0
Hg Hg11 1 0.00000000 0.50000000 0.00000000 1.0
Br Br12 1 0.35164300 0.00000000 0.60895200 1.0
Br Br13 1 0.64835700 0.00000000 0.39104800 1.0
Br Br14 1 0.57814000 0.71804200 0.30165000 1.0
Br Br15 1 0.42186000 0.28195800 0.69835000 1.0
Br Br16 1 0.42186000 0.71804200 0.69835000 1.0
Br Br17 1 0.57814000 0.28195800 0.30165000 1.0
Br Br18 1 0.00000000 0.00000000 0.50000000 1.0
Br Br19 1 0.29353200 0.12448000 0.07316500 1.0
Br Br20 1 0.70646800 0.87552000 0.92683500 1.0
Br Br21 1 0.70646800 0.12448000 0.92683500 1.0
Br Br22 1 0.29353200 0.87552000 0.07316500 1.0
Br Br23 1 0.85164300 0.50000000 0.60895200 1.0
Br Br24 1 0.14835700 0.50000000 0.39104800 1.0
Br Br25 1 0.07814000 0.21804200 0.30165000 1.0
Br Br26 1 0.92186000 0.78195800 0.69835000 1.0
Br Br27 1 0.92186000 0.21804200 0.69835000 1.0
Br Br28 1 0.07814000 0.78195800 0.30165000 1.0
Br Br29 1 0.50000000 0.50000000 0.50000000 1.0
Br Br30 1 0.79353200 0.62448000 0.07316500 1.0
Br Br31 1 0.20646800 0.37552000 0.92683500 1.0
Br Br32 1 0.20646800 0.62448000 0.92683500 1.0
Br Br33 1 0.79353200 0.37552000 0.07316500 1.0
|
[
[
0,
0,
0
],
[
4.4815189400403135,
0.14196446370468607,
2.0765555471814934
],
[
-1.7312116020618677,
9.069329573713306,
4.017816340614386
],
[
-0.43704280220861086,
5.997574871997266,
8.076556810824584
],
[
3.187350140187057,
3.2137191654207253,
-1.9821849230287052
],
[
-1.94041688010456,
4.6056470187089955,
4.104387799952383
],
[
0.07692872989614667,
5.972206968218216,
4.495383778814698
],
[
2.6733786080822988,
3.2390870691997744,
1.5989881089811804
],
[
4.08792098119851,
1.2886784584228517,
5.418064214311196
],
[
-1.3376136432200656,
7.922615578995139,
0.6763076734846833
],
[
0.8508506075020215,
2.7282194905905355,
7.539715617657908
],
[
1.8994567304764238,
6.483074546827456,
-1.4453437298620289
],
[
3.315570549093783,
0,
-1.0572018560544432
],
[
2.9212026083604243,
7.654106357804405,
2.324490858363625
],
[
-0.17089527038197944,
1.5571876796135864,
3.7698810294322533
],
[
-1.137067643323642,
3.8504314431691693,
0.7397949141573444
],
[
3.887374981302087,
5.360862594248822,
5.354576973638536
]
] |
[
[
6.631141098187566,
0,
-2.1144037121088863
],
[
-3.88083376020912,
9.211294037417991,
-1.9811000600952344
],
[
0,
0,
10.18987566
]
] |
[
81,
80,
80,
80,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.848613
| 2.1763
| 0.019805
| 12
| 12
|
[
"Br",
"Hg",
"Tl"
] |
mp-1095677
|
mp-1095677
|
NpSb2
|
# generated using pymatgen
data_NpSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35069070
_cell_length_b 4.35069070
_cell_length_c 17.24798700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.40688543
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSb2
_chemical_formula_sum 'Np4 Sb8'
_cell_volume 326.47045388
_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 0.36066500 0.36066500 0.89231700 1
Np Np1 1 0.63933500 0.63933500 0.10768300 1
Np Np2 1 0.13933500 0.13933500 0.39231700 1
Np Np3 1 0.86066500 0.86066500 0.60768300 1
Sb Sb4 1 0.35983400 0.35983400 0.56948500 1
Sb Sb5 1 0.64016600 0.64016600 0.43051500 1
Sb Sb6 1 0.14016600 0.14016600 0.06948500 1
Sb Sb7 1 0.85983400 0.85983400 0.93051500 1
Sb Sb8 1 0.37238900 0.87238900 0.75000000 1
Sb Sb9 1 0.12761100 0.62761100 0.25000000 1
Sb Sb10 1 0.62761100 0.12761100 0.25000000 1
Sb Sb11 1 0.87238900 0.37238900 0.75000000 1
|
# generated using pymatgen
data_NpSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13092001
_cell_length_b 6.17461401
_cell_length_c 17.24798700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSb2
_chemical_formula_sum 'Np8 Sb16'
_cell_volume 652.94090925
_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
Np Np0 1 0.36066500 0.00000000 0.89231700 1.0
Np Np1 1 0.63933500 0.00000000 0.10768300 1.0
Np Np2 1 0.13933500 0.00000000 0.39231700 1.0
Np Np3 1 0.86066500 0.00000000 0.60768300 1.0
Np Np4 1 0.86066500 0.50000000 0.89231700 1.0
Np Np5 1 0.13933500 0.50000000 0.10768300 1.0
Np Np6 1 0.63933500 0.50000000 0.39231700 1.0
Np Np7 1 0.36066500 0.50000000 0.60768300 1.0
Sb Sb8 1 0.35983400 0.00000000 0.56948500 1.0
Sb Sb9 1 0.64016600 0.00000000 0.43051500 1.0
Sb Sb10 1 0.14016600 0.00000000 0.06948500 1.0
Sb Sb11 1 0.85983400 0.00000000 0.93051500 1.0
Sb Sb12 1 0.62238900 0.75000000 0.75000000 1.0
Sb Sb13 1 0.37761100 0.75000000 0.25000000 1.0
Sb Sb14 1 0.37761100 0.25000000 0.25000000 1.0
Sb Sb15 1 0.62238900 0.25000000 0.75000000 1.0
Sb Sb16 1 0.85983400 0.50000000 0.56948500 1.0
Sb Sb17 1 0.14016600 0.50000000 0.43051500 1.0
Sb Sb18 1 0.64016600 0.50000000 0.06948500 1.0
Sb Sb19 1 0.35983400 0.50000000 0.93051500 1.0
Sb Sb20 1 0.12238900 0.25000000 0.75000000 1.0
Sb Sb21 1 0.87761100 0.25000000 0.25000000 1.0
Sb Sb22 1 0.87761100 0.75000000 0.25000000 1.0
Sb Sb23 1 0.12238900 0.75000000 0.75000000 1.0
|
[
[
2.792691990938003,
1.5691022946546627,
15.390672015879
],
[
1.5888948377506775,
2.78147870060316,
1.8573149841210002
],
[
3.748792123406338,
0.6061882029742487,
6.766678515879
],
[
0.6327947052823425,
3.7443927922835734,
10.481308484121
],
[
2.7962817402267626,
1.5654869618476033,
9.822469876695
],
[
1.5853050884619173,
2.7850940334102194,
7.425517123304999
],
[
3.7452023741175777,
0.6098035357813081,
1.1984763766950002
],
[
0.6363844545711027,
3.7407774594765146,
16.049510623305
],
[
0.566701369383949,
1.6201085062430651,
12.93599025
],
[
1.6240920449603915,
0.555181991385846,
4.31199675
],
[
3.814885459304731,
2.7304724890147574,
4.31199675
],
[
2.757494783728289,
3.7953990038719763,
12.93599025
]
] |
[
[
4.3506907,
0,
2.664029719917579e-16
],
[
0.030896128688679636,
4.350580995257823,
2.664029719917579e-16
],
[
0,
0,
17.247987
]
] |
[
93,
93,
93,
93,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.366947
| 0
| 0
| 64
| 64
|
[
"Np",
"Sb"
] |
mp-1215957
|
mp-1215957
|
YCoNi
|
# generated using pymatgen
data_YCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06296441
_cell_length_b 5.06296441
_cell_length_c 5.06296441
_cell_angle_alpha 120.45133581
_cell_angle_beta 120.06109886
_cell_angle_gamma 89.55712332
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoNi
_chemical_formula_sum 'Y2 Co2 Ni2'
_cell_volume 91.41006999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37399400 0.12399400 0.25000000 1
Y Y1 1 0.62600600 0.87600600 0.75000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02838600
_cell_length_b 5.05828800
_cell_length_c 7.18773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoNi
_chemical_formula_sum 'Y4 Co4 Ni4'
_cell_volume 182.82013970
_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
Y Y0 1 0.50000000 0.25000000 0.37600600 1.0
Y Y1 1 0.00000000 0.25000000 0.12399400 1.0
Y Y2 1 0.00000000 0.75000000 0.87600600 1.0
Y Y3 1 0.50000000 0.75000000 0.62399400 1.0
Co Co4 1 0.25000000 0.75000000 0.25000000 1.0
Co Co5 1 0.75000000 0.75000000 0.25000000 1.0
Co Co6 1 0.75000000 0.25000000 0.75000000 1.0
Co Co7 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.9184343196451477,
2.5895561355442918,
0.03820691030049443
],
[
0.0005307327819685053,
1.547075359272518,
0.0009276744738543092
],
[
2.182289366070917,
0,
1.2829712689555677
],
[
-1.4456136797147188,
4.136631494816809,
0.004674251863213019
],
[
0.7366756863561983,
4.136631494816809,
-3.7753188891812197
],
[
1.4594825262135576,
2.0683157474084046,
-2.5119149126128257
]
] |
[
[
4.364578732141834,
0,
-2.497021872088865
],
[
-1.4456136797147188,
4.136631494816809,
-2.526807953136787
],
[
0,
0,
5.06296441
]
] |
[
39,
39,
27,
27,
28,
28
] |
[
1,
1,
1
] | -0.279683
| 0
| 0.025306
| 74
| 74
|
[
"Co",
"Ni",
"Y"
] |
mp-1185885
|
mp-1185885
|
MgHg5
|
# generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70806000
_cell_length_b 3.70805986
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 156.68118102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666800 0.33333400 0.83333400 1
Hg Hg1 1 0.66666800 0.33333400 0.15966700 1
Hg Hg2 1 0.00000000 0.00000000 0.33333300 1
Hg Hg3 1 0.66666800 0.33333400 0.50700000 1
Hg Hg4 1 0.00000000 0.00000000 0.68185300 1
Hg Hg5 1 0.00000000 0.00000000 0.98481300 1
|
# generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70805993
_cell_length_b 3.70805993
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 156.68118285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Hg Hg1 1 0.66666667 0.33333333 0.82633300 1.0
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg3 1 0.66666667 0.33333333 0.17366700 1.0
Hg Hg4 1 0.00000000 0.00000000 0.34851900 1.0
Hg Hg5 1 0.00000000 0.00000000 0.65148100 1.0
|
[
[
9.333333521939733e-8,
2.140849412023923,
2.193005561275999
],
[
9.333333521939733e-8,
2.140849412023923,
11.057173882638
],
[
0,
0,
8.772057333333334
],
[
9.333333521939733e-8,
2.140849412023923,
6.486936398000001
],
[
0,
0,
4.186205586642
],
[
0,
0,
0.1998318520819979
]
] |
[
[
3.708059861061815,
0,
1.0504078688826438e-15
],
[
-1.8540297905309053,
3.2112741180358846,
2.2705318192978913e-16
],
[
0,
0,
13.158086
]
] |
[
12,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.015624
| 0
| 0.056138
| 187
| 187
|
[
"Hg",
"Mg"
] |
mp-767588
|
mp-767588
|
LiMnF5
|
# generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79036400
_cell_length_b 6.83347700
_cell_length_c 7.08973300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF5
_chemical_formula_sum 'Li2 Mn2 F10'
_cell_volume 183.63376371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96311000 0.00000000 0.50000000 1
Li Li1 1 0.03689000 0.50000000 0.00000000 1
Mn Mn2 1 0.75858300 0.00000000 0.00000000 1
Mn Mn3 1 0.24141700 0.50000000 0.50000000 1
F F4 1 0.76070500 0.73673800 0.00000000 1
F F5 1 0.76070500 0.26326200 0.00000000 1
F F6 1 0.74353300 0.50000000 0.50000000 1
F F7 1 0.75198500 0.00000000 0.74474000 1
F F8 1 0.75198500 0.00000000 0.25526000 1
F F9 1 0.24801500 0.50000000 0.24474000 1
F F10 1 0.24801500 0.50000000 0.75526000 1
F F11 1 0.25646700 0.00000000 0.00000000 1
F F12 1 0.23929500 0.76326200 0.50000000 1
F F13 1 0.23929500 0.23673800 0.50000000 1
|
# generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79036400
_cell_length_b 6.83347700
_cell_length_c 7.08973300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF5
_chemical_formula_sum 'Li2 Mn2 F10'
_cell_volume 183.63376371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96311000 0.00000000 0.50000000 1.0
Li Li1 1 0.03689000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.75858300 0.00000000 0.00000000 1.0
Mn Mn3 1 0.24141700 0.50000000 0.50000000 1.0
F F4 1 0.76070500 0.73673800 0.00000000 1.0
F F5 1 0.76070500 0.26326200 0.00000000 1.0
F F6 1 0.74353300 0.50000000 0.50000000 1.0
F F7 1 0.75198500 0.00000000 0.74474000 1.0
F F8 1 0.75198500 0.00000000 0.25526000 1.0
F F9 1 0.24801500 0.50000000 0.24474000 1.0
F F10 1 0.24801500 0.50000000 0.75526000 1.0
F F11 1 0.25646700 0.00000000 0.00000000 1.0
F F12 1 0.23929500 0.76326200 0.50000000 1.0
F F13 1 0.23929500 0.23673800 0.50000000 1.0
|
[
[
3.65053747204,
0,
3.5448665000000004
],
[
0.13982652795999978,
3.4167385,
2.1777679887253154e-16
],
[
2.875305694212,
0,
1.7606169574934419e-16
],
[
0.9150583057879997,
3.4167385,
3.5448665000000004
],
[
2.8833488466199992,
5.034482178026,
4.848273210261166e-16
],
[
2.8833488466199997,
1.798994821974,
2.8671085931257583e-16
],
[
2.818260716012,
3.4167385,
3.5448665000000004
],
[
2.85029687254,
0,
5.28000775442
],
[
2.85029687254,
0,
1.8097252455800001
],
[
0.9400671274599998,
3.4167385,
1.7351412544200002
],
[
0.9400671274599998,
3.4167385,
5.3545917455800005
],
[
0.9721032839879999,
0,
5.952415875882673e-17
],
[
0.9070151533799996,
5.2157333219740005,
3.5448665000000004
],
[
0.9070151533799998,
1.6177436780260002,
3.5448665
]
] |
[
[
3.790364,
0,
2.320928570101679e-16
],
[
-4.184297867548529e-16,
6.833477,
4.184297867548529e-16
],
[
0,
0,
7.089733
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.678692
| 0.5943
| 0.021551
| 59
| 59
|
[
"F",
"Li",
"Mn"
] |
mp-1068891
|
mp-1068891
|
Sr(CuSn)2
|
# generated using pymatgen
data_Sr(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06750973
_cell_length_b 6.06750973
_cell_length_c 4.88444652
_cell_angle_alpha 73.60801563
_cell_angle_beta 73.60801563
_cell_angle_gamma 41.78087034
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CuSn)2
_chemical_formula_sum 'Sr1 Cu2 Sn2'
_cell_volume 114.21401896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.73930300 0.73930300 0.86277400 1
Cu Cu2 1 0.26069700 0.26069700 0.13722600 1
Sn Sn3 1 0.35474200 0.35474200 0.57290500 1
Sn Sn4 1 0.64525800 0.64525800 0.42709500 1
|
# generated using pymatgen
data_Sr(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33731199
_cell_length_b 4.32713000
_cell_length_c 4.88444652
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.58159610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CuSn)2
_chemical_formula_sum 'Sr2 Cu4 Sn4'
_cell_volume 228.42803755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.23930300 0.50000000 0.13722600 1.0
Cu Cu3 1 0.26069700 0.00000000 0.86277400 1.0
Cu Cu4 1 0.73930300 0.00000000 0.13722600 1.0
Cu Cu5 1 0.76069700 0.50000000 0.86277400 1.0
Sn Sn6 1 0.35474200 0.00000000 0.42709500 1.0
Sn Sn7 1 0.14525800 0.50000000 0.57290500 1.0
Sn Sn8 1 0.85474200 0.50000000 0.42709500 1.0
Sn Sn9 1 0.64525800 0.00000000 0.57290500 1.0
|
[
[
0,
0,
0
],
[
0.6000043348817147,
4.017319905707341,
1.5720434433896342
],
[
2.916571374275786,
0.6389630904276153,
1.574063237988694
],
[
2.3071639660442242,
2.6676078099006975,
-0.022616760418919746
],
[
1.209411743113276,
1.9886751862342584,
3.1687234417972503
]
] |
[
[
4.042681843038247,
0,
-1.5429768436554265
],
[
-0.5261061338807463,
4.656282996134956,
-1.3784262049662446
],
[
0,
0,
6.06750973
]
] |
[
38,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.345659
| 0
| 0
| 12
| 12
|
[
"Cu",
"Sn",
"Sr"
] |
mp-1187829
|
mp-1187829
|
Y3Th
|
# generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17372223
_cell_length_b 6.17372223
_cell_length_c 6.17372223
_cell_angle_alpha 131.17497020
_cell_angle_beta 131.17497020
_cell_angle_gamma 71.53523517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Th
_chemical_formula_sum 'Y3 Th1'
_cell_volume 130.45809192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Y Y1 1 0.25000000 0.75000000 0.50000000 1
Y Y2 1 0.50000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10324000
_cell_length_b 5.10324000
_cell_length_c 10.01864600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Th
_chemical_formula_sum 'Y6 Th2'
_cell_volume 260.91618393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Y Y1 1 0.00000000 0.50000000 0.75000000 1.0
Y Y2 1 0.50000000 0.50000000 0.00000000 1.0
Y Y3 1 0.00000000 0.50000000 0.25000000 1.0
Y Y4 1 0.50000000 0.00000000 0.25000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.00000000 0.00000000 0.00000000 1.0
Th Th7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.2459013179023852,
1.1368245688129983,
0.9776749929264308
],
[
0.4437505631109375,
3.410473706438996,
0.9776749926314623
],
[
1.8448259405066612,
2.2736491376259966,
-2.1091861222210535
],
[
0,
0,
0
]
] |
[
[
4.646976695298108,
0,
-2.1091861219260855
],
[
-0.9573248142847861,
4.547298275251994,
-2.1091861225160216
],
[
0,
0,
6.17372223
]
] |
[
39,
39,
39,
90
] |
[
1,
1,
1
] | 0.0564
| 0
| 0.0564
| 139
| 139
|
[
"Th",
"Y"
] |
mp-559289
|
mp-559289
|
YTaO4
|
# generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57945027
_cell_length_b 6.57945027
_cell_length_c 5.11944497
_cell_angle_alpha 69.34594391
_cell_angle_beta 69.34594391
_cell_angle_gamma 114.87663301
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaO4
_chemical_formula_sum 'Y2 Ta2 O8'
_cell_volume 151.85775241
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13040100 0.86959900 0.25000000 1
Y Y1 1 0.86959900 0.13040100 0.75000000 1
Ta Ta2 1 0.60377800 0.39622200 0.25000000 1
Ta Ta3 1 0.39622200 0.60377800 0.75000000 1
O O4 1 0.28697300 0.22343400 0.70716500 1
O O5 1 0.44888100 0.86880300 0.83855300 1
O O6 1 0.71302700 0.77656600 0.29283500 1
O O7 1 0.86880300 0.44888100 0.33855300 1
O O8 1 0.77656600 0.71302700 0.79283500 1
O O9 1 0.13119700 0.55111900 0.66144700 1
O O10 1 0.55111900 0.13119700 0.16144700 1
O O11 1 0.22343400 0.28697300 0.20716500 1
|
# generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08221600
_cell_length_b 11.09048601
_cell_length_c 5.11944497
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.94767200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaO4
_chemical_formula_sum 'Y4 Ta4 O16'
_cell_volume 303.71550530
_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
Y Y0 1 0.50000000 0.36959900 0.75000000 1.0
Y Y1 1 0.00000000 0.13040100 0.25000000 1.0
Y Y2 1 0.00000000 0.86959900 0.75000000 1.0
Y Y3 1 0.50000000 0.63040100 0.25000000 1.0
Ta Ta4 1 0.00000000 0.39622200 0.75000000 1.0
Ta Ta5 1 0.50000000 0.10377800 0.25000000 1.0
Ta Ta6 1 0.50000000 0.89622200 0.75000000 1.0
Ta Ta7 1 0.00000000 0.60377800 0.25000000 1.0
O O8 1 0.75520350 0.46823050 0.29283500 1.0
O O9 1 0.65884200 0.20996100 0.16144700 1.0
O O10 1 0.74479650 0.03176950 0.70716500 1.0
O O11 1 0.15884200 0.29003900 0.66144700 1.0
O O12 1 0.24479650 0.46823050 0.20716500 1.0
O O13 1 0.34115800 0.20996100 0.33855300 1.0
O O14 1 0.84115800 0.29003900 0.83855300 1.0
O O15 1 0.25520350 0.03176950 0.79283500 1.0
O O16 1 0.25520350 0.96823050 0.29283500 1.0
O O17 1 0.15884200 0.70996100 0.16144700 1.0
O O18 1 0.24479650 0.53176950 0.70716500 1.0
O O19 1 0.65884200 0.79003900 0.66144700 1.0
O O20 1 0.74479650 0.96823050 0.20716500 1.0
O O21 1 0.84115800 0.70996100 0.33855300 1.0
O O22 1 0.34115800 0.79003900 0.83855300 1.0
O O23 1 0.75520350 0.53176950 0.79283500 1.0
|
[
[
1.8663874918547412,
4.189809446307688,
2.00030439191047
],
[
1.6570623196219354,
0.6282842340066724,
0.7674456996120375
],
[
0.19846739044734696,
1.9090347142015167,
4.155004996374029
],
[
3.3249824210293313,
2.9090589661128443,
-1.387254904851522
],
[
-0.8752910283498563,
3.4354308825935087,
4.7205196749333895
],
[
2.715236452979871,
2.6553429710011702,
0.37062191131831174
],
[
4.398740839826533,
1.3826627977208534,
-1.9527695834108816
],
[
3.6308642427560915,
0.6321194365762033,
2.1220999616453398
],
[
1.7796624807439874,
1.076525943367359,
4.935646072280057
],
[
-0.1074144312794144,
4.185974243738158,
0.645650129877168
],
[
0.8082133584968075,
2.162750709313191,
2.3971281802041955
],
[
1.7437873307326905,
3.7415677369470024,
-2.1678959807575495
]
] |
[
[
4.790403763022261,
0,
-1.805754298923434
],
[
-1.2669539515455843,
4.8180936803143615,
-2.0059458795540586
],
[
0,
0,
6.579450270000001
]
] |
[
39,
39,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.711255
| 4.1309
| 0.00537
| 15
| 15
|
[
"O",
"Ta",
"Y"
] |
mp-1217169
|
mp-1217169
|
Ti4CrC5
|
# generated using pymatgen
data_Ti4CrC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46633817
_cell_length_b 12.46633817
_cell_length_c 12.46633824
_cell_angle_alpha 13.93429863
_cell_angle_beta 13.93429863
_cell_angle_gamma 13.93429985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CrC5
_chemical_formula_sum 'Ti4 Cr1 C5'
_cell_volume 97.77510809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60201000 0.60201000 0.60201000 1
Ti Ti1 1 0.20060200 0.20060200 0.20060200 1
Ti Ti2 1 0.79939800 0.79939800 0.79939800 1
Ti Ti3 1 0.39799000 0.39799000 0.39799000 1
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.09839900 0.09839900 0.09839900 1
C C6 1 0.90160100 0.90160100 0.90160100 1
C C7 1 0.50000000 0.50000000 0.50000000 1
C C8 1 0.69699500 0.69699500 0.69699500 1
C C9 1 0.30300500 0.30300500 0.30300500 1
|
# generated using pymatgen
data_Ti4CrC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02433974
_cell_length_b 3.02433974
_cell_length_c 37.03034428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CrC5
_chemical_formula_sum 'Ti12 Cr3 C15'
_cell_volume 293.32530770
_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
Ti Ti0 1 0.33333333 0.66666667 0.26867667 1.0
Ti Ti1 1 0.00000000 0.00000000 0.20060200 1.0
Ti Ti2 1 0.66666667 0.33333333 0.13273133 1.0
Ti Ti3 1 0.33333333 0.66666667 0.06465667 1.0
Ti Ti4 1 0.00000000 0.00000000 0.60201000 1.0
Ti Ti5 1 0.66666667 0.33333333 0.53393533 1.0
Ti Ti6 1 0.33333333 0.66666667 0.46606467 1.0
Ti Ti7 1 0.00000000 0.00000000 0.39799000 1.0
Ti Ti8 1 0.66666667 0.33333333 0.93534333 1.0
Ti Ti9 1 0.33333333 0.66666667 0.86726867 1.0
Ti Ti10 1 0.00000000 0.00000000 0.79939800 1.0
Ti Ti11 1 0.66666667 0.33333333 0.73132333 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr14 1 0.33333333 0.66666667 0.66666667 1.0
C C15 1 0.00000000 0.00000000 0.09839900 1.0
C C16 1 0.66666667 0.33333333 0.23493433 1.0
C C17 1 0.33333333 0.66666667 0.16666667 1.0
C C18 1 0.66666667 0.33333333 0.03032833 1.0
C C19 1 0.00000000 0.00000000 0.30300500 1.0
C C20 1 0.66666667 0.33333333 0.43173233 1.0
C C21 1 0.33333333 0.66666667 0.56826767 1.0
C C22 1 1.00000000 1.00000000 0.50000000 1.0
C C23 1 0.33333333 0.66666667 0.36366167 1.0
C C24 1 0.66666667 0.33333333 0.63633833 1.0
C C25 1 0.33333333 0.66666667 0.76506567 1.0
C C26 1 0.00000000 0.00000000 0.90160100 1.0
C C27 1 0.66666667 0.33333333 0.83333333 1.0
C C28 1 0.00000000 0.00000000 0.69699500 1.0
C C29 1 0.33333333 0.66666667 0.96967167 1.0
|
[
[
2.697363551110317,
1.572828308475157,
2.8597942414889617
],
[
0.8988165031807309,
0.5240984441067983,
5.111204068126125
],
[
3.5817794189971686,
2.0885297655162276,
8.088840610431642
],
[
1.783232371067582,
1.0397999011478676,
10.340250437068805
],
[
0,
0,
0
],
[
0.4408861581463831,
0.25708000319869606,
8.858508570414367
],
[
4.039709764031516,
2.3555482064243294,
4.341536108143403
],
[
2.2402979610889493,
1.3063141048115123,
6.600022339278885
],
[
3.1229529547783845,
1.8209887989662004,
11.843478174376171
],
[
1.3576429673995145,
0.7916394106568247,
1.3565665041815964
]
] |
[
[
3.0020075952842333,
0,
0.3668532192788818
],
[
1.4785883268936657,
2.612628209623025,
0.36685321927888176
],
[
0,
0,
12.46633824
]
] |
[
22,
22,
22,
22,
24,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.606004
| 0
| 0.05871
| 166
| 166
|
[
"C",
"Cr",
"Ti"
] |
mvc-12386
|
mvc-12386
|
Ca(FeO2)2
|
# generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23318212
_cell_length_b 6.22705453
_cell_length_c 6.19177313
_cell_angle_alpha 90.94439189
_cell_angle_beta 118.95181865
_cell_angle_gamma 119.23053457
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca2 Fe4 O8'
_cell_volume 173.16211258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24633500 0.12222900 0.87685800 1
Ca Ca1 1 0.75363600 0.87777500 0.12313600 1
Fe Fe2 1 0.50010800 0.00003100 0.50008800 1
Fe Fe3 1 0.50014500 0.50004700 0.50011800 1
Fe Fe4 1 0.99983200 0.49992100 0.99971900 1
Fe Fe5 1 0.00001200 0.49998300 0.50002500 1
O O6 1 0.03761300 0.73003000 0.26186500 1
O O7 1 0.45262500 0.72850600 0.69720200 1
O O8 1 0.48291100 0.74053700 0.28062900 1
O O9 1 0.96044300 0.69297700 0.74051900 1
O O10 1 0.51705600 0.25945900 0.71936300 1
O O11 1 0.54735400 0.27149800 0.30279700 1
O O12 1 0.03955700 0.30701300 0.25951700 1
O O13 1 0.96237400 0.26999400 0.73816500 1
|
# generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87981517
_cell_length_b 6.22705453
_cell_length_c 6.19177313
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.33964417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca4 Fe8 O16'
_cell_volume 346.37441814
_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 0.37587750 0.50000000 0.62313900 1.0
Ca Ca1 1 0.12412250 0.00000000 0.37686100 1.0
Ca Ca2 1 0.87587750 0.00000000 0.62313900 1.0
Ca Ca3 1 0.62412250 0.50000000 0.37686100 1.0
Fe Fe4 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.48023850 0.78973150 0.23813200 1.0
O O13 1 0.27273250 0.00000000 0.80279500 1.0
O O14 1 0.25758950 0.00000000 0.21936800 1.0
O O15 1 0.01976150 0.28973150 0.76186800 1.0
O O16 1 0.24241050 0.50000000 0.78063200 1.0
O O17 1 0.22726750 0.50000000 0.19720500 1.0
O O18 1 0.48023850 0.21026850 0.23813200 1.0
O O19 1 0.01976150 0.71026850 0.76186800 1.0
O O20 1 0.98023850 0.28973150 0.23813200 1.0
O O21 1 0.77273250 0.50000000 0.80279500 1.0
O O22 1 0.75758950 0.50000000 0.21936800 1.0
O O23 1 0.51976150 0.78973150 0.76186800 1.0
O O24 1 0.74241050 0.00000000 0.78063200 1.0
O O25 1 0.72726750 0.00000000 0.19720500 1.0
O O26 1 0.98023850 0.71026850 0.23813200 1.0
O O27 1 0.51976150 0.21026850 0.76186800 1.0
|
[
[
-0.9123767210357763,
4.500779699799688,
1.6594925103888347
],
[
4.530877227478061,
0.6267099264022353,
-1.4642367202716342
],
[
0.9090552060477901,
5.127351183428245,
-1.423187297527957
],
[
1.8086756568262172,
2.563514075144831,
0.09713321005464594
],
[
-0.8983739095391355,
2.5641601414219974,
-1.5204478490201048
],
[
1.8090643594241398,
2.56384223579355,
3.214079923787031
],
[
3.5133794109972527,
1.3842739114813796,
2.9654074545498186
],
[
1.1519945043089714,
1.3920882369290128,
1.6787530638306647
],
[
3.4306240717137686,
1.3303991624798792,
0.27797476206309724
],
[
0.8533695988628025,
1.5742635445595718,
-1.4647734792088098
],
[
0.18787287459974525,
3.7971314838031343,
-0.0827243603707258
],
[
2.466478912287333,
3.7354013892729108,
-1.4835321527897056
],
[
2.7648781597557126,
3.55329786678426,
1.6599318210907947
],
[
0.10496203872188445,
3.7431131645178195,
-2.7700826769027964
]
] |
[
[
5.41796919603349,
0,
-2.9972761441385765
],
[
-1.7995083954399635,
5.127510136242469,
-3.0408251276693514
],
[
0,
0,
6.233182120000001
]
] |
[
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.134496
| 0
| 0.054163
| 12
| 12
|
[
"Ca",
"Fe",
"O"
] |
mp-1094445
|
mp-1094445
|
MgZn
|
# generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31517109
_cell_length_b 5.31517109
_cell_length_c 5.69784473
_cell_angle_alpha 61.45260421
_cell_angle_beta 61.45260421
_cell_angle_gamma 54.75705642
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg3 Zn3'
_cell_volume 110.80482251
_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 0.00558200 0.30080300 0.01578500 1
Mg Mg1 1 0.69919700 0.99441800 0.98421500 1
Mg Mg2 1 0.46379900 0.53620100 0.50000000 1
Zn Zn3 1 0.34380200 0.65619800 0.00000000 1
Zn Zn4 1 0.80628700 0.81866700 0.50614200 1
Zn Zn5 1 0.18133300 0.19371300 0.49385800 1
|
# generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43961400
_cell_length_b 4.88854400
_cell_length_c 5.69784473
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.55893359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg6 Zn6'
_cell_volume 221.60964499
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.84680750 0.14761050 0.01578500 1.0
Mg Mg1 1 0.15319250 0.14761050 0.98421500 1.0
Mg Mg2 1 0.00000000 0.53620100 0.50000000 1.0
Mg Mg3 1 0.34680750 0.64761050 0.01578500 1.0
Mg Mg4 1 0.65319250 0.64761050 0.98421500 1.0
Mg Mg5 1 0.50000000 0.03620100 0.50000000 1.0
Zn Zn6 1 0.00000000 0.65619800 0.00000000 1.0
Zn Zn7 1 0.18752300 0.00619000 0.50614200 1.0
Zn Zn8 1 0.81247700 0.00619000 0.49385800 1.0
Zn Zn9 1 0.50000000 0.15619800 0.00000000 1.0
Zn Zn10 1 0.68752300 0.50619000 0.50614200 1.0
Zn Zn11 1 0.31247700 0.50619000 0.49385800 1.0
|
[
[
2.366320861052406,
3.0249612783522615,
2.3835597268965567
],
[
4.875318588448784,
1.437752497007729,
8.443183910520728
],
[
3.1300622937931717,
2.2313568876799943,
5.1771955176537325
],
[
2.890543846614509,
4.954607585716518e-16,
1.3910700290336946
],
[
4.941034491759245,
3.877669850265396,
6.712377638481193
],
[
1.0546939489910898,
0.585043925094593,
3.514773135071955
]
] |
[
[
4.404987285262236,
0,
2.119893734869192
],
[
1.5362074128965517,
4.462713775359989,
2.444441911714342
],
[
0,
0,
5.636570842531934
]
] |
[
12,
12,
12,
30,
30,
30
] |
[
1,
1,
1
] | -0.036781
| 0
| 0.071264
| 5
| 5
|
[
"Mg",
"Zn"
] |
mp-21014
|
mp-21014
|
DySnPd2
|
# generated using pymatgen
data_DySnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80807580
_cell_length_b 4.80807580
_cell_length_c 4.80807580
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnPd2
_chemical_formula_sum 'Dy1 Sn1 Pd2'
_cell_volume 78.59572392
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DySnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79964601
_cell_length_b 6.79964601
_cell_length_c 6.79964601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnPd2
_chemical_formula_sum 'Dy4 Sn4 Pd8'
_cell_volume 314.38289641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
0,
0,
0
],
[
2.7759438574141257,
1.9628887257706689,
4.8080758
],
[
1.387971928707062,
0.9814443628853335,
2.4040378999999987
],
[
4.163915786121189,
2.944333088656005,
7.212113700000001
]
] |
[
[
4.163915786121188,
0,
2.4040379000000005
],
[
1.3879719287070629,
3.9257774515413413,
2.4040379000000005
],
[
0,
0,
4.8080758
]
] |
[
66,
50,
46,
46
] |
[
1,
1,
1
] | -0.877251
| 0
| 0
| 225
| 225
|
[
"Dy",
"Pd",
"Sn"
] |
mp-4206
|
mp-4206
|
UAs2Pd
|
# generated using pymatgen
data_UAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99932200
_cell_length_b 3.99932200
_cell_length_c 9.54693000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAs2Pd
_chemical_formula_sum 'U2 As4 Pd2'
_cell_volume 152.69910184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.76426400 1
U U1 1 0.00000000 0.50000000 0.23573600 1
As As2 1 0.50000000 0.50000000 0.00000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.50000000 0.00000000 0.31060200 1
As As5 1 0.00000000 0.50000000 0.68939800 1
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99932200
_cell_length_b 3.99932200
_cell_length_c 9.54693000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAs2Pd
_chemical_formula_sum 'U2 As4 Pd2'
_cell_volume 152.69910184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.76426400 1.0
U U1 1 0.00000000 0.50000000 0.23573600 1.0
As As2 1 0.50000000 0.50000000 0.00000000 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.31060200 1.0
As As5 1 0.00000000 0.50000000 0.68939800 1.0
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.999661,
0,
7.296374909520001
],
[
-1.2244392215148976e-16,
1.999661,
2.2505550904800002
],
[
1.9996609999999997,
1.999661,
2.4488784430297953e-16
],
[
0,
0,
0
],
[
1.999661,
0,
2.9652955518599997
],
[
-1.2244392215148976e-16,
1.999661,
6.581634448139999
],
[
1.9996609999999997,
1.999661,
4.773465
],
[
0,
0,
4.773465
]
] |
[
[
3.999322,
0,
2.4488784430297953e-16
],
[
-2.4488784430297953e-16,
3.999322,
2.4488784430297953e-16
],
[
0,
0,
9.54693
]
] |
[
92,
92,
33,
33,
33,
33,
46,
46
] |
[
1,
1,
1
] | -0.65649
| 0
| 0
| 129
| 129
|
[
"U",
"As",
"Pd"
] |
mp-570690
|
mp-570690
|
SiC
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.81363697
_cell_length_b 22.81363697
_cell_length_c 22.81363674
_cell_angle_alpha 7.78713598
_cell_angle_beta 7.78713598
_cell_angle_gamma 7.78713589
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si9 C9'
_cell_volume 189.06743578
_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
Si Si0 1 0.88893600 0.88893600 0.88893600 1
Si Si1 1 0.51851700 0.51851700 0.51851700 1
Si Si2 1 0.14810400 0.14810400 0.14810400 1
Si Si3 1 0.29620100 0.29620100 0.29620100 1
Si Si4 1 0.59260200 0.59260200 0.59260200 1
Si Si5 1 0.99990600 0.99990600 0.99990600 1
Si Si6 1 0.44437700 0.44437700 0.44437700 1
Si Si7 1 0.37029300 0.37029300 0.37029300 1
Si Si8 1 0.74068900 0.74068900 0.74068900 1
C C9 1 0.39813300 0.39813300 0.39813300 1
C C10 1 0.76859900 0.76859900 0.76859900 1
C C11 1 0.32401000 0.32401000 0.32401000 1
C C12 1 0.02782900 0.02782900 0.02782900 1
C C13 1 0.47219500 0.47219500 0.47219500 1
C C14 1 0.91682300 0.91682300 0.91682300 1
C C15 1 0.17603600 0.17603600 0.17603600 1
C C16 1 0.54635600 0.54635600 0.54635600 1
C C17 1 0.62039200 0.62039200 0.62039200 1
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09824201
_cell_length_b 3.09824201
_cell_length_c 68.23020551
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si27 C27'
_cell_volume 567.20230562
_cell_formula_units_Z 27
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.11106400 1.0
Si Si1 1 0.33333333 0.66666667 0.14814967 1.0
Si Si2 1 0.66666667 0.33333333 0.18522933 1.0
Si Si3 1 0.66666667 0.33333333 0.03713233 1.0
Si Si4 1 0.33333333 0.66666667 0.07406467 1.0
Si Si5 1 0.00000000 0.00000000 0.00009400 1.0
Si Si6 1 0.33333333 0.66666667 0.22228967 1.0
Si Si7 1 0.33333333 0.66666667 0.29637367 1.0
Si Si8 1 0.00000000 0.00000000 0.25931100 1.0
Si Si9 1 0.66666667 0.33333333 0.44439733 1.0
Si Si10 1 0.00000000 0.00000000 0.48148300 1.0
Si Si11 1 0.33333333 0.66666667 0.51856267 1.0
Si Si12 1 0.33333333 0.66666667 0.37046567 1.0
Si Si13 1 0.00000000 0.00000000 0.40739800 1.0
Si Si14 1 0.66666667 0.33333333 0.33342733 1.0
Si Si15 1 0.00000000 0.00000000 0.55562300 1.0
Si Si16 1 0.00000000 0.00000000 0.62970700 1.0
Si Si17 1 0.66666667 0.33333333 0.59264433 1.0
Si Si18 1 0.33333333 0.66666667 0.77773067 1.0
Si Si19 1 0.66666667 0.33333333 0.81481633 1.0
Si Si20 1 0.00000000 0.00000000 0.85189600 1.0
Si Si21 1 0.00000000 0.00000000 0.70379900 1.0
Si Si22 1 0.66666667 0.33333333 0.74073133 1.0
Si Si23 1 0.33333333 0.66666667 0.66676067 1.0
Si Si24 1 0.66666667 0.33333333 0.88895633 1.0
Si Si25 1 0.66666667 0.33333333 0.96304033 1.0
Si Si26 1 0.33333333 0.66666667 0.92597767 1.0
C C27 1 0.33333333 0.66666667 0.26853367 1.0
C C28 1 0.00000000 0.00000000 0.23140100 1.0
C C29 1 0.66666667 0.33333333 0.00932333 1.0
C C30 1 0.66666667 0.33333333 0.30550433 1.0
C C31 1 0.33333333 0.66666667 0.19447167 1.0
C C32 1 0.00000000 0.00000000 0.08317700 1.0
C C33 1 0.66666667 0.33333333 0.15729733 1.0
C C34 1 0.33333333 0.66666667 0.12031067 1.0
C C35 1 0.33333333 0.66666667 0.04627467 1.0
C C36 1 0.00000000 0.00000000 0.60186700 1.0
C C37 1 0.66666667 0.33333333 0.56473433 1.0
C C38 1 0.33333333 0.66666667 0.34265667 1.0
C C39 1 0.33333333 0.66666667 0.63883767 1.0
C C40 1 0.00000000 0.00000000 0.52780500 1.0
C C41 1 0.66666667 0.33333333 0.41651033 1.0
C C42 1 0.33333333 0.66666667 0.49063067 1.0
C C43 1 0.00000000 0.00000000 0.45364400 1.0
C C44 1 0.00000000 0.00000000 0.37960800 1.0
C C45 1 0.66666667 0.33333333 0.93520033 1.0
C C46 1 0.33333333 0.66666667 0.89806767 1.0
C C47 1 0.00000000 0.00000000 0.67599000 1.0
C C48 1 0.00000000 0.00000000 0.97217100 1.0
C C49 1 0.66666667 0.33333333 0.86113833 1.0
C C50 1 0.33333333 0.66666667 0.74984367 1.0
C C51 1 0.00000000 0.00000000 0.82396400 1.0
C C52 1 0.66666667 0.33333333 0.78697733 1.0
C C53 1 0.66666667 0.33333333 0.71294133 1.0
|
[
[
4.115308985533727,
2.3833120824532923,
7.975351028544183
],
[
2.4004626533878612,
1.3901876299952232,
10.35766986930575
],
[
0.6856440981054736,
0.3970792640411261,
12.739580589173197
],
[
1.371255789870222,
0.794139760494285,
2.6660005793895536
],
[
2.7434374751897304,
1.5888157377876317,
5.318397128974616
],
[
4.629042075570218,
2.680831973412644,
0.42715509151851
],
[
2.0572332103374387,
1.1914120625830733,
15.400683717833127
],
[
1.714263018012816,
0.9927866358746604,
20.439888438015256
],
[
3.4290028721820147,
1.9858494234008377,
18.059134060681192
],
[
1.843147664553466,
1.0674280143040409,
18.546207489229143
],
[
3.558211582129915,
2.0606784777098897,
16.160691701463495
],
[
1.4999969226162324,
0.8686980253198108,
0.7744282552231395
],
[
0.12883372229093895,
0.07461188650543198,
20.920704012853136
],
[
2.1860160083786666,
1.2659944571645565,
13.508499212325518
],
[
4.24441121750496,
2.4580794718304526,
6.07847313275401
],
[
0.8149546565527949,
0.47196730219807476,
10.839641786677019
],
[
2.529342670451264,
1.4648263273406081,
8.464056940668671
],
[
2.872090647868059,
1.6633230620172468,
3.428117187639621
]
] |
[
[
3.0910910067854354,
0,
0.21038059875519416
],
[
1.5383862396459476,
2.681083995308203,
0.21038059875519416
],
[
0,
0,
22.81363674
]
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.196353
| 1.9611
| 0.008368
| 160
| 160
|
[
"Si",
"C"
] |
mp-22460
|
mp-22460
|
LiIn
|
# generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87877375
_cell_length_b 4.87877375
_cell_length_c 4.87877375
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn
_chemical_formula_sum 'Li2 In2'
_cell_volume 82.11396753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89962800
_cell_length_b 6.89962800
_cell_length_c 6.89962800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn
_chemical_formula_sum 'Li8 In8'
_cell_volume 328.45587082
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.75000000 0.75000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.75000000 1.0
Li Li6 1 0.00000000 0.00000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.25000000 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.25000000 0.25000000 0.75000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.25000000 0.75000000 0.25000000 1.0
In In12 1 0.00000000 0.00000000 0.50000000 1.0
In In13 1 0.75000000 0.25000000 0.25000000 1.0
In In14 1 0.00000000 0.50000000 0.00000000 1.0
In In15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
2.816761337877781,
1.9917510429974696,
4.878773750000001
],
[
1.4083806689388902,
0.995875521498735,
2.4393868750000003
],
[
0,
0,
0
],
[
4.225142006816672,
2.987626564496205,
7.318160625
]
] |
[
[
4.225142006816671,
0,
2.439386875
],
[
1.40838066893889,
3.98350208599494,
2.4393868750000003
],
[
0,
0,
4.87877375
]
] |
[
3,
3,
49,
49
] |
[
1,
1,
1
] | -0.254931
| 0
| 0
| 227
| 227
|
[
"Li",
"In"
] |
mp-36800
|
mp-36800
|
MgTaN2
|
# generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39255622
_cell_length_b 5.39255622
_cell_length_c 5.39255622
_cell_angle_alpha 132.79046118
_cell_angle_beta 132.79046118
_cell_angle_gamma 68.98340825
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaN2
_chemical_formula_sum 'Mg2 Ta2 N4'
_cell_volume 82.89417316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.25000000 0.75000000 0.50000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.75000000 0.25000000 0.50000000 1
N N4 1 0.74800900 0.74800900 0.00000000 1
N N5 1 0.25199100 0.25199100 0.00000000 1
N N6 1 0.00199100 0.50199100 0.50000000 1
N N7 1 0.49800900 0.99800900 0.50000000 1
|
# generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31863200
_cell_length_b 4.31863200
_cell_length_c 8.88917800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaN2
_chemical_formula_sum 'Mg4 Ta4 N8'
_cell_volume 165.78834660
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.25000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.75000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.25000000 1.0
N N8 1 0.50000000 0.50000000 0.75199100 1.0
N N9 1 0.00000000 0.00000000 0.74800900 1.0
N N10 1 0.00000000 0.50000000 0.99800900 1.0
N N11 1 0.00000000 0.50000000 0.50199100 1.0
N N12 1 0.00000000 0.00000000 0.25199100 1.0
N N13 1 0.50000000 0.50000000 0.24800900 1.0
N N14 1 0.50000000 0.00000000 0.49800900 1.0
N N15 1 0.50000000 0.00000000 0.00199100 1.0
|
[
[
1.6008050048058335,
1.9422337995690713,
-1.7292895625676867
],
[
0.42256277021778593,
2.9133506993536065,
0.9669885474855726
],
[
0,
0,
0
],
[
2.7790472393938805,
0.9711168997845356,
0.9669885473790549
],
[
2.394833101679614,
2.905616724363723,
0.0877566383185749
],
[
0.8067769079320535,
0.9788508747744198,
1.8462204565460525
],
[
-0.37146532665599385,
1.9499677745589552,
-0.8500576534006891
],
[
1.2165908670915655,
3.876733624148258,
2.7840347483718344
]
] |
[
[
3.9572894739819278,
0,
-1.729289562674204
],
[
-0.7556794643702613,
3.8844675991381417,
-1.7292895624611688
],
[
0,
0,
5.39255622
]
] |
[
12,
12,
73,
73,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.274541
| 0
| 0.037747
| 141
| 141
|
[
"Mg",
"Ta",
"N"
] |
mp-1215572
|
mp-1215572
|
YbSc(BO3)2
|
# generated using pymatgen
data_YbSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12398612
_cell_length_b 6.12398612
_cell_length_c 6.12398666
_cell_angle_alpha 47.29916422
_cell_angle_beta 47.29916422
_cell_angle_gamma 47.29915845
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSc(BO3)2
_chemical_formula_sum 'Yb1 Sc1 B2 O6'
_cell_volume 113.46127283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.75546200 0.75546200 0.75546200 1
B B3 1 0.24453800 0.24453800 0.24453800 1
O O4 1 0.48843100 0.72826500 0.04693100 1
O O5 1 0.72826500 0.04693100 0.48843100 1
O O6 1 0.04693100 0.48843100 0.72826500 1
O O7 1 0.27173500 0.95306900 0.51156900 1
O O8 1 0.95306900 0.51156900 0.27173500 1
O O9 1 0.51156900 0.27173500 0.95306900 1
|
# generated using pymatgen
data_YbSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91317439
_cell_length_b 4.91317439
_cell_length_c 16.28223026
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSc(BO3)2
_chemical_formula_sum 'Yb3 Sc3 B6 O18'
_cell_volume 340.38380042
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.33333333 1.0
Yb Yb2 1 0.33333333 0.66666667 0.66666667 1.0
Sc Sc3 1 0.33333333 0.66666667 0.16666667 1.0
Sc Sc4 1 1.00000000 0.00000000 0.50000000 1.0
Sc Sc5 1 0.66666667 0.33333333 0.83333333 1.0
B B6 1 0.00000000 0.00000000 0.24453800 1.0
B B7 1 0.66666667 0.33333333 0.08879533 1.0
B B8 1 0.66666667 0.33333333 0.57787133 1.0
B B9 1 0.33333333 0.66666667 0.42212867 1.0
B B10 1 0.33333333 0.66666667 0.91120467 1.0
B B11 1 0.00000000 0.00000000 0.75546200 1.0
O O12 1 0.70761133 0.73388867 0.24545767 1.0
O O13 1 0.26611133 0.97372267 0.24545767 1.0
O O14 1 0.02627733 0.29238867 0.24545767 1.0
O O15 1 0.40055533 0.35961067 0.08787567 1.0
O O16 1 0.64038933 0.04094467 0.08787567 1.0
O O17 1 0.95905533 0.59944467 0.08787567 1.0
O O18 1 0.37427800 0.06722200 0.57879100 1.0
O O19 1 0.93277800 0.30705600 0.57879100 1.0
O O20 1 0.69294400 0.62572200 0.57879100 1.0
O O21 1 0.06722200 0.69294400 0.42120900 1.0
O O22 1 0.30705600 0.37427800 0.42120900 1.0
O O23 1 0.62572200 0.93277800 0.42120900 1.0
O O24 1 0.04094467 0.40055533 0.91212433 1.0
O O25 1 0.59944467 0.64038933 0.91212433 1.0
O O26 1 0.35961067 0.95905533 0.91212433 1.0
O O27 1 0.73388867 0.02627733 0.75454233 1.0
O O28 1 0.97372267 0.70761133 0.75454233 1.0
O O29 1 0.29238867 0.26611133 0.75454233 1.0
|
[
[
0,
0,
0
],
[
3.1596379124304907,
2.058345126188288,
5.032873934167133
],
[
4.773972753201127,
3.1100030514409127,
7.470493155559866
],
[
1.5453030716598548,
1.0066872009356633,
2.5952547127744054
],
[
4.1659142074403235,
2.0107191366585435,
6.907500976351916
],
[
1.5357322648227905,
2.9980414266470277,
6.037357189612126
],
[
2.2835610804784943,
0.19320039023428479,
5.564673010792304
],
[
4.783543560038192,
1.118648825729549,
4.0283906787221415
],
[
4.035714744382488,
3.923489862142292,
4.501074857541965
],
[
2.1533616174206585,
2.1059711157180327,
3.158246891982351
]
] |
[
[
4.500546198735998,
0,
1.9708806041671354
],
[
1.8187296261249837,
4.116690252376577,
1.9708806041671354
],
[
0,
0,
6.12398666
]
] |
[
70,
21,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.196572
| 0
| 0.001534
| 148
| 148
|
[
"B",
"O",
"Sc",
"Yb"
] |
mp-28722
|
mp-28722
|
Pt(SCl3)2
|
# generated using pymatgen
data_Pt(SCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89485100
_cell_length_b 6.94917951
_cell_length_c 8.39910199
_cell_angle_alpha 104.09874853
_cell_angle_beta 96.99604780
_cell_angle_gamma 92.98101934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt(SCl3)2
_chemical_formula_sum 'Pt1 S2 Cl6'
_cell_volume 274.03642383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.50000000 0.50000000 1
S S1 1 0.21688800 0.27379700 0.29592100 1
S S2 1 0.78311200 0.72620300 0.70407900 1
Cl Cl3 1 0.59270400 0.98547300 0.71860100 1
Cl Cl4 1 0.22331000 0.37307900 0.66340500 1
Cl Cl5 1 0.77669000 0.62692100 0.33659500 1
Cl Cl6 1 0.25052500 0.32148500 0.06911200 1
Cl Cl7 1 0.74947500 0.67851500 0.93088800 1
Cl Cl8 1 0.40729600 0.01452700 0.28139900 1
|
# generated using pymatgen
data_Pt(SCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89485100
_cell_length_b 6.94917951
_cell_length_c 8.39910199
_cell_angle_alpha 104.09874853
_cell_angle_beta 96.99604780
_cell_angle_gamma 92.98101934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt(SCl3)2
_chemical_formula_sum 'Pt1 S2 Cl6'
_cell_volume 274.03642385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.50000000 0.50000000 1.0
S S1 1 0.21688800 0.27379700 0.29592100 1.0
S S2 1 0.78311200 0.72620300 0.70407900 1.0
Cl Cl3 1 0.59270400 0.98547300 0.71860100 1.0
Cl Cl4 1 0.22331000 0.37307900 0.66340500 1.0
Cl Cl5 1 0.77669000 0.62692100 0.33659500 1.0
Cl Cl6 1 0.25052500 0.32148500 0.06911200 1.0
Cl Cl7 1 0.74947500 0.67851500 0.93088800 1.0
Cl Cl8 1 0.40729600 0.01452700 0.28139900 1.0
|
[
[
2.1432871797930897,
3.357774892536184,
3.055063801872083
],
[
0.8971641353466268,
1.8386973845034593,
1.892685323632117
],
[
3.389410224239552,
4.876852400568909,
4.217442280112049
],
[
2.316071768622733,
6.617992993344623,
4.014048392686063
],
[
0.8715921685147,
2.505430598265014,
4.807329831778228
],
[
3.4149821910714793,
4.210119186807354,
1.3027977719659385
],
[
1.0333168214340602,
2.1589485226539904,
-0.11308604397672296
],
[
3.253257538152119,
4.556601262418377,
6.22321364772089
],
[
1.9705025909634457,
0.0975567917277463,
2.0960792110581035
]
] |
[
[
4.858406659491298,
0,
-0.5961971512944454
],
[
-0.5718322999051186,
6.715549785072368,
-1.6927772349613888
],
[
0,
0,
8.39910199
]
] |
[
78,
16,
16,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.807639
| 1.8451
| 0.027997
| 2
| 2
|
[
"Pt",
"S",
"Cl"
] |
mp-1226767
|
mp-1226767
|
Ce2CoRu3
|
# generated using pymatgen
data_Ce2CoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26905226
_cell_length_b 5.26905226
_cell_length_c 5.26905295
_cell_angle_alpha 60.24079710
_cell_angle_beta 60.24079710
_cell_angle_gamma 60.24079588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CoRu3
_chemical_formula_sum 'Ce2 Co1 Ru3'
_cell_volume 104.00244180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62489100 0.62489100 0.62489100 1
Ce Ce1 1 0.37510900 0.37510900 0.37510900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.00000000 0.50000000 0.00000000 1
Ru Ru4 1 0.50000000 0.00000000 0.00000000 1
Ru Ru5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce2CoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28821823
_cell_length_b 5.28821823
_cell_length_c 12.88295265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CoRu3
_chemical_formula_sum 'Ce6 Co3 Ru9'
_cell_volume 312.00731747
_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 0.33333333 0.66666667 0.29155767 1.0
Ce Ce1 1 0.33333333 0.66666667 0.04177567 1.0
Ce Ce2 1 0.00000000 0.00000000 0.62489100 1.0
Ce Ce3 1 0.00000000 0.00000000 0.37510900 1.0
Ce Ce4 1 0.66666667 0.33333333 0.95822433 1.0
Ce Ce5 1 0.66666667 0.33333333 0.70844233 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.66666667 0.33333333 0.33333333 1.0
Co Co8 1 0.33333333 0.66666667 0.66666667 1.0
Ru Ru9 1 0.83333333 0.16666667 0.16666667 1.0
Ru Ru10 1 0.33333333 0.16666667 0.16666667 1.0
Ru Ru11 1 0.16666667 0.33333333 0.83333333 1.0
Ru Ru12 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.83333333 0.66666667 0.16666667 1.0
Ru Ru15 1 0.16666667 0.83333333 0.83333333 1.0
Ru Ru16 1 0.66666667 0.83333333 0.83333333 1.0
Ru Ru17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.2849616178294885,
1.6186637492099367,
3.938533396752686
],
[
3.806498778560596,
2.696518635670022,
6.56117041401348
],
[
0,
0,
0
],
[
3.804377942049914,
4.315182384879959,
9.192041095574623
],
[
0.7586477438548717,
2.1575911924399795,
1.3076627151915414
],
[
0,
0,
2.634526475
]
] |
[
[
4.574164908680341,
0,
2.6153254303830833
],
[
1.5172954877097433,
4.315182384879959,
2.6153254303830824
],
[
0,
0,
5.26905295
]
] |
[
58,
58,
27,
44,
44,
44
] |
[
1,
1,
1
] | -0.278613
| 0
| 0
| 166
| 166
|
[
"Ce",
"Co",
"Ru"
] |
mp-28483
|
mp-28483
|
WBr6
|
# generated using pymatgen
data_WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44515593
_cell_length_b 7.44515593
_cell_length_c 7.44515603
_cell_angle_alpha 55.84985134
_cell_angle_beta 55.84985134
_cell_angle_gamma 55.84984207
_symmetry_Int_Tables_number 1
_chemical_formula_structural WBr6
_chemical_formula_sum 'W1 Br6'
_cell_volume 263.73827834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.08060800 0.36415600 0.78346500 1
Br Br2 1 0.63584400 0.21653500 0.91939200 1
Br Br3 1 0.21653500 0.91939200 0.63584400 1
Br Br4 1 0.91939200 0.63584400 0.21653500 1
Br Br5 1 0.36415600 0.78346500 0.08060800 1
Br Br6 1 0.78346500 0.08060800 0.36415600 1
|
# generated using pymatgen
data_WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97334456
_cell_length_b 6.97334456
_cell_length_c 18.78804181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WBr6
_chemical_formula_sum 'W3 Br18'
_cell_volume 791.21479355
_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
W W0 1 0.00000000 0.00000000 0.00000000 1.0
W W1 1 0.66666667 0.33333333 0.33333333 1.0
W W2 1 0.33333333 0.66666667 0.66666667 1.0
Br Br3 1 0.95927800 0.33786500 0.25725700 1.0
Br Br4 1 0.00453167 0.71192033 0.07607633 1.0
Br Br5 1 0.28807967 0.29261133 0.07607633 1.0
Br Br6 1 0.70738867 0.99546833 0.07607633 1.0
Br Br7 1 0.66213500 0.62141300 0.25725700 1.0
Br Br8 1 0.37858700 0.04072200 0.25725700 1.0
Br Br9 1 0.62594467 0.67119833 0.59059033 1.0
Br Br10 1 0.67119833 0.04525367 0.40940967 1.0
Br Br11 1 0.95474633 0.62594467 0.40940967 1.0
Br Br12 1 0.37405533 0.32880167 0.40940967 1.0
Br Br13 1 0.32880167 0.95474633 0.59059033 1.0
Br Br14 1 0.04525367 0.37405533 0.59059033 1.0
Br Br15 1 0.29261133 0.00453167 0.92392367 1.0
Br Br16 1 0.33786500 0.37858700 0.74274300 1.0
Br Br17 1 0.62141300 0.95927800 0.74274300 1.0
Br Br18 1 0.04072200 0.66213500 0.74274300 1.0
Br Br19 1 0.99546833 0.28807967 0.92392367 1.0
Br Br20 1 0.71192033 0.70738867 0.92392367 1.0
|
[
[
0,
0,
0
],
[
2.422269595499966,
0.46344620783899293,
7.198428820337111
],
[
2.7426949029232413,
3.655710234433016,
4.48282901072007
],
[
6.144400414803759,
1.2449424947203296,
5.4088165028363315
],
[
5.954341759716848,
5.285936084724932,
6.778160985364076
],
[
5.633916452293572,
2.0936720581309083,
9.493760794981116
],
[
2.232210940413054,
4.504439797843595,
8.567773302864856
]
] |
[
[
6.161382578535729,
0,
3.265716887850594
],
[
2.2152287766810845,
5.749382292563925,
3.265716887850594
],
[
0,
0,
7.44515603
]
] |
[
74,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.934523
| 1.1328
| 0
| 148
| 148
|
[
"Br",
"W"
] |
mp-1221339
|
mp-1221339
|
Na2MnCoNiO6
|
# generated using pymatgen
data_Na2MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16595127
_cell_length_b 7.16595127
_cell_length_c 6.63987326
_cell_angle_alpha 68.94621922
_cell_angle_beta 68.94621922
_cell_angle_gamma 23.52041931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnCoNiO6
_chemical_formula_sum 'Na2 Mn1 Co1 Ni1 O6'
_cell_volume 126.57819664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45128600 0.45128600 0.61167000 1
Na Na1 1 0.20994900 0.20994900 0.06065300 1
Mn Mn2 1 0.33335600 0.33335600 0.33634400 1
Co Co3 1 0.66143600 0.66143600 0.66036900 1
Ni Ni4 1 0.99884600 0.99884600 0.00565800 1
O O5 1 0.40249500 0.40249500 0.02263900 1
O O6 1 0.06891900 0.06891900 0.66410000 1
O O7 1 0.74267400 0.74267400 0.32135800 1
O O8 1 0.26387400 0.26387400 0.64698300 1
O O9 1 0.92192300 0.92192300 0.34780000 1
O O10 1 0.59375100 0.59375100 0.98909400 1
|
# generated using pymatgen
data_Na2MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03106400
_cell_length_b 2.92107400
_cell_length_c 6.63987326
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.52742976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnCoNiO6
_chemical_formula_sum 'Na4 Mn2 Co2 Ni2 O12'
_cell_volume 253.15639344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45128600 0.00000000 0.38833000 1.0
Na Na1 1 0.20994900 0.00000000 0.93934700 1.0
Na Na2 1 0.95128600 0.50000000 0.38833000 1.0
Na Na3 1 0.70994900 0.50000000 0.93934700 1.0
Mn Mn4 1 0.33333333 0.00000000 0.66365600 1.0
Mn Mn5 1 0.83333333 0.50000000 0.66365600 1.0
Co Co6 1 0.16143600 0.50000000 0.33963100 1.0
Co Co7 1 0.66143600 0.00000000 0.33963100 1.0
Ni Ni8 1 0.49884600 0.50000000 0.99434200 1.0
Ni Ni9 1 0.99884600 0.00000000 0.99434200 1.0
O O10 1 0.40249500 0.00000000 0.97736100 1.0
O O11 1 0.06891900 0.00000000 0.33590000 1.0
O O12 1 0.24267400 0.50000000 0.67864200 1.0
O O13 1 0.26387400 0.00000000 0.35301700 1.0
O O14 1 0.42192300 0.50000000 0.65220000 1.0
O O15 1 0.09375100 0.50000000 0.01090600 1.0
O O16 1 0.90249500 0.50000000 0.97736100 1.0
O O17 1 0.56891900 0.50000000 0.33590000 1.0
O O18 1 0.74267400 0.00000000 0.67864200 1.0
O O19 1 0.76387400 0.50000000 0.35301700 1.0
O O20 1 0.92192300 0.00000000 0.65220000 1.0
O O21 1 0.59375100 0.00000000 0.01090600 1.0
|
[
[
1.2654377843124212,
3.7780953600314664,
-1.0875573175508477
],
[
2.229234941160925,
0.37463471785764946,
3.5419384049581635
],
[
1.7394791076157485,
2.077492284686879,
1.1894490659305492
],
[
0.6402759651262424,
4.078893937594813,
3.0754965614026943
],
[
0.0004904326802476317,
0.034947706356464,
0.002355740499182572
],
[
1.6974774532690746,
0.13983406224884717,
0.9876986480604196
],
[
2.3328785419059592,
4.101939164250163,
4.039779265874904
],
[
0.5763057224960249,
1.9849284233475428,
2.7682223984524423
],
[
1.783854573578705,
3.9962127786539114,
1.402601831945756
],
[
0.05056598301761946,
2.1482524338596694,
0.2428882472013014
],
[
0.6705958693484029,
6.109326028798148,
3.22113495212212
]
] |
[
[
2.859758232494492,
0,
-0.5953622206304845
],
[
-0.49659390598290154,
6.176688999021476,
-2.385335282674271
],
[
0,
0,
7.16595127
]
] |
[
11,
11,
25,
27,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.544589
| 0
| 0.060981
| 8
| 8
|
[
"Co",
"Mn",
"Na",
"Ni",
"O"
] |
mp-1040443
|
mp-1040443
|
KBaBiTeO6
|
# generated using pymatgen
data_KBaBiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04757400
_cell_length_b 6.07679300
_cell_length_c 8.58621212
_cell_angle_alpha 89.99057773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaBiTeO6
_chemical_formula_sum 'K2 Ba2 Bi2 Te2 O12'
_cell_volume 315.54204901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.75634800 0.00060900 1
K K1 1 0.75000000 0.24365200 0.99939100 1
Ba Ba2 1 0.25000000 0.75441100 0.49979000 1
Ba Ba3 1 0.75000000 0.24558900 0.50021000 1
Bi Bi4 1 0.75000000 0.74775600 0.76509400 1
Bi Bi5 1 0.25000000 0.25224400 0.23490600 1
Te Te6 1 0.25000000 0.25207200 0.74516300 1
Te Te7 1 0.75000000 0.74792800 0.25483700 1
O O8 1 0.25000000 0.28938100 0.97029600 1
O O9 1 0.25000000 0.21935700 0.51369300 1
O O10 1 0.75000000 0.78064300 0.48630700 1
O O11 1 0.75000000 0.71061900 0.02970400 1
O O12 1 0.47978300 0.48073600 0.71909700 1
O O13 1 0.01930200 0.02394100 0.75283600 1
O O14 1 0.48069800 0.02394100 0.75283600 1
O O15 1 0.02021700 0.48073600 0.71909700 1
O O16 1 0.98069800 0.97605900 0.24716400 1
O O17 1 0.52021700 0.51926400 0.28090300 1
O O18 1 0.97978300 0.51926400 0.28090300 1
O O19 1 0.51930200 0.97605900 0.24716400 1
|
# generated using pymatgen
data_KBaBiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07679300
_cell_length_b 6.04757400
_cell_length_c 8.58621212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00942227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaBiTeO6
_chemical_formula_sum 'K2 Ba2 Bi2 Te2 O12'
_cell_volume 315.54204915
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24365200 0.75000000 0.00060900 1.0
K K1 1 0.75634800 0.25000000 0.99939100 1.0
Ba Ba2 1 0.24558900 0.75000000 0.49979000 1.0
Ba Ba3 1 0.75441100 0.25000000 0.50021000 1.0
Bi Bi4 1 0.25224400 0.25000000 0.76509400 1.0
Bi Bi5 1 0.74775600 0.75000000 0.23490600 1.0
Te Te6 1 0.74792800 0.75000000 0.74516300 1.0
Te Te7 1 0.25207200 0.25000000 0.25483700 1.0
O O8 1 0.71061900 0.75000000 0.97029600 1.0
O O9 1 0.78064300 0.75000000 0.51369300 1.0
O O10 1 0.21935700 0.25000000 0.48630700 1.0
O O11 1 0.28938100 0.25000000 0.02970400 1.0
O O12 1 0.51926400 0.52021700 0.71909700 1.0
O O13 1 0.97605900 0.98069800 0.75283600 1.0
O O14 1 0.97605900 0.51930200 0.75283600 1.0
O O15 1 0.51926400 0.97978300 0.71909700 1.0
O O16 1 0.02394100 0.01930200 0.24716400 1.0
O O17 1 0.48073600 0.47978300 0.28090300 1.0
O O18 1 0.48073600 0.02021700 0.28090300 1.0
O O19 1 0.02394100 0.48069800 0.24716400 1.0
|
[
[
1.5118934999999998,
4.596170169815316,
0.005984841692474545
],
[
4.5356805,
1.4806227480152543,
8.581226604690878
],
[
1.5118934999999998,
4.584399421933479,
4.292056858270991
],
[
4.5356805,
1.4923934958970921,
4.295154588112362
],
[
4.5356805,
4.543958365065317,
6.57000662803839
],
[
1.5118935,
1.5328345527652547,
2.017204818344962
],
[
1.5118935,
1.5317893443833879,
6.398379484175665
],
[
4.5356805,
4.545003573447183,
2.188831962207687
],
[
1.5118935,
1.7585084113547285,
8.331456461255662
],
[
1.5118935,
1.3329870640765604,
4.4108962717966325
],
[
4.5356805,
4.74380585375401,
4.176315174586718
],
[
4.5356805,
4.318284506475843,
0.2557549851276905
],
[
2.901523196442,
2.921333120146197,
6.174799789023867
],
[
0.11673027334799999,
0.1454844992457817,
6.464033512445264
],
[
2.907056726652,
0.1454844992457817,
6.464033512445264
],
[
0.12226380355799982,
2.921333120146197,
6.174799789023867
],
[
5.930843726651999,
5.9313084185847895,
2.1231779339380874
],
[
3.1460508035580004,
3.1554597976843732,
2.4124116573594847
],
[
5.925310196442,
3.1554597976843732,
2.4124116573594847
],
[
3.140517273348,
5.9313084185847895,
2.123177933938087
]
] |
[
[
6.047574,
0,
3.7030710708533775e-16
],
[
-3.720962497951257e-16,
6.076792917830571,
0.0009993263833505907
],
[
0,
0,
8.58621212
]
] |
[
19,
19,
56,
56,
83,
83,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.076637
| 1.5986
| 0
| 11
| 11
|
[
"Ba",
"Bi",
"K",
"O",
"Te"
] |
mp-38725
|
mp-38725
|
NaBH4
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33260400
_cell_length_b 4.33260400
_cell_length_c 5.89382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 110.63559118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.50000000 0.50000000 0.00000000 1
B B3 1 0.00000000 0.00000000 0.50000000 1
H H4 1 0.00000000 0.23168200 0.38060300 1
H H5 1 0.00000000 0.76831800 0.38060300 1
H H6 1 0.23168200 0.00000000 0.61939700 1
H H7 1 0.50000000 0.26831800 0.11939700 1
H H8 1 0.26831800 0.50000000 0.88060300 1
H H9 1 0.76831800 0.00000000 0.61939700 1
H H10 1 0.73168200 0.50000000 0.88060300 1
H H11 1 0.50000000 0.73168200 0.11939700 1
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33260400
_cell_length_b 4.33260400
_cell_length_c 5.89382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 110.63559118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.50000000 0.50000000 0.00000000 1.0
B B3 1 0.00000000 0.00000000 0.50000000 1.0
H H4 1 0.00000000 0.23168200 0.38060300 1.0
H H5 1 0.00000000 0.76831800 0.38060300 1.0
H H6 1 0.23168200 0.00000000 0.61939700 1.0
H H7 1 0.50000000 0.26831800 0.11939700 1.0
H H8 1 0.26831800 0.50000000 0.88060300 1.0
H H9 1 0.76831800 0.00000000 0.61939700 1.0
H H10 1 0.73168200 0.50000000 0.88060300 1.0
H H11 1 0.50000000 0.73168200 0.11939700 1.0
|
[
[
2.166302,
2.166302,
2.9469100000000004
],
[
0,
0,
0
],
[
2.166302,
2.166302,
2.6529548102865097e-16
],
[
0,
0,
2.94691
],
[
-6.146418763567991e-17,
1.003786359928,
2.24320557346
],
[
-2.0383129339297104e-16,
3.3288176400719998,
2.2432055734600005
],
[
1.003786359928,
0,
3.65061442654
],
[
2.166302,
1.162515640072,
0.7037044265400002
],
[
1.1625156400719998,
2.166302,
5.19011557346
],
[
3.3288176400719998,
0,
3.65061442654
],
[
3.170088359928,
2.166302,
5.19011557346
],
[
2.166302,
3.170088359928,
0.7037044265400003
]
] |
[
[
4.332604,
0,
2.6529548102865097e-16
],
[
-2.6529548102865097e-16,
4.332604,
2.6529548102865097e-16
],
[
0,
0,
5.89382
]
] |
[
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.440164
| 6.6478
| 0
| 137
| 137
|
[
"Na",
"B",
"H"
] |
mp-1218497
|
mp-1218497
|
Sr4Mn2Cu3(SeO)4
|
# generated using pymatgen
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45830294
_cell_length_b 9.45830294
_cell_length_c 5.81079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.22250899
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Mn2Cu3(SeO)4
_chemical_formula_sum 'Sr4 Mn2 Cu3 Se4 O4'
_cell_volume 303.91308677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40585900 0.09560700 0.74979400 1
Sr Sr1 1 0.90439300 0.59414100 0.25020600 1
Sr Sr2 1 0.09560700 0.40585900 0.25020600 1
Sr Sr3 1 0.59414100 0.90439300 0.74979400 1
Mn Mn4 1 0.50000000 0.00000000 0.25075300 1
Mn Mn5 1 0.00000000 0.50000000 0.74924700 1
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
Se Se9 1 0.16928000 0.33014700 0.75043800 1
Se Se10 1 0.66985300 0.83072000 0.24956200 1
Se Se11 1 0.33014700 0.16928000 0.24956200 1
Se Se12 1 0.83072000 0.66985300 0.75043800 1
O O13 1 0.24895300 0.75104700 0.50000000 1
O O14 1 0.75001700 0.24998300 0.00000000 1
O O15 1 0.75104700 0.24895300 0.50000000 1
O O16 1 0.24998300 0.75001700 0.00000000 1
|
# generated using pymatgen
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81060800
_cell_length_b 18.00207801
_cell_length_c 5.81079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Mn2Cu3(SeO)4
_chemical_formula_sum 'Sr8 Mn4 Cu6 Se8 O8'
_cell_volume 607.82617423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25073300 0.84487400 0.74979400 1.0
Sr Sr1 1 0.74926700 0.84487400 0.25020600 1.0
Sr Sr2 1 0.75073300 0.65512600 0.25020600 1.0
Sr Sr3 1 0.24926700 0.65512600 0.74979400 1.0
Sr Sr4 1 0.75073300 0.34487400 0.74979400 1.0
Sr Sr5 1 0.24926700 0.34487400 0.25020600 1.0
Sr Sr6 1 0.25073300 0.15512600 0.25020600 1.0
Sr Sr7 1 0.74926700 0.15512600 0.74979400 1.0
Mn Mn8 1 0.25000000 0.75000000 0.25075300 1.0
Mn Mn9 1 0.75000000 0.75000000 0.74924700 1.0
Mn Mn10 1 0.75000000 0.25000000 0.25075300 1.0
Mn Mn11 1 0.25000000 0.25000000 0.74924700 1.0
Cu Cu12 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu16 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.50000000 1.0
Se Se18 1 0.74971350 0.58043350 0.75043800 1.0
Se Se19 1 0.25028650 0.58043350 0.24956200 1.0
Se Se20 1 0.24971350 0.91956650 0.24956200 1.0
Se Se21 1 0.75028650 0.91956650 0.75043800 1.0
Se Se22 1 0.24971350 0.08043350 0.75043800 1.0
Se Se23 1 0.75028650 0.08043350 0.24956200 1.0
Se Se24 1 0.74971350 0.41956650 0.24956200 1.0
Se Se25 1 0.25028650 0.41956650 0.75043800 1.0
O O26 1 0.00000000 0.75104700 0.50000000 1.0
O O27 1 0.50000000 0.74998300 0.00000000 1.0
O O28 1 0.50000000 0.74895300 0.50000000 1.0
O O29 1 0.00000000 0.75001700 0.00000000 1.0
O O30 1 0.50000000 0.25104700 0.50000000 1.0
O O31 1 0.00000000 0.24998300 0.00000000 1.0
O O32 1 0.00000000 0.24895300 0.50000000 1.0
O O33 1 0.50000000 0.25001700 0.00000000 1.0
|
[
[
2.244275573512941,
4.356895477259999,
2.2100629419971396
],
[
5.001015423474874,
1.45389452274,
1.3202581856877953
],
[
0.5286773356186554,
1.45389452274,
6.353202082981174
],
[
3.28541718558059,
4.356895477259999,
5.4633973266718305
],
[
2.7648463795467646,
1.45707302487,
3.836730134334485
],
[
7.824907310863714e-16,
4.35371697513,
4.72915147
],
[
2.7648463795467646,
2.905395,
-0.8924213356655146
],
[
2.764846379546765,
5.81079,
-0.8924213356655145
],
[
4.67223150575725e-16,
2.905395,
1.7790413435043621e-16
],
[
0.9360663902593533,
4.36063762602,
7.634635953548103
],
[
3.7040812837570782,
1.45015237398,
6.741191903031915
],
[
1.8256114753364514,
1.4501523739800002,
0.9322683656370545
],
[
4.593626368834178,
4.36063762602,
0.038824315120866995
],
[
1.376633601454612,
2.905395,
4.265003846087765
],
[
4.147363574097052,
5.81079,
3.390810706476276
],
[
4.153059157638918,
2.905395,
3.408456422581203
],
[
1.3823291849964785,
5.81079,
4.282649562192695
]
] |
[
[
5.529692759093528,
0,
-1.78484267133103
],
[
9.3444630115145e-16,
5.81079,
3.5580826870087243e-16
],
[
0,
0,
9.45830294
]
] |
[
38,
38,
38,
38,
25,
25,
29,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.858766
| 0
| 0.002125
| 21
| 21
|
[
"Cu",
"Mn",
"O",
"Se",
"Sr"
] |
mp-1106288
|
mp-1106288
|
Zr5Sb3Se
|
# generated using pymatgen
data_Zr5Sb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56386916
_cell_length_b 8.56386916
_cell_length_c 6.18074000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3Se
_chemical_formula_sum 'Zr10 Sb6 Se2'
_cell_volume 392.56464305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73916700 0.73916700 0.25000000 1
Zr Zr1 1 0.26083300 0.00000000 0.25000000 1
Zr Zr2 1 0.00000000 0.26083300 0.25000000 1
Zr Zr3 1 0.26083300 0.26083300 0.75000000 1
Zr Zr4 1 0.73916700 0.00000000 0.75000000 1
Zr Zr5 1 0.00000000 0.73916700 0.75000000 1
Zr Zr6 1 0.66666700 0.33333300 0.50000000 1
Zr Zr7 1 0.33333300 0.66666700 0.50000000 1
Zr Zr8 1 0.33333300 0.66666700 0.00000000 1
Zr Zr9 1 0.66666700 0.33333300 0.00000000 1
Sb Sb10 1 0.39515600 0.39515600 0.25000000 1
Sb Sb11 1 0.60484400 0.00000000 0.25000000 1
Sb Sb12 1 0.00000000 0.60484400 0.25000000 1
Sb Sb13 1 0.60484400 0.60484400 0.75000000 1
Sb Sb14 1 0.39515600 0.00000000 0.75000000 1
Sb Sb15 1 0.00000000 0.39515600 0.75000000 1
Se Se16 1 0.00000000 0.00000000 0.50000000 1
Se Se17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr5Sb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56386916
_cell_length_b 8.56386916
_cell_length_c 6.18074000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3Se
_chemical_formula_sum 'Zr10 Sb6 Se2'
_cell_volume 392.56461763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73916700 0.73916700 0.25000000 1.0
Zr Zr1 1 0.26083300 0.00000000 0.25000000 1.0
Zr Zr2 1 0.00000000 0.26083300 0.25000000 1.0
Zr Zr3 1 0.26083300 0.26083300 0.75000000 1.0
Zr Zr4 1 0.73916700 0.00000000 0.75000000 1.0
Zr Zr5 1 0.00000000 0.73916700 0.75000000 1.0
Zr Zr6 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr7 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr8 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr9 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb10 1 0.39515600 0.39515600 0.25000000 1.0
Sb Sb11 1 0.60484400 0.00000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.60484400 0.25000000 1.0
Sb Sb13 1 0.60484400 0.60484400 0.75000000 1.0
Sb Sb14 1 0.39515600 0.00000000 0.75000000 1.0
Sb Sb15 1 0.00000000 0.39515600 0.75000000 1.0
Se Se16 1 0.00000000 0.00000000 0.50000000 1.0
Se Se17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.635555000000001,
1.9344754394086547,
7.446999097560331
],
[
4.635555000000002,
5.482053295102146,
3.1650641138620665
],
[
4.635555000000003,
7.416528734510801,
-2.0481957393570394
],
[
1.545185000000002,
5.482053295102145,
-3.1650653615276516
],
[
1.5451850000000007,
1.9344754394086565,
1.1168696221706096
],
[
1.545185000000003,
7.416528734510799,
2.048194051422402
],
[
3.090370000000001,
2.472176244836935,
4.281934298677558
],
[
3.090370000000002,
4.944352489673867,
-5.62644880030436e-7
],
[
1.8929793178426902e-15,
4.944352489673867,
-5.62644880030436e-7
],
[
6.180740000000001,
2.472176244836935,
4.281934298677558
],
[
4.635555000000002,
4.48584290589645,
5.97396621042591
],
[
4.635555000000001,
2.9306858286143505,
1.6920318073957281
],
[
4.635555000000003,
7.4165287345108,
0.8978694542437221
],
[
1.5451850000000005,
2.9306858286143496,
-1.6920324743932293
],
[
1.5451850000000018,
4.485842905896452,
2.5899019286369493
],
[
1.545185000000003,
7.4165287345108,
-0.8978711421783585
],
[
3.09037,
0,
1.892305864340503e-16
],
[
0,
0,
0
]
] |
[
[
6.18074,
0,
3.784611728681006e-16
],
[
2.839468976764035e-15,
7.416528734510801,
-4.28193542396732
],
[
0,
0,
8.56386916
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
34,
34
] |
[
1,
1,
1
] | -0.954671
| 0
| 0
| 193
| 193
|
[
"Sb",
"Se",
"Zr"
] |
mp-1228079
|
mp-1228079
|
Ba3Sr(SnO3)4
|
# generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(SnO3)4
_chemical_formula_sum 'Ba3 Sr1 Sn4 O12'
_cell_volume 290.44219493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.24965600 1
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1
Ba Ba2 1 0.50000000 0.00000000 0.75034400 1
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.75083800 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.00000000 0.50000000 0.24916200 1
O O8 1 0.00000000 0.25013100 0.62516400 1
O O9 1 0.00000000 0.74736000 0.87655300 1
O O10 1 0.00000000 0.25264000 0.12344700 1
O O11 1 0.00000000 0.74986900 0.37483600 1
O O12 1 0.00000000 0.25013100 0.37483600 1
O O13 1 0.00000000 0.74986900 0.62516400 1
O O14 1 0.00000000 0.25264000 0.87655300 1
O O15 1 0.00000000 0.74736000 0.12344700 1
O O16 1 0.50000000 0.00000000 0.50000000 1
O O17 1 0.50000000 0.50000000 0.75155800 1
O O18 1 0.50000000 0.00000000 0.00000000 1
O O19 1 0.50000000 0.50000000 0.24844200 1
|
# generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(SnO3)4
_chemical_formula_sum 'Ba3 Sr1 Sn4 O12'
_cell_volume 290.44219493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.24965600 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75034400 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.75083800 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.24916200 1.0
O O8 1 0.00000000 0.25013100 0.62516400 1.0
O O9 1 0.00000000 0.74736000 0.87655300 1.0
O O10 1 0.00000000 0.25264000 0.12344700 1.0
O O11 1 0.00000000 0.74986900 0.37483600 1.0
O O12 1 0.00000000 0.25013100 0.37483600 1.0
O O13 1 0.00000000 0.74986900 0.62516400 1.0
O O14 1 0.00000000 0.25264000 0.87655300 1.0
O O15 1 0.00000000 0.74736000 0.12344700 1.0
O O16 1 0.50000000 0.00000000 0.50000000 1.0
O O17 1 0.50000000 0.50000000 0.75155800 1.0
O O18 1 0.50000000 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.50000000 0.24844200 1.0
|
[
[
2.085689,
0,
2.94572609584
],
[
2.085689,
2.9505285,
5.89957
],
[
2.085689,
0,
8.85341390416
],
[
2.085689,
2.9505285,
3.0837938205924424e-16
],
[
0,
0,
5.89957
],
[
-1.8066776416590206e-16,
2.9505285,
8.85924267932
],
[
0,
0,
0
],
[
-1.8066776416590206e-16,
2.9505285,
2.93989732068
],
[
-9.038121703716249e-17,
1.4760372884669999,
7.376397558960001
],
[
-2.7004772045405713e-16,
4.41021395952,
10.34257156442
],
[
-9.128780787774698e-17,
1.4908430404799997,
1.4565684355800002
],
[
-2.709543112946416e-16,
4.4250197115329994,
4.4227424410400005
],
[
-9.038121703716249e-17,
1.4760372884669999,
4.42274244104
],
[
-2.709543112946416e-16,
4.4250197115329994,
7.376397558960001
],
[
-9.128780787774698e-17,
1.4908430404799997,
10.34257156442
],
[
-2.7004772045405713e-16,
4.41021395952,
1.4565684355800002
],
[
2.085689,
0,
5.89957
],
[
2.085689,
2.9505285,
8.867738060119999
],
[
2.085689,
0,
1.2771161789334218e-16
],
[
2.085689,
2.9505285,
2.93140193988
]
] |
[
[
4.171378,
0,
2.5542323578668437e-16
],
[
-3.613355283318041e-16,
5.901057,
3.613355283318041e-16
],
[
0,
0,
11.79914
]
] |
[
56,
56,
56,
38,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.586679
| 0.5039
| 0.013409
| 47
| 47
|
[
"Ba",
"O",
"Sn",
"Sr"
] |
mp-754565
|
mp-754565
|
LiFe6O7F5
|
# generated using pymatgen
data_LiFe6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85159500
_cell_length_b 6.03869647
_cell_length_c 6.09873625
_cell_angle_alpha 100.22656174
_cell_angle_beta 99.97609043
_cell_angle_gamma 98.77386637
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6O7F5
_chemical_formula_sum 'Li1 Fe6 O7 F5'
_cell_volume 205.10574596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99274200 0.98270700 0.99554300 1
Fe Fe1 1 0.29820100 0.61191600 0.13505900 1
Fe Fe2 1 0.85046700 0.65125400 0.37215900 1
Fe Fe3 1 0.60230700 0.15457800 0.34957900 1
Fe Fe4 1 0.40056000 0.85613100 0.65458400 1
Fe Fe5 1 0.14722200 0.34549200 0.60992700 1
Fe Fe6 1 0.67478200 0.41270400 0.87287800 1
O O7 1 0.92838500 0.65780500 0.06905000 1
O O8 1 0.57157000 0.40311900 0.17643700 1
O O9 1 0.59264700 0.82992700 0.41057100 1
O O10 1 0.18843000 0.57539900 0.41610400 1
O O11 1 0.82066100 0.41866700 0.59426500 1
O O12 1 0.40426700 0.17746600 0.59008500 1
O O13 1 0.41328700 0.60718700 0.83334200 1
F F14 1 0.31911400 0.95949400 0.11497600 1
F F15 1 0.94171200 0.11754300 0.31603800 1
F F16 1 0.05503700 0.88486700 0.67190600 1
F F17 1 0.68293200 0.05626800 0.88804700 1
F F18 1 0.11568000 0.29748000 0.92945300 1
|
# generated using pymatgen
data_LiFe6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85159500
_cell_length_b 6.03869647
_cell_length_c 6.09873625
_cell_angle_alpha 100.22656174
_cell_angle_beta 99.97609043
_cell_angle_gamma 98.77386637
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6O7F5
_chemical_formula_sum 'Li1 Fe6 O7 F5'
_cell_volume 205.10574593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99274200 0.98270700 0.99554300 1.0
Fe Fe1 1 0.29820100 0.61191600 0.13505900 1.0
Fe Fe2 1 0.85046700 0.65125400 0.37215900 1.0
Fe Fe3 1 0.60230700 0.15457800 0.34957900 1.0
Fe Fe4 1 0.40056000 0.85613100 0.65458400 1.0
Fe Fe5 1 0.14722200 0.34549200 0.60992700 1.0
Fe Fe6 1 0.67478200 0.41270400 0.87287800 1.0
O O7 1 0.92838500 0.65780500 0.06905000 1.0
O O8 1 0.57157000 0.40311900 0.17643700 1.0
O O9 1 0.59264700 0.82992700 0.41057100 1.0
O O10 1 0.18843000 0.57539900 0.41610400 1.0
O O11 1 0.82066100 0.41866700 0.59426500 1.0
O O12 1 0.40426700 0.17746600 0.59008500 1.0
O O13 1 0.41328700 0.60718700 0.83334200 1.0
F F14 1 0.31911400 0.95949400 0.11497600 1.0
F F15 1 0.94171200 0.11754300 0.31603800 1.0
F F16 1 0.05503700 0.88486700 0.67190600 1.0
F F17 1 0.68293200 0.05626800 0.88804700 1.0
F F18 1 0.11568000 0.29748000 0.92945300 1.0
|
[
[
4.616889773355676,
5.734616614091037,
4.0116217643622845
],
[
1.0308750311808954,
3.570854445962154,
-0.13464629706341866
],
[
4.16944062064229,
3.8004125424905326,
0.7093494198654816
],
[
3.2974470403284286,
0.9020446246673365,
1.3556975510550784
],
[
1.3463246738010497,
4.995978512861283,
2.6682100706505305
],
[
0.4601817770264197,
2.0161290834760925,
3.200135369762695
],
[
3.4250379377356044,
2.408346755545475,
4.1969501695545475
],
[
4.611129130143404,
3.838641102416238,
-1.2252424217836677
],
[
2.8409867971774108,
2.3524131962586656,
0.06444387327327412
],
[
2.4827940269700473,
4.84306427315846,
1.0134116026836968
],
[
0.43929073037878746,
3.3577583808107283,
1.7297998896918616
],
[
4.259054637048637,
2.44314402357127,
2.3434903621113223
],
[
2.1303964748815933,
1.0356082454244042,
2.99869752713184
],
[
1.6994440378407536,
3.543258222501818,
4.012403302112241
],
[
0.7607786073326759,
5.59915644594031,
-0.6509709920098561
],
[
5.295099917770835,
0.6859257547469415,
0.8467860781548919
],
[
-0.677260257653021,
5.163668315643313,
3.093305533854184
],
[
3.872582844061887,
0.32835362691186126,
4.663340910806207
],
[
0.3323590539467509,
1.7359535958935894,
5.232289172888625
]
] |
[
[
5.7631196488270255,
0,
-1.0137139425542379
],
[
-1.1238356428316505,
5.835530442024974,
-1.0721161153958263
],
[
0,
0,
6.09873625
]
] |
[
3,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.047864
| 1.795
| 0.079592
| 1
| 1
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-31015
|
mp-31015
|
Ta3SBr7
|
# generated using pymatgen
data_Ta3SBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16422527
_cell_length_b 7.16422527
_cell_length_c 9.27273553
_cell_angle_alpha 55.12298274
_cell_angle_beta 55.12298274
_cell_angle_gamma 59.99782734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3SBr7
_chemical_formula_sum 'Ta3 S1 Br7'
_cell_volume 309.54498900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24525300 0.64726100 0.38708100 1
Ta Ta1 1 0.64726100 0.24525300 0.38708100 1
Ta Ta2 1 0.64729200 0.64729200 0.38698800 1
S S3 1 0.63680400 0.63680400 0.13644400 1
Br Br4 1 0.72715400 0.22418900 0.63327800 1
Br Br5 1 0.22418900 0.72715400 0.63327800 1
Br Br6 1 0.74807300 0.74807300 0.58651200 1
Br Br7 1 0.11558300 0.11558300 0.18218400 1
Br Br8 1 0.22405700 0.22405700 0.63360200 1
Br Br9 1 0.61101700 0.11571600 0.18247500 1
Br Br10 1 0.11571600 0.61101700 0.18247500 1
|
# generated using pymatgen
data_Ta3SBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40893800
_cell_length_b 7.16399000
_cell_length_c 9.27273553
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.32046705
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3SBr7
_chemical_formula_sum 'Ta6 S2 Br14'
_cell_volume 619.08997761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44625700 0.20100400 0.61291900 1.0
Ta Ta1 1 0.44625700 0.79899600 0.61291900 1.0
Ta Ta2 1 0.64729200 0.00000000 0.61301200 1.0
Ta Ta3 1 0.94625700 0.70100400 0.61291900 1.0
Ta Ta4 1 0.94625700 0.29899600 0.61291900 1.0
Ta Ta5 1 0.14729200 0.50000000 0.61301200 1.0
S S6 1 0.63680400 0.00000000 0.86355600 1.0
S S7 1 0.13680400 0.50000000 0.86355600 1.0
Br Br8 1 0.47567150 0.74851750 0.36672200 1.0
Br Br9 1 0.47567150 0.25148250 0.36672200 1.0
Br Br10 1 0.24807300 0.50000000 0.41348800 1.0
Br Br11 1 0.61558300 0.50000000 0.81781600 1.0
Br Br12 1 0.22405700 0.00000000 0.36639800 1.0
Br Br13 1 0.86336650 0.25234950 0.81752500 1.0
Br Br14 1 0.86336650 0.74765050 0.81752500 1.0
Br Br15 1 0.97567150 0.24851750 0.36672200 1.0
Br Br16 1 0.97567150 0.75148250 0.36672200 1.0
Br Br17 1 0.74807300 0.00000000 0.41348800 1.0
Br Br18 1 0.11558300 0.00000000 0.81781600 1.0
Br Br19 1 0.72405700 0.50000000 0.36639800 1.0
Br Br20 1 0.36336650 0.75234950 0.81752500 1.0
Br Br21 1 0.36336650 0.24765050 0.81752500 1.0
|
[
[
6.39425876049805,
4.469420973573278,
6.379336234559143
],
[
3.8331589107249533,
4.469420973573277,
5.062119549557068
],
[
5.127429048854162,
1.9755398446332149,
5.694051312210062
],
[
5.916440566722461,
3.6600606110696168,
4.159954984028066
],
[
2.7375263556298886,
2.5770276644136216,
6.401719971513653
],
[
5.941799867453349,
2.5770276644136216,
8.049731677678873
],
[
7.657251979191473,
5.691225872585082,
8.606973306799254
],
[
2.585467046853991,
3.6395996892675133,
2.8047316413434005
],
[
4.321836596396203,
5.697070077660153,
7.260386397743217
],
[
1.0233752454990241,
0.5632771413755664,
1.962887644295402
],
[
4.17882318855604,
0.5632771413755664,
3.5857875400641723
]
] |
[
[
6.370768367229251,
0,
3.2765932145680523
],
[
3.151989306510751,
6.204039357824109,
1.7032271655647935
],
[
0,
0,
7.831724801000062
]
] |
[
73,
73,
73,
16,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.318972
| 0.8623
| 0.004849
| 8
| 8
|
[
"Br",
"S",
"Ta"
] |
mp-3056
|
mp-3056
|
NaTlO2
|
# generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91801702
_cell_length_b 5.91801702
_cell_length_c 5.91801738
_cell_angle_alpha 33.54797692
_cell_angle_beta 33.54797692
_cell_angle_gamma 33.54797928
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTlO2
_chemical_formula_sum 'Na1 Tl1 O2'
_cell_volume 56.38217082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.74176600 0.74176600 0.74176600 1
O O3 1 0.25823400 0.25823400 0.25823400 1
|
# generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41584594
_cell_length_b 3.41584594
_cell_length_c 16.73924526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTlO2
_chemical_formula_sum 'Na3 Tl3 O6'
_cell_volume 169.14651484
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 1.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.66666667 0.33333333 0.07509933 1.0
O O7 1 0.00000000 0.00000000 0.25823400 1.0
O O8 1 0.33333333 0.66666667 0.40843267 1.0
O O9 1 0.66666667 0.33333333 0.59156733 1.0
O O10 1 0.00000000 0.00000000 0.74176600 1.0
O O11 1 0.33333333 0.66666667 0.92490067 1.0
|
[
[
2.37859177448511,
1.4565350021720334,
3.944812426091696
],
[
0,
0,
0
],
[
3.5287170123854446,
2.1608162848422814,
6.047171288532346
],
[
1.228466536584776,
0.7522537195017859,
1.842453563651046
]
] |
[
[
3.2705036339766456,
0,
0.9858037360916957
],
[
1.4866799149935748,
2.913070004344067,
0.9858037360916958
],
[
0,
0,
5.91801738
]
] |
[
11,
81,
8,
8
] |
[
1,
1,
1
] | -1.424646
| 0.6246
| 0
| 166
| 166
|
[
"Na",
"O",
"Tl"
] |
mp-19445
|
mp-19445
|
LiLa4NiO8
|
# generated using pymatgen
data_LiLa4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96753864
_cell_length_b 6.96753864
_cell_length_c 5.35436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.85408849
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4NiO8
_chemical_formula_sum 'Li1 La4 Ni1 O8'
_cell_volume 184.27012299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.63674000 0.36326000 0.50000000 1
La La2 1 0.36326000 0.63674000 0.50000000 1
La La3 1 0.86238500 0.13761500 0.00000000 1
La La4 1 0.13761500 0.86238500 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.82312900 0.17687100 0.50000000 1
O O7 1 0.68047600 0.31952400 0.00000000 1
O O8 1 0.31952400 0.68047600 0.00000000 1
O O9 1 0.17687100 0.82312900 0.50000000 1
O O10 1 0.75442600 0.75442600 0.25663600 1
O O11 1 0.24557400 0.24557400 0.74336400 1
O O12 1 0.24557400 0.24557400 0.25663600 1
O O13 1 0.75442600 0.75442600 0.74336400 1
|
# generated using pymatgen
data_LiLa4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34911200
_cell_length_b 12.86753199
_cell_length_c 5.35436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4NiO8
_chemical_formula_sum 'Li2 La8 Ni2 O16'
_cell_volume 368.54024566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
La La2 1 0.50000000 0.86326000 0.50000000 1.0
La La3 1 0.00000000 0.63674000 0.50000000 1.0
La La4 1 0.50000000 0.63761500 0.00000000 1.0
La La5 1 0.00000000 0.86238500 0.00000000 1.0
La La6 1 0.00000000 0.36326000 0.50000000 1.0
La La7 1 0.50000000 0.13674000 0.50000000 1.0
La La8 1 0.00000000 0.13761500 0.00000000 1.0
La La9 1 0.50000000 0.36238500 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.50000000 0.67687100 0.50000000 1.0
O O13 1 0.50000000 0.81952400 0.00000000 1.0
O O14 1 0.00000000 0.68047600 0.00000000 1.0
O O15 1 0.00000000 0.82312900 0.50000000 1.0
O O16 1 0.75442600 0.00000000 0.25663600 1.0
O O17 1 0.24557400 0.00000000 0.74336400 1.0
O O18 1 0.24557400 0.00000000 0.25663600 1.0
O O19 1 0.75442600 0.00000000 0.74336400 1.0
O O20 1 0.00000000 0.17687100 0.50000000 1.0
O O21 1 0.00000000 0.31952400 0.00000000 1.0
O O22 1 0.50000000 0.18047600 0.00000000 1.0
O O23 1 0.50000000 0.32312900 0.50000000 1.0
O O24 1 0.25442600 0.50000000 0.25663600 1.0
O O25 1 0.74557400 0.50000000 0.74336400 1.0
O O26 1 0.74557400 0.50000000 0.25663600 1.0
O O27 1 0.25442600 0.50000000 0.74336400 1.0
|
[
[
2.4696622913911828,
1.136860784698405e-31,
-1.0266537668658549
],
[
3.145065534840844,
2.6771825,
0.5980594282388704
],
[
1.794259047941523,
2.6771825,
4.316171678029419
],
[
4.25959943032277,
1.7968372254458584e-31,
3.2791213626355793
],
[
0.6797251524595964,
5.354365,
1.6351097436327116
],
[
4.305237815567921e-16,
2.6771825,
1.6393014896791544e-16
],
[
4.065701304501065,
2.6771825,
2.8126906094760704
],
[
3.3610918347934136,
6.438227189352726e-32,
1.117720509861661
],
[
1.5782327479889535,
5.354365,
3.7965105964066295
],
[
0.8736232782813008,
2.6771825,
2.1015404967922184
],
[
3.72635488769017,
1.3741228161399999,
-1.549068589443079
],
[
1.2129696950921973,
3.9802421838599997,
-0.5042389442886308
],
[
1.2129696950921969,
1.3741228161399999,
-0.5042389442886309
],
[
3.7263548876901704,
3.9802421838599997,
-1.5490685894430787
]
] |
[
[
4.939324582782366,
0,
-2.0533075337317106
],
[
8.610475631135842e-16,
5.354365,
3.2786029793583087e-16
],
[
0,
0,
6.96753864
]
] |
[
3,
57,
57,
57,
57,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.184178
| 1.5348
| 0.011032
| 65
| 65
|
[
"La",
"Li",
"Ni",
"O"
] |
mp-1188792
|
mp-1188792
|
Ti4Co7Ge6
|
# generated using pymatgen
data_Ti4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63364201
_cell_length_b 6.63364201
_cell_length_c 6.63364201
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Co7Ge6
_chemical_formula_sum 'Ti4 Co7 Ge6'
_cell_volume 224.71610645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.50000000 0.00000000 0.00000000 1
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.25000000 0.50000000 0.75000000 1
Co Co6 1 0.75000000 0.50000000 0.25000000 1
Co Co7 1 0.50000000 0.75000000 0.25000000 1
Co Co8 1 0.50000000 0.25000000 0.75000000 1
Co Co9 1 0.75000000 0.25000000 0.50000000 1
Co Co10 1 0.25000000 0.75000000 0.50000000 1
Ge Ge11 1 0.68735000 0.00000000 0.68735000 1
Ge Ge12 1 0.31265000 0.00000000 0.31265000 1
Ge Ge13 1 0.00000000 0.68735000 0.68735000 1
Ge Ge14 1 0.00000000 0.31265000 0.31265000 1
Ge Ge15 1 0.68735000 0.68735000 0.00000000 1
Ge Ge16 1 0.31265000 0.31265000 0.00000000 1
|
# generated using pymatgen
data_Ti4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65987000
_cell_length_b 7.65987000
_cell_length_c 7.65987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Co7Ge6
_chemical_formula_sum 'Ti8 Co14 Ge12'
_cell_volume 449.43221304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti3 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti4 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti5 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.25000000 0.50000000 0.00000000 1.0
Co Co10 1 0.25000000 0.00000000 0.50000000 1.0
Co Co11 1 0.00000000 0.25000000 0.50000000 1.0
Co Co12 1 0.50000000 0.25000000 0.00000000 1.0
Co Co13 1 0.50000000 0.00000000 0.75000000 1.0
Co Co14 1 0.00000000 0.50000000 0.75000000 1.0
Co Co15 1 0.50000000 0.50000000 0.50000000 1.0
Co Co16 1 0.75000000 0.00000000 0.50000000 1.0
Co Co17 1 0.75000000 0.50000000 0.00000000 1.0
Co Co18 1 0.50000000 0.75000000 0.00000000 1.0
Co Co19 1 0.00000000 0.75000000 0.50000000 1.0
Co Co20 1 0.00000000 0.50000000 0.25000000 1.0
Co Co21 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge22 1 0.68735000 0.00000000 0.00000000 1.0
Ge Ge23 1 0.31265000 0.00000000 0.00000000 1.0
Ge Ge24 1 0.00000000 0.68735000 0.00000000 1.0
Ge Ge25 1 0.00000000 0.31265000 0.00000000 1.0
Ge Ge26 1 0.00000000 0.00000000 0.31265000 1.0
Ge Ge27 1 0.00000000 0.00000000 0.68735000 1.0
Ge Ge28 1 0.18735000 0.50000000 0.50000000 1.0
Ge Ge29 1 0.81265000 0.50000000 0.50000000 1.0
Ge Ge30 1 0.50000000 0.18735000 0.50000000 1.0
Ge Ge31 1 0.50000000 0.81265000 0.50000000 1.0
Ge Ge32 1 0.50000000 0.50000000 0.81265000 1.0
Ge Ge33 1 0.50000000 0.50000000 0.18735000 1.0
|
[
[
1.5635644167149436,
2.7081730100567185,
1.1056070014215704
],
[
6.512114367832749e-18,
1.127931294728515e-17,
3.3168210049999995
],
[
-1.5635644167149436,
2.7081730100567185,
-1.1056070014215704
],
[
0,
5.416346020113437,
-3.3168210049999995
],
[
0,
0,
0
],
[
-0.7817822083574718,
4.062259515085078,
1.1056070017892141
],
[
3.9089110417873587,
1.3540865050283593,
1.1056070010539267
],
[
3.1271288334298872,
2.708173010056718,
-1.1056070021568578
],
[
0,
2.7081730100567185,
3.3168210049999995
],
[
0.7817822083574718,
4.062259515085078,
-1.1056070017892146
],
[
2.3453466250724158,
1.354086505028359,
3.316821004632356
],
[
0.9776968297718538,
1.6934205831884654,
5.250969893562408
],
[
2.149432003658033,
3.722925436924971,
3.5938861192807328
],
[
-1.1717351738861783,
5.416346020113436,
-0.828541886865325
],
[
1.1717351738861788,
5.416346020113437,
0.828541886865325
],
[
4.1048256632017415,
3.7229254369249705,
0.8285418864055497
],
[
5.276560837087921,
1.6934205831884657,
-0.8285418878761254
]
] |
[
[
6.2542576668597745,
0,
-2.211214004313717
],
[
-3.1271288334298872,
5.416346020113437,
-2.2112140028431413
],
[
0,
0,
6.633642009999999
]
] |
[
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.510971
| 0
| 0
| 229
| 229
|
[
"Co",
"Ge",
"Ti"
] |
mp-2988
|
mp-2988
|
Li2GaRh
|
# generated using pymatgen
data_Li2GaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24791288
_cell_length_b 4.24791288
_cell_length_c 4.24791288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaRh
_chemical_formula_sum 'Li2 Ga1 Rh1'
_cell_volume 54.20156227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2GaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00745601
_cell_length_b 6.00745601
_cell_length_c 6.00745601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaRh
_chemical_formula_sum 'Li8 Ga4 Rh4'
_cell_volume 216.80624979
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga10 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.4525336447620787,
1.734203171299425,
4.247912880000001
],
[
1.2262668223810393,
0.8671015856497128,
2.123956440000001
],
[
3.678800467143118,
2.6013047569491374,
6.371869320000001
],
[
0,
0,
0
]
] |
[
[
3.678800467143118,
0,
2.1239564400000006
],
[
1.2262668223810393,
3.46840634259885,
2.1239564400000006
],
[
0,
0,
4.24791288
]
] |
[
3,
3,
31,
45
] |
[
1,
1,
1
] | -0.487105
| 0
| 0
| 216
| 216
|
[
"Li",
"Ga",
"Rh"
] |
mp-1080452
|
mp-1080452
|
KCd4As3
|
# generated using pymatgen
data_KCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47615499
_cell_length_b 12.47615499
_cell_length_c 12.47615507
_cell_angle_alpha 21.08765037
_cell_angle_beta 21.08765037
_cell_angle_gamma 21.08764914
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCd4As3
_chemical_formula_sum 'K1 Cd4 As3'
_cell_volume 220.17002636
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.91104900 0.91104900 0.91104900 1
Cd Cd2 1 0.08895100 0.08895100 0.08895100 1
Cd Cd3 1 0.69841400 0.69841400 0.69841400 1
Cd Cd4 1 0.30158600 0.30158600 0.30158600 1
As As5 1 0.77244200 0.77244200 0.77244200 1
As As6 1 0.22755800 0.22755800 0.22755800 1
As As7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_KCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56596214
_cell_length_b 4.56596214
_cell_length_c 36.58341105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCd4As3
_chemical_formula_sum 'K3 Cd12 As9'
_cell_volume 660.51006534
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666667 0.33333333 0.83333333 1.0
K K1 1 0.33333333 0.66666667 0.16666667 1.0
K K2 1 1.00000000 1.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.91104900 1.0
Cd Cd4 1 0.33333333 0.66666667 0.75561767 1.0
Cd Cd5 1 0.00000000 0.00000000 0.69841400 1.0
Cd Cd6 1 0.33333333 0.66666667 0.96825267 1.0
Cd Cd7 1 0.66666667 0.33333333 0.24438233 1.0
Cd Cd8 1 0.00000000 0.00000000 0.08895100 1.0
Cd Cd9 1 0.66666667 0.33333333 0.03174733 1.0
Cd Cd10 1 0.00000000 0.00000000 0.30158600 1.0
Cd Cd11 1 0.33333333 0.66666667 0.57771567 1.0
Cd Cd12 1 0.66666667 0.33333333 0.42228433 1.0
Cd Cd13 1 0.33333333 0.66666667 0.36508067 1.0
Cd Cd14 1 0.66666667 0.33333333 0.63491933 1.0
As As15 1 0.00000000 0.00000000 0.77244200 1.0
As As16 1 0.33333333 0.66666667 0.89422467 1.0
As As17 1 0.00000000 0.00000000 0.00000000 1.0
As As18 1 0.66666667 0.33333333 0.10577533 1.0
As As19 1 0.00000000 0.00000000 0.22755800 1.0
As As20 1 0.66666667 0.33333333 0.33333333 1.0
As As21 1 0.33333333 0.66666667 0.43910867 1.0
As As22 1 0.66666667 0.33333333 0.56089133 1.0
As As23 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.3277717736263903,
1.9656703783918754,
7.0735918976008145
],
[
6.063526293181099,
3.5816440651270796,
4.851688457960931
],
[
0.5920172540716822,
0.34969669165667144,
9.2954953372407
],
[
4.648324791011004,
2.7457034233083673,
12.454970964906027
],
[
2.0072187562417776,
1.1856373334753845,
1.6922128302955974
],
[
5.141021368727032,
3.036732716851554,
9.807919456809376
],
[
1.5145221785257486,
0.8946080399321968,
4.339264338392251
],
[
0,
0,
0
]
] |
[
[
4.488867034758639,
0,
0.8355143626008137
],
[
2.1666765124941425,
3.9313407567837513,
0.8355143626008139
],
[
0,
0,
12.47615507
]
] |
[
19,
48,
48,
48,
48,
33,
33,
33
] |
[
1,
1,
1
] | -0.21725
| 0
| 0
| 166
| 166
|
[
"As",
"Cd",
"K"
] |
mp-975442
|
mp-975442
|
NdErIn2
|
# generated using pymatgen
data_NdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40040500
_cell_length_b 5.40040500
_cell_length_c 5.40040500
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdErIn2
_chemical_formula_sum 'Nd1 Er1 In2'
_cell_volume 111.36891673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 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_NdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63732599
_cell_length_b 7.63732599
_cell_length_c 7.63732599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdErIn2
_chemical_formula_sum 'Nd4 Er4 In8'
_cell_volume 445.47566576
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.50000000 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.50000000 1.0
Er Er7 1 0.50000000 0.50000000 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
|
[
[
3.1179252804830013,
2.204706109062497,
5.400404999999999
],
[
0,
0,
0
],
[
4.676887920724502,
3.3070591635937463,
8.100607499999999
],
[
1.5589626402415002,
1.1023530545312485,
2.7002024999999996
]
] |
[
[
4.676887920724501,
0,
2.7002025000000005
],
[
1.5589626402415004,
4.409412218124996,
2.7002025
],
[
0,
0,
5.400404999999999
]
] |
[
60,
68,
49,
49
] |
[
1,
1,
1
] | -0.457532
| 0
| 0
| 225
| 225
|
[
"Er",
"In",
"Nd"
] |
mp-571495
|
mp-571495
|
LuB4
|
# generated using pymatgen
data_LuB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02687000
_cell_length_b 7.02687000
_cell_length_c 3.96821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB4
_chemical_formula_sum 'Lu4 B16'
_cell_volume 195.93806440
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.31825300 0.81825300 0.00000000 1
Lu Lu1 1 0.81825300 0.68174700 0.00000000 1
Lu Lu2 1 0.68174700 0.18174700 0.00000000 1
Lu Lu3 1 0.18174700 0.31825300 0.00000000 1
B B4 1 0.82290300 0.96147100 0.50000000 1
B B5 1 0.41339400 0.08660600 0.50000000 1
B B6 1 0.53852900 0.67709700 0.50000000 1
B B7 1 0.91339400 0.41339400 0.50000000 1
B B8 1 0.32290300 0.53852900 0.50000000 1
B B9 1 0.08660600 0.58660600 0.50000000 1
B B10 1 0.67709700 0.46147100 0.50000000 1
B B11 1 0.03852900 0.82290300 0.50000000 1
B B12 1 0.00000000 0.00000000 0.20238900 1
B B13 1 0.50000000 0.50000000 0.20238900 1
B B14 1 0.00000000 0.00000000 0.79761100 1
B B15 1 0.96147100 0.17709700 0.50000000 1
B B16 1 0.17709700 0.03852900 0.50000000 1
B B17 1 0.58660600 0.91339400 0.50000000 1
B B18 1 0.50000000 0.50000000 0.79761100 1
B B19 1 0.46147100 0.32290300 0.50000000 1
|
# generated using pymatgen
data_LuB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02687000
_cell_length_b 7.02687000
_cell_length_c 3.96821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB4
_chemical_formula_sum 'Lu4 B16'
_cell_volume 195.93806440
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.81825300 0.31825300 0.00000000 1.0
Lu Lu1 1 0.68174700 0.81825300 0.00000000 1.0
Lu Lu2 1 0.18174700 0.68174700 0.00000000 1.0
Lu Lu3 1 0.31825300 0.18174700 0.00000000 1.0
B B4 1 0.96147100 0.82290300 0.50000000 1.0
B B5 1 0.08660600 0.41339400 0.50000000 1.0
B B6 1 0.67709700 0.53852900 0.50000000 1.0
B B7 1 0.41339400 0.91339400 0.50000000 1.0
B B8 1 0.53852900 0.32290300 0.50000000 1.0
B B9 1 0.58660600 0.08660600 0.50000000 1.0
B B10 1 0.46147100 0.67709700 0.50000000 1.0
B B11 1 0.82290300 0.03852900 0.50000000 1.0
B B12 1 0.00000000 0.00000000 0.20238900 1.0
B B13 1 0.50000000 0.50000000 0.20238900 1.0
B B14 1 0.00000000 0.00000000 0.79761100 1.0
B B15 1 0.17709700 0.96147100 0.50000000 1.0
B B16 1 0.03852900 0.17709700 0.50000000 1.0
B B17 1 0.91339400 0.58660600 0.50000000 1.0
B B18 1 0.50000000 0.50000000 0.79761100 1.0
B B19 1 0.32290300 0.46147100 0.50000000 1.0
|
[
[
-1.369352570092876e-16,
2.2363224581100005,
5.74975745811
],
[
3.9682129999999995,
5.7497574581099995,
4.7905475418900005
],
[
3.9682129999999995,
4.79054754189,
1.2771125418900005
],
[
3.968213,
1.2771125418899998,
2.2363224581100005
],
[
1.9841064999999996,
5.782432403610001,
6.75613172577
],
[
1.9841064999999998,
2.9048658967799996,
0.6085691032200004
],
[
1.9841064999999998,
3.78417327423,
4.75787259639
],
[
1.9841065,
6.418300896780001,
2.90486589678
],
[
1.9841065000000002,
2.26899740361,
3.7841732742300005
],
[
1.9841065,
0.6085691032200002,
4.12200410322
],
[
1.9841064999999998,
4.75787259639,
3.242696725770001
],
[
1.9841065000000004,
0.27073827423,
5.782432403610001
],
[
0.803122660857,
0,
4.917707979706152e-17
],
[
0.8031226608569999,
3.513435,
3.5134350000000003
],
[
3.1650903391429996,
0,
1.9380588764218428e-16
],
[
1.9841064999999996,
6.75613172577,
1.2444375963900007
],
[
1.9841065,
1.24443759639,
0.27073827423000024
],
[
1.9841064999999998,
4.12200410322,
6.418300896780001
],
[
3.1650903391429996,
3.513435,
3.5134350000000003
],
[
1.9841065000000002,
3.2426967257700006,
2.2689974036100002
]
] |
[
[
3.968213,
0,
2.429829674392458e-16
],
[
-4.3027169267622805e-16,
7.02687,
4.3027169267622805e-16
],
[
0,
0,
7.02687
]
] |
[
71,
71,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.557375
| 0
| 0
| 127
| 127
|
[
"B",
"Lu"
] |
mp-755368
|
mp-755368
|
Zr2N2O
|
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11388464
_cell_length_b 7.11388464
_cell_length_c 8.29917702
_cell_angle_alpha 79.80738573
_cell_angle_beta 79.80738573
_cell_angle_gamma 26.98091008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr6 N6 O3'
_cell_volume 187.36930260
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.96981200 0.96981200 0.80740600 1
Zr Zr1 1 0.37094400 0.37094400 0.47399400 1
Zr Zr2 1 0.30397700 0.30397700 0.13161900 1
Zr Zr3 1 0.69602300 0.69602300 0.86838100 1
Zr Zr4 1 0.62905600 0.62905600 0.52600600 1
Zr Zr5 1 0.03018800 0.03018800 0.19259400 1
N N6 1 0.46574400 0.46574400 0.65660000 1
N N7 1 0.82794100 0.82794100 0.96605000 1
N N8 1 0.87344800 0.87344800 0.28719000 1
N N9 1 0.12655200 0.12655200 0.71281000 1
N N10 1 0.17205900 0.17205900 0.03395000 1
N N11 1 0.53425600 0.53425600 0.34340000 1
O O12 1 0.79082600 0.79082600 0.61922900 1
O O13 1 0.20917400 0.20917400 0.38077100 1
O O14 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.83520801
_cell_length_b 3.31910200
_cell_length_c 8.29917702
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.48504566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr12 N12 O6'
_cell_volume 374.73860543
_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
Zr Zr0 1 0.96981200 0.00000000 0.19259400 1.0
Zr Zr1 1 0.87094400 0.50000000 0.52600600 1.0
Zr Zr2 1 0.80397700 0.50000000 0.86838100 1.0
Zr Zr3 1 0.69602300 0.00000000 0.13161900 1.0
Zr Zr4 1 0.62905600 0.00000000 0.47399400 1.0
Zr Zr5 1 0.53018800 0.50000000 0.80740600 1.0
Zr Zr6 1 0.46981200 0.50000000 0.19259400 1.0
Zr Zr7 1 0.37094400 0.00000000 0.52600600 1.0
Zr Zr8 1 0.30397700 0.00000000 0.86838100 1.0
Zr Zr9 1 0.19602300 0.50000000 0.13161900 1.0
Zr Zr10 1 0.12905600 0.50000000 0.47399400 1.0
Zr Zr11 1 0.03018800 0.00000000 0.80740600 1.0
N N12 1 0.96574400 0.50000000 0.34340000 1.0
N N13 1 0.82794100 0.00000000 0.03395000 1.0
N N14 1 0.87344800 0.00000000 0.71281000 1.0
N N15 1 0.62655200 0.50000000 0.28719000 1.0
N N16 1 0.67205900 0.50000000 0.96605000 1.0
N N17 1 0.53425600 0.00000000 0.65660000 1.0
N N18 1 0.46574400 0.00000000 0.34340000 1.0
N N19 1 0.32794100 0.50000000 0.03395000 1.0
N N20 1 0.37344800 0.50000000 0.71281000 1.0
N N21 1 0.12655200 0.00000000 0.28719000 1.0
N N22 1 0.17205900 0.00000000 0.96605000 1.0
N N23 1 0.03425600 0.50000000 0.65660000 1.0
O O24 1 0.79082600 0.00000000 0.38077100 1.0
O O25 1 0.70917400 0.50000000 0.61922900 1.0
O O26 1 0.00000000 0.50000000 0.00000000 1.0
O O27 1 0.29082600 0.50000000 0.38077100 1.0
O O28 1 0.20917400 0.00000000 0.61922900 1.0
O O29 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
-9.451783725670904e-17,
0.4106834013254599,
6.624800517701571
],
[
1.659551000824408,
1.7557028303119961,
3.6088337875275944
],
[
1.6595510008244083,
2.6667348740566,
0.5987991841257012
],
[
-9.51045324272802e-16,
4.135362007576168,
6.441519956774197
],
[
-1.2190584511536801e-15,
5.046394051320773,
3.4314853533723024
],
[
1.6595510008244077,
6.391413480307308,
0.41551862319832517
],
[
1.659551000824409,
0.46602526155442425,
5.362992760319093
],
[
-5.585728133284298e-16,
2.3407239747137027,
7.584224304530831
],
[
-4.085610412651552e-16,
1.72163792912878,
2.0648186837420472
],
[
1.6595510008244079,
5.080458952503988,
4.9755004571578505
],
[
1.659551000824408,
4.461372906919063,
-0.5439051636309334
],
[
-1.7790131287886673e-15,
6.336071620078344,
1.6773263805808027
],
[
-6.264677072158946e-16,
2.8456436262373046,
4.612450410911811
],
[
1.6595510008244079,
3.9564532553954628,
2.4278687299880874
],
[
1.6595510008244088,
7.551844573719676e-16,
8.29917702
]
] |
[
[
3.319102001648818,
0,
2.032363821181399e-16
],
[
-1.6595510008244105,
6.802096881632767,
-1.2588578791001026
],
[
0,
0,
8.29917702
]
] |
[
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
8,
8,
8
] |
[
1,
1,
1
] | -2.279831
| 1.8344
| 0.058631
| 12
| 12
|
[
"N",
"O",
"Zr"
] |
mp-31057
|
mp-31057
|
Ho3InN
|
# generated using pymatgen
data_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3InN
_chemical_formula_sum 'Ho3 In1 N1'
_cell_volume 109.82303206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3InN
_chemical_formula_sum 'Ho3 In1 N1'
_cell_volume 109.82303206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3944245,
2.3944245,
2.9323242997250015e-16
],
[
-1.4661621498625008e-16,
2.3944245,
2.3944245
],
[
2.3944245,
0,
2.3944245
],
[
0,
0,
0
],
[
2.3944245,
2.3944245,
2.3944245000000004
]
] |
[
[
4.788849,
0,
2.9323242997250015e-16
],
[
-2.9323242997250015e-16,
4.788849,
2.9323242997250015e-16
],
[
0,
0,
4.788849
]
] |
[
67,
67,
67,
49,
7
] |
[
1,
1,
1
] | -1.078087
| 0
| 0
| 221
| 221
|
[
"Ho",
"In",
"N"
] |
mp-1214117
|
mp-1214117
|
Ca2TmRuO6
|
# generated using pymatgen
data_Ca2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78974200
_cell_length_b 5.55777300
_cell_length_c 9.72763511
_cell_angle_alpha 55.35461243
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TmRuO6
_chemical_formula_sum 'Ca4 Tm2 Ru2 O12'
_cell_volume 257.51441529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44409000 0.23837800 0.74630600 1
Ca Ca1 1 0.55591000 0.76162200 0.25369400 1
Ca Ca2 1 0.94409000 0.76162200 0.75369400 1
Ca Ca3 1 0.05591000 0.23837800 0.24630600 1
Tm Tm4 1 0.00000000 0.50000000 0.50000000 1
Tm Tm5 1 0.50000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.04306600 0.34071600 0.76490600 1
O O9 1 0.95693400 0.65928400 0.23509400 1
O O10 1 0.54306600 0.65928400 0.73509400 1
O O11 1 0.45693400 0.34071600 0.26490600 1
O O12 1 0.71600200 0.87739200 0.93905900 1
O O13 1 0.28399800 0.12260800 0.06094100 1
O O14 1 0.21600200 0.12260800 0.56094100 1
O O15 1 0.78399800 0.87739200 0.43905900 1
O O16 1 0.18795900 0.76217100 0.94954700 1
O O17 1 0.81204100 0.23782900 0.05045300 1
O O18 1 0.68795900 0.23782900 0.55045300 1
O O19 1 0.31204100 0.76217100 0.44954700 1
|
# generated using pymatgen
data_Ca2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55777300
_cell_length_b 5.78974200
_cell_length_c 9.72763511
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64538757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TmRuO6
_chemical_formula_sum 'Ca4 Tm2 Ru2 O12'
_cell_volume 257.51441523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76162200 0.55591000 0.74630600 1.0
Ca Ca1 1 0.23837800 0.44409000 0.25369400 1.0
Ca Ca2 1 0.23837800 0.05591000 0.75369400 1.0
Ca Ca3 1 0.76162200 0.94409000 0.24630600 1.0
Tm Tm4 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm5 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.65928400 0.95693400 0.76490600 1.0
O O9 1 0.34071600 0.04306600 0.23509400 1.0
O O10 1 0.34071600 0.45693400 0.73509400 1.0
O O11 1 0.65928400 0.54306600 0.26490600 1.0
O O12 1 0.12260800 0.28399800 0.93905900 1.0
O O13 1 0.87739200 0.71600200 0.06094100 1.0
O O14 1 0.87739200 0.78399800 0.56094100 1.0
O O15 1 0.12260800 0.21600200 0.43905900 1.0
O O16 1 0.23782900 0.81204100 0.94954700 1.0
O O17 1 0.76217100 0.18795900 0.05045300 1.0
O O18 1 0.76217100 0.31204100 0.55045300 1.0
O O19 1 0.23782900 0.68795900 0.44954700 1.0
|
[
[
5.472617472788587,
2.57116652478,
2.0491839913029732
],
[
0.08512234301890675,
3.21857547522,
5.972861500353748
],
[
2.8639922509226534,
5.46603752478,
1.9810444650585182
],
[
2.6937475648848395,
0.32370447522,
6.041001026598203
],
[
-5.2529754487367186e-51,
8.57875993697782e-35,
4.001419890561795
],
[
2.7788699079037467,
2.894871,
8.012442636390157
],
[
0,
0,
0
],
[
2.778869907903747,
2.894871,
4.0110227458283605
],
[
0.5870195948252197,
0.24934102897200003,
1.8834481610614
],
[
4.970720220982274,
5.540400971028,
6.138597330595322
],
[
2.191850313078527,
3.1442120289720004,
2.1275745847669607
],
[
3.365889502728966,
2.645529971028,
5.894470906889761
],
[
4.5376222303558436,
4.1454668514840005,
0.5033815806719371
],
[
1.0201175854516498,
1.6442751485159999,
7.518663910984783
],
[
3.798987493355397,
1.250595851484,
3.5268468756895532
],
[
1.758752322452096,
4.539146148516,
4.495198615967167
],
[
3.9555434662268785,
1.088234116578,
0.4174363253662477
],
[
1.6021963495806157,
4.701507883422001,
7.604609166290475
],
[
4.381066257484362,
3.9831051165780003,
3.612792130995244
],
[
1.1766735583231314,
1.8066368834220001,
4.409253360661478
]
] |
[
[
5.557739815807494,
0,
0.019205710533130384
],
[
-3.5451945040944976e-16,
5.789742,
3.5451945040944976e-16
],
[
0,
0,
8.00283978112359
]
] |
[
20,
20,
20,
20,
69,
69,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.895045
| 0
| 0
| 14
| 14
|
[
"Ca",
"O",
"Ru",
"Tm"
] |
mp-1226129
|
mp-1226129
|
Eu(GaGe2)2
|
# generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97070760
_cell_length_b 5.97070760
_cell_length_c 13.02686500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.87322931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaGe2)2
_chemical_formula_sum 'Eu2 Ga4 Ge8'
_cell_volume 317.47023423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79226400 0.20773600 0.25000000 1
Eu Eu1 1 0.20773600 0.79226400 0.75000000 1
Ga Ga2 1 0.06305800 0.93694200 0.15442100 1
Ga Ga3 1 0.93694200 0.06305800 0.84557900 1
Ga Ga4 1 0.06305800 0.93694200 0.34557900 1
Ga Ga5 1 0.93694200 0.06305800 0.65442100 1
Ge Ge6 1 0.25195600 0.74804400 0.04984300 1
Ge Ge7 1 0.74804400 0.25195600 0.95015700 1
Ge Ge8 1 0.25195600 0.74804400 0.45015700 1
Ge Ge9 1 0.74804400 0.25195600 0.54984300 1
Ge Ge10 1 0.47407000 0.52593000 0.09459500 1
Ge Ge11 1 0.52593000 0.47407000 0.90540500 1
Ge Ge12 1 0.47407000 0.52593000 0.40540500 1
Ge Ge13 1 0.52593000 0.47407000 0.59459500 1
|
# generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38883200
_cell_length_b 11.10565400
_cell_length_c 13.02686500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaGe2)2
_chemical_formula_sum 'Eu4 Ga8 Ge16'
_cell_volume 634.94046800
_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
Eu Eu0 1 0.00000000 0.20773600 0.75000000 1.0
Eu Eu1 1 0.50000000 0.29226400 0.25000000 1.0
Eu Eu2 1 0.50000000 0.70773600 0.75000000 1.0
Eu Eu3 1 0.00000000 0.79226400 0.25000000 1.0
Ga Ga4 1 0.50000000 0.43694200 0.65442100 1.0
Ga Ga5 1 0.00000000 0.06305800 0.34557900 1.0
Ga Ga6 1 0.50000000 0.43694200 0.84557900 1.0
Ga Ga7 1 0.00000000 0.06305800 0.15442100 1.0
Ga Ga8 1 0.00000000 0.93694200 0.65442100 1.0
Ga Ga9 1 0.50000000 0.56305800 0.34557900 1.0
Ga Ga10 1 0.00000000 0.93694200 0.84557900 1.0
Ga Ga11 1 0.50000000 0.56305800 0.15442100 1.0
Ge Ge12 1 0.50000000 0.24804400 0.54984300 1.0
Ge Ge13 1 0.00000000 0.25195600 0.45015700 1.0
Ge Ge14 1 0.50000000 0.24804400 0.95015700 1.0
Ge Ge15 1 0.00000000 0.25195600 0.04984300 1.0
Ge Ge16 1 0.50000000 0.02593000 0.59459500 1.0
Ge Ge17 1 0.00000000 0.47407000 0.40540500 1.0
Ge Ge18 1 0.50000000 0.02593000 0.90540500 1.0
Ge Ge19 1 0.00000000 0.47407000 0.09459500 1.0
Ge Ge20 1 0.00000000 0.74804400 0.54984300 1.0
Ge Ge21 1 0.50000000 0.75195600 0.45015700 1.0
Ge Ge22 1 0.00000000 0.74804400 0.95015700 1.0
Ge Ge23 1 0.50000000 0.75195600 0.04984300 1.0
Ge Ge24 1 0.00000000 0.52593000 0.59459500 1.0
Ge Ge25 1 0.50000000 0.97407000 0.40540500 1.0
Ge Ge26 1 0.00000000 0.52593000 0.90540500 1.0
Ge Ge27 1 0.50000000 0.97407000 0.09459500 1.0
|
[
[
-1.0408805375869458e-15,
2.3070441383972993,
9.77014875
],
[
2.1944159993206105,
3.245782859324085,
3.2567162500000015
],
[
2.1944159993206096,
4.852526668076754,
11.015243479835002
],
[
-1.380968456256242e-15,
0.7003003296446301,
2.0116215201650007
],
[
2.1944159993206096,
4.852526668076754,
8.525054020165001
],
[
-1.380968456256242e-15,
0.7003003296446301,
4.501810979835
],
[
2.1944159993206105,
2.754690839645606,
12.377566967805002
],
[
-1.1650106403640962e-15,
2.7981361580757778,
0.6492980321949987
],
[
2.1944159993206105,
2.754690839645606,
7.1627305321950026
],
[
-1.1650106403640962e-15,
2.7981361580757778,
5.864134467805
],
[
2.1944159993206114,
0.2879696081018312,
11.794588705325001
],
[
-1.3902888673672757e-15,
5.264857389619553,
1.2322762946750008
],
[
2.1944159993206114,
0.2879696081018312,
7.745708794675001
],
[
-1.3902888673672757e-15,
5.264857389619553,
5.281156205325
]
] |
[
[
4.388831998641223,
0,
1.2432549201771986e-15
],
[
-2.1944159993206127,
5.552826997721384,
3.6560039754923877e-16
],
[
0,
0,
13.026865
]
] |
[
63,
63,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.214182
| 0
| 0.064923
| 63
| 63
|
[
"Eu",
"Ga",
"Ge"
] |
mp-13082
|
mp-13082
|
Mn2CoSi
|
# generated using pymatgen
data_Mn2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97858863
_cell_length_b 3.97858863
_cell_length_c 3.97858863
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoSi
_chemical_formula_sum 'Mn2 Co1 Si1'
_cell_volume 44.53199112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.75000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_Mn2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62657400
_cell_length_b 5.62657400
_cell_length_c 5.62657400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoSi
_chemical_formula_sum 'Mn8 Co4 Si4'
_cell_volume 178.12796443
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
Co Co9 1 0.00000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.50000000 1.0
Si Si12 1 0.75000000 0.25000000 0.25000000 1.0
Si Si13 1 0.75000000 0.75000000 0.75000000 1.0
Si Si14 1 0.25000000 0.25000000 0.75000000 1.0
Si Si15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
1.1485196082626423,
0.8121260033282319,
1.9892943149999995
],
[
0,
0,
0
],
[
2.2970392165252846,
1.6242520066564636,
3.9785886299999995
],
[
3.4455588247879265,
2.436378009984695,
5.9678829449999995
]
] |
[
[
3.445558824787927,
0,
1.9892943149999998
],
[
1.1485196082626417,
3.2485040133129264,
1.9892943149999995
],
[
0,
0,
3.97858863
]
] |
[
25,
25,
27,
14
] |
[
1,
1,
1
] | -0.351534
| 0
| 0.007838
| 216
| 216
|
[
"Mn",
"Co",
"Si"
] |
mp-1104199
|
mp-1104199
|
Nd3Pd4
|
# generated using pymatgen
data_Nd3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18333512
_cell_length_b 8.18333512
_cell_length_c 8.18333488
_cell_angle_alpha 114.48717776
_cell_angle_beta 114.48717776
_cell_angle_gamma 114.48718577
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Pd4
_chemical_formula_sum 'Nd6 Pd8'
_cell_volume 320.56429341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97300800 0.59588300 0.72102400 1
Nd Nd1 1 0.72102400 0.97300800 0.59588300 1
Nd Nd2 1 0.59588300 0.72102400 0.97300800 1
Nd Nd3 1 0.02699200 0.40411700 0.27897600 1
Nd Nd4 1 0.27897600 0.02699200 0.40411700 1
Nd Nd5 1 0.40411700 0.27897600 0.02699200 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.94108600 0.77743000 0.44749000 1
Pd Pd9 1 0.44749000 0.94108600 0.77743000 1
Pd Pd10 1 0.77743000 0.44749000 0.94108600 1
Pd Pd11 1 0.05891400 0.22257000 0.55251000 1
Pd Pd12 1 0.55251000 0.05891400 0.22257000 1
Pd Pd13 1 0.22257000 0.55251000 0.05891400 1
|
# generated using pymatgen
data_Nd3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.76401759
_cell_length_b 13.76401759
_cell_length_c 5.86158868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Pd4
_chemical_formula_sum 'Nd18 Pd24'
_cell_volume 961.69289945
_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
Nd Nd0 1 0.87636967 0.37561433 0.09663833 1.0
Nd Nd1 1 0.95771900 0.16742200 0.76330500 1.0
Nd Nd2 1 0.16591133 0.45696367 0.42997167 1.0
Nd Nd3 1 0.79029700 0.95771900 0.23669500 1.0
Nd Nd4 1 0.70894767 0.16591133 0.57002833 1.0
Nd Nd5 1 0.50075533 0.87636967 0.90336167 1.0
Nd Nd6 1 0.54303633 0.70894767 0.42997167 1.0
Nd Nd7 1 0.62438567 0.50075533 0.09663833 1.0
Nd Nd8 1 0.83257800 0.79029700 0.76330500 1.0
Nd Nd9 1 0.45696367 0.29105233 0.57002833 1.0
Nd Nd10 1 0.37561433 0.49924467 0.90336167 1.0
Nd Nd11 1 0.16742200 0.20970300 0.23669500 1.0
Nd Nd12 1 0.20970300 0.04228100 0.76330500 1.0
Nd Nd13 1 0.29105233 0.83408867 0.42997167 1.0
Nd Nd14 1 0.49924467 0.12363033 0.09663833 1.0
Nd Nd15 1 0.12363033 0.62438567 0.90336167 1.0
Nd Nd16 1 0.04228100 0.83257800 0.23669500 1.0
Nd Nd17 1 0.83408867 0.54303633 0.57002833 1.0
Pd Pd18 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd19 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd20 1 0.55241733 0.94117867 0.38866867 1.0
Pd Pd21 1 0.72548800 0.94457200 0.72200200 1.0
Pd Pd22 1 0.72209467 0.11424933 0.05533533 1.0
Pd Pd23 1 0.11424933 0.39215467 0.94466467 1.0
Pd Pd24 1 0.94117867 0.38876133 0.61133133 1.0
Pd Pd25 1 0.94457200 0.21908400 0.27799800 1.0
Pd Pd26 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd27 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd28 1 0.21908400 0.27451200 0.72200200 1.0
Pd Pd29 1 0.39215467 0.27790533 0.05533533 1.0
Pd Pd30 1 0.38876133 0.44758267 0.38866867 1.0
Pd Pd31 1 0.78091600 0.72548800 0.27799800 1.0
Pd Pd32 1 0.60784533 0.72209467 0.94466467 1.0
Pd Pd33 1 0.61123867 0.55241733 0.61133133 1.0
Pd Pd34 1 0.33333333 0.66666667 0.66666667 1.0
Pd Pd35 1 0.33333333 0.66666667 0.16666667 1.0
Pd Pd36 1 0.88575067 0.60784533 0.05533533 1.0
Pd Pd37 1 0.05882133 0.61123867 0.38866867 1.0
Pd Pd38 1 0.05542800 0.78091600 0.72200200 1.0
Pd Pd39 1 0.44758267 0.05882133 0.61133133 1.0
Pd Pd40 1 0.27451200 0.05542800 0.27799800 1.0
Pd Pd41 1 0.27790533 0.88575067 0.94466467 1.0
|
[
[
-0.9019268060478236,
6.020787153906185,
-1.2958043752409285
],
[
1.2269496402436344,
2.5953774898776487,
-0.8206723751605708
],
[
-1.9752362330871251,
5.147852538199057,
2.522217367106477
],
[
3.747957991454391,
0.8612214370852604,
4.687711508910404
],
[
1.619081545162932,
4.286631101113797,
4.212579508830046
],
[
4.821267418493692,
1.7341560527923885,
0.8696897665629985
],
[
0,
0,
0
],
[
2.846030850755456,
6.447423455651535e-17,
-0.6997598560238568
],
[
2.205901702218327,
2.2706499145117176,
2.146886629771167
],
[
0.8011122027617109,
1.1262819979672964,
4.616728287660713
],
[
-1.1058991143944907,
3.4850766785124323,
5.043956005555788
],
[
0.6401294831882404,
4.611358676479728,
1.2450205038983082
],
[
2.0449189826448557,
5.755726593024149,
-1.2248211539912381
],
[
3.9519302998010586,
3.396931912479013,
-1.6520488718863136
]
] |
[
[
5.692061701510912,
0,
-1.399519712047714
],
[
-2.8460305161043458,
6.882008590991445,
-3.3919082742828115
],
[
0,
0,
8.18333512
]
] |
[
60,
60,
60,
60,
60,
60,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.81793
| 0
| 0
| 148
| 148
|
[
"Nd",
"Pd"
] |
mp-1223733
|
mp-1223733
|
K3SnSb3
|
# generated using pymatgen
data_K3SnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20612927
_cell_length_b 9.20612927
_cell_length_c 7.04304959
_cell_angle_alpha 84.42511683
_cell_angle_beta 84.42511683
_cell_angle_gamma 27.76196383
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3SnSb3
_chemical_formula_sum 'K3 Sn1 Sb3'
_cell_volume 276.64847904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00254300 0.00254300 0.99904600 1
K K1 1 0.70591200 0.70591200 0.74949600 1
K K2 1 0.28990400 0.28990400 0.25208700 1
Sn Sn3 1 0.08433500 0.08433500 0.50794400 1
Sb Sb4 1 0.37242600 0.37242600 0.74707800 1
Sb Sb5 1 0.62555300 0.62555300 0.24819600 1
Sb Sb6 1 0.91932600 0.91932600 0.49615300 1
|
# generated using pymatgen
data_K3SnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.87455001
_cell_length_b 4.41720800
_cell_length_c 7.04304959
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.74314439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3SnSb3
_chemical_formula_sum 'K6 Sn2 Sb6'
_cell_volume 553.29695832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99745700 0.00000000 0.99904600 1.0
K K1 1 0.79408800 0.50000000 0.74949600 1.0
K K2 1 0.71009600 0.00000000 0.25208700 1.0
K K3 1 0.49745700 0.50000000 0.99904600 1.0
K K4 1 0.29408800 0.00000000 0.74949600 1.0
K K5 1 0.21009600 0.50000000 0.25208700 1.0
Sn Sn6 1 0.91566500 0.00000000 0.50794400 1.0
Sn Sn7 1 0.41566500 0.50000000 0.50794400 1.0
Sb Sb8 1 0.62757400 0.00000000 0.74707800 1.0
Sb Sb9 1 0.87444700 0.50000000 0.24819600 1.0
Sb Sb10 1 0.58067400 0.50000000 0.49615300 1.0
Sb Sb11 1 0.12757400 0.50000000 0.74707800 1.0
Sb Sb12 1 0.37444700 0.00000000 0.24819600 1.0
Sb Sb13 1 0.08067400 0.00000000 0.49615300 1.0
|
[
[
4.108381523957589,
7.001011652148619,
7.418732170950936
],
[
1.1343833101943466,
5.252240867025924,
4.590363685294128
],
[
3.002416028242809,
1.7665493123992178,
2.9433632166530512
],
[
3.8406775934631487,
3.559517642469894,
6.33544895450301
],
[
2.5648496858884577,
5.235296255691816,
1.17271952875687
],
[
1.5637410049253446,
1.7392823633913543,
6.327790489957815
],
[
0.2620556727108232,
3.4768898872008838,
1.0604271349258438
]
] |
[
[
4.288208596102476,
0,
-1.0597139127852957
],
[
-0.16908346330899554,
7.007696995081927,
-0.684208400090447
],
[
0,
0,
9.20612927
]
] |
[
19,
19,
19,
50,
51,
51,
51
] |
[
1,
1,
1
] | -0.454855
| 0.0548
| 0.016995
| 8
| 8
|
[
"K",
"Sb",
"Sn"
] |
mp-28910
|
mp-28910
|
CrS2
|
# generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31264747
_cell_length_b 3.31264691
_cell_length_c 21.44146744
_cell_angle_alpha 94.73582232
_cell_angle_beta 90.28541895
_cell_angle_gamma 60.14186538
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrS2
_chemical_formula_sum 'Cr2 S4'
_cell_volume 203.18409621
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1
S S2 1 0.31346200 0.37739700 0.06393500 1
S S3 1 0.31344300 0.87745000 0.56400700 1
S S4 1 0.68655700 0.12255000 0.43599300 1
S S5 1 0.68653800 0.62260300 0.93606500 1
|
# generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73356776
_cell_length_b 3.31974794
_cell_length_c 10.71193005
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.77205845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrS2
_chemical_formula_sum 'Cr2 S4'
_cell_volume 203.18409614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
S S2 1 0.81345250 0.50000000 0.87205800 1.0
S S3 1 0.18654750 0.50000000 0.12794200 1.0
S S4 1 0.31345250 0.00000000 0.87205800 1.0
S S5 1 0.68654750 0.00000000 0.12794200 1.0
|
[
[
0,
0,
0
],
[
1.5839085022521948e-16,
7.737746391457258e-17,
10.71193005488041
],
[
3.3917324575792653,
1.9706517067291738,
20.38159478820647
],
[
3.391826324075649,
1.9707062446898231,
9.668131278136586
],
[
1.5485155908354928,
0.8997127368220148,
12.232715064816286
],
[
1.5486094573318763,
0.8997672747826638,
1.5192515547464034
]
] |
[
[
3.3040506340172366,
0,
0.23849309881596892
],
[
1.6362912808939047,
2.870418981511838,
0.2384931343760876
],
[
0,
0,
21.42386010976082
]
] |
[
24,
24,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.861998
| 0
| 0.007823
| 12
| 12
|
[
"Cr",
"S"
] |
mp-765781
|
mp-765781
|
LiVF5
|
# generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25718704
_cell_length_b 5.25718704
_cell_length_c 6.79509747
_cell_angle_alpha 72.00170952
_cell_angle_beta 72.00170952
_cell_angle_gamma 75.31809213
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF5
_chemical_formula_sum 'Li2 V2 F10'
_cell_volume 167.26176436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
V V2 1 0.55487300 0.44512700 0.25000000 1
V V3 1 0.44512700 0.55487300 0.75000000 1
F F4 1 0.33715800 0.67624900 0.05940800 1
F F5 1 0.29993500 0.21831900 0.36085300 1
F F6 1 0.84166400 0.15833600 0.25000000 1
F F7 1 0.78168100 0.70006500 0.13914700 1
F F8 1 0.32375100 0.66284200 0.44059200 1
F F9 1 0.67624900 0.33715800 0.55940800 1
F F10 1 0.21831900 0.29993500 0.86085300 1
F F11 1 0.15833600 0.84166400 0.75000000 1
F F12 1 0.70006500 0.78168100 0.63914700 1
F F13 1 0.66284200 0.32375100 0.94059200 1
|
# generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32381400
_cell_length_b 6.42387600
_cell_length_c 6.79509747
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.97344651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF5
_chemical_formula_sum 'Li4 V4 F20'
_cell_volume 334.52352868
_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 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
V V4 1 0.00000000 0.44512700 0.25000000 1.0
V V5 1 0.00000000 0.55487300 0.75000000 1.0
V V6 1 0.50000000 0.94512700 0.25000000 1.0
V V7 1 0.50000000 0.05487300 0.75000000 1.0
F F8 1 0.99329650 0.66954550 0.05940800 1.0
F F9 1 0.24087300 0.45919200 0.36085300 1.0
F F10 1 0.00000000 0.15833600 0.25000000 1.0
F F11 1 0.75912700 0.45919200 0.13914700 1.0
F F12 1 0.00670350 0.66954550 0.44059200 1.0
F F13 1 0.99329650 0.33045450 0.55940800 1.0
F F14 1 0.24087300 0.54080800 0.86085300 1.0
F F15 1 0.00000000 0.84166400 0.75000000 1.0
F F16 1 0.75912700 0.54080800 0.63914700 1.0
F F17 1 0.00670350 0.33045450 0.94059200 1.0
F F18 1 0.49329650 0.16954550 0.05940800 1.0
F F19 1 0.74087300 0.95919200 0.36085300 1.0
F F20 1 0.50000000 0.65833600 0.25000000 1.0
F F21 1 0.25912700 0.95919200 0.13914700 1.0
F F22 1 0.50670350 0.16954550 0.44059200 1.0
F F23 1 0.49329650 0.83045450 0.55940800 1.0
F F24 1 0.74087300 0.04080800 0.86085300 1.0
F F25 1 0.50000000 0.34166400 0.75000000 1.0
F F26 1 0.25912700 0.04080800 0.63914700 1.0
F F27 1 0.50670350 0.83045450 0.94059200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.397548735
],
[
3.163035697284869,
2.1913964645736312,
6.720734059502471
],
[
2.7101495484893396,
2.731684958421673,
3.3231853245024707
],
[
2.1975624346783773,
3.2632251365810534,
7.994046798804178
],
[
4.519685753599964,
3.4464769963892072,
6.750030600552672
],
[
4.3465291412301506,
0.7795010201913847,
6.720734059502471
],
[
1.6903022541892228,
1.0748022131869122,
6.691437518452268
],
[
2.276304229268472,
3.329228889219151,
5.447421320200761
],
[
3.5968810165057348,
1.5938525337761529,
4.596498063804178
],
[
4.182882991584984,
3.848279209808392,
3.3524818655526727
],
[
1.5266561045440563,
4.14358040280392,
3.3231853245024707
],
[
1.3534994921742436,
1.4766044266060965,
3.2938887834522674
],
[
3.6756228110958302,
1.6598562864142505,
2.0498725852007618
]
] |
[
[
4.999930461147862,
0,
1.6244109570024705
],
[
0.8732547846263453,
4.923081422995304,
1.6244109570024705
],
[
0,
0,
6.79509747
]
] |
[
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.031802
| 1.7843
| 0.068678
| 15
| 15
|
[
"F",
"Li",
"V"
] |
mp-1025143
|
mp-1025143
|
DyB2Rh3
|
# generated using pymatgen
data_DyB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44325242
_cell_length_b 5.44325242
_cell_length_c 3.12819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000515
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Rh3
_chemical_formula_sum 'Dy1 B2 Rh3'
_cell_volume 80.26787994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_DyB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44325242
_cell_length_b 5.44325242
_cell_length_c 3.12819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Rh3
_chemical_formula_sum 'Dy1 B2 Rh3'
_cell_volume 80.26788400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.564099,
0,
9.57734416949788e-17
],
[
1.5640990000000006,
1.57133154343307,
2.7216263512382866
],
[
1.564099000000001,
3.1426630868661403,
2.824765716624109e-7
],
[
3.128198,
8.15872892705281e-17,
2.72162621
],
[
9.023926144236635e-16,
2.356997315149605,
-1.360812893142571
],
[
9.023926144236635e-16,
2.356997315149605,
1.3608133168574297
]
] |
[
[
3.128198,
0,
1.915468833899576e-16
],
[
1.8047852288473274e-15,
4.713994630299211,
-2.7216257862851427
],
[
0,
0,
5.44325242
]
] |
[
66,
5,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.704031
| 0
| 0.006019
| 191
| 191
|
[
"B",
"Dy",
"Rh"
] |
mp-1221602
|
mp-1221602
|
MnZn(FeO2)4
|
# generated using pymatgen
data_MnZn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05651949
_cell_length_b 6.05651949
_cell_length_c 6.05651949
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(FeO2)4
_chemical_formula_sum 'Mn1 Zn1 Fe4 O8'
_cell_volume 157.09210494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.75000000 0.75000000 1
Fe Fe2 1 0.74927600 0.37463800 0.87608600 1
Fe Fe3 1 0.25072400 0.37463800 0.37463800 1
Fe Fe4 1 0.25072400 0.87608600 0.37463800 1
Fe Fe5 1 0.74927600 0.37463800 0.37463800 1
O O6 1 0.27443200 0.13721600 0.58835200 1
O O7 1 0.72556800 0.13721600 0.13721600 1
O O8 1 0.72556800 0.58835200 0.13721600 1
O O9 1 0.27443200 0.13721600 0.13721600 1
O O10 1 0.22912300 0.61456200 0.15631500 1
O O11 1 0.77087700 0.61456200 0.61456200 1
O O12 1 0.77087700 0.15631500 0.61456200 1
O O13 1 0.22912300 0.61456200 0.61456200 1
|
# generated using pymatgen
data_MnZn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56521200
_cell_length_b 8.56521200
_cell_length_c 8.56521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(FeO2)4
_chemical_formula_sum 'Mn4 Zn4 Fe16 O32'
_cell_volume 628.36842052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.87463800 0.87463800 0.62536200 1.0
Fe Fe9 1 0.62536200 0.87463800 0.87463800 1.0
Fe Fe10 1 0.62536200 0.12536200 0.12536200 1.0
Fe Fe11 1 0.87463800 0.12536200 0.37463800 1.0
Fe Fe12 1 0.87463800 0.37463800 0.12536200 1.0
Fe Fe13 1 0.62536200 0.37463800 0.37463800 1.0
Fe Fe14 1 0.62536200 0.62536200 0.62536200 1.0
Fe Fe15 1 0.87463800 0.62536200 0.87463800 1.0
Fe Fe16 1 0.37463800 0.87463800 0.12536200 1.0
Fe Fe17 1 0.12536200 0.87463800 0.37463800 1.0
Fe Fe18 1 0.12536200 0.12536200 0.62536200 1.0
Fe Fe19 1 0.37463800 0.12536200 0.87463800 1.0
Fe Fe20 1 0.37463800 0.37463800 0.62536200 1.0
Fe Fe21 1 0.12536200 0.37463800 0.87463800 1.0
Fe Fe22 1 0.12536200 0.62536200 0.12536200 1.0
Fe Fe23 1 0.37463800 0.62536200 0.37463800 1.0
O O24 1 0.63721600 0.13721600 0.36278400 1.0
O O25 1 0.86278400 0.13721600 0.13721600 1.0
O O26 1 0.86278400 0.36278400 0.36278400 1.0
O O27 1 0.63721600 0.36278400 0.13721600 1.0
O O28 1 0.61456167 0.11456167 0.88543833 1.0
O O29 1 0.88543833 0.11456167 0.61456167 1.0
O O30 1 0.88543833 0.88543833 0.38543833 1.0
O O31 1 0.61456167 0.88543833 0.11456167 1.0
O O32 1 0.63721600 0.63721600 0.86278400 1.0
O O33 1 0.86278400 0.63721600 0.63721600 1.0
O O34 1 0.86278400 0.86278400 0.86278400 1.0
O O35 1 0.63721600 0.86278400 0.63721600 1.0
O O36 1 0.61456167 0.61456167 0.38543833 1.0
O O37 1 0.88543833 0.61456167 0.11456167 1.0
O O38 1 0.88543833 0.38543833 0.88543833 1.0
O O39 1 0.61456167 0.38543833 0.61456167 1.0
O O40 1 0.13721600 0.13721600 0.86278400 1.0
O O41 1 0.36278400 0.13721600 0.63721600 1.0
O O42 1 0.36278400 0.36278400 0.86278400 1.0
O O43 1 0.13721600 0.36278400 0.63721600 1.0
O O44 1 0.11456167 0.11456167 0.38543833 1.0
O O45 1 0.38543833 0.11456167 0.11456167 1.0
O O46 1 0.38543833 0.88543833 0.88543833 1.0
O O47 1 0.11456167 0.88543833 0.61456167 1.0
O O48 1 0.13721600 0.63721600 0.36278400 1.0
O O49 1 0.36278400 0.63721600 0.13721600 1.0
O O50 1 0.36278400 0.86278400 0.36278400 1.0
O O51 1 0.13721600 0.86278400 0.13721600 1.0
O O52 1 0.11456167 0.61456167 0.88543833 1.0
O O53 1 0.38543833 0.61456167 0.61456167 1.0
O O54 1 0.38543833 0.38543833 0.38543833 1.0
O O55 1 0.11456167 0.38543833 0.11456167 1.0
|
[
[
0,
0,
0
],
[
1.748366578951858,
1.2362818639767834,
3.0282597450000015
],
[
3.4967331579037157,
0.6127705235712764,
6.056519490000001
],
[
4.373448082185967,
3.092494796080997,
4.538004697389243
],
[
4.373448082185968,
3.092494796080997,
7.575034282610763
],
[
1.743303309339214,
3.092494796080997,
6.056519490000002
],
[
5.245099736855574,
2.03565182696926,
9.084779235000003
],
[
6.0338508418176,
4.266576846917381,
7.718622246679684
],
[
6.0338508418176,
4.266576846917381,
10.450936223320323
],
[
3.6675975269315235,
4.26657684691738,
9.084779235000003
],
[
3.496731409537137,
4.17212985763701,
6.056522518259748
],
[
2.695552914931921,
1.9060400363499341,
7.444210433367017
],
[
2.695552914931921,
1.9060400363499341,
4.668828546632987
],
[
5.099098888947041,
1.9060400363499335,
6.056522518259748
]
] |
[
[
5.245099736855574,
0,
3.028259745000002
],
[
1.7483665789518585,
4.945127455907134,
3.0282597450000024
],
[
0,
0,
6.05651949
]
] |
[
25,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.753615
| 1.1198
| 0.03696
| 216
| 216
|
[
"Fe",
"Mn",
"O",
"Zn"
] |
mp-1187757
|
mp-1187757
|
Y2RuAu
|
# generated using pymatgen
data_Y2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96923109
_cell_length_b 4.96923109
_cell_length_c 4.96923109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2RuAu
_chemical_formula_sum 'Y2 Ru1 Au1'
_cell_volume 86.76660065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Y2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02755400
_cell_length_b 7.02755400
_cell_length_c 7.02755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2RuAu
_chemical_formula_sum 'Y8 Ru4 Au4'
_cell_volume 347.06640290
_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
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
1.4344934537384784,
1.0143400487061884,
2.4846155449999987
],
[
4.303480361215436,
3.0430201461185673,
7.453846634999998
],
[
0,
0,
0
],
[
2.8689869074769576,
2.0286800974123778,
4.969231089999999
]
] |
[
[
4.303480361215437,
0,
2.4846155449999996
],
[
1.4344934537384777,
4.057360194824757,
2.484615544999999
],
[
0,
0,
4.969231089999999
]
] |
[
39,
39,
44,
79
] |
[
1,
1,
1
] | -0.574498
| 0
| 0.029721
| 225
| 225
|
[
"Au",
"Ru",
"Y"
] |
mp-1219387
|
mp-1219387
|
Sm(GaFe)6
|
# generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 6.61647360
_cell_length_c 6.61647360
_cell_angle_alpha 97.79933262
_cell_angle_beta 112.41442402
_cell_angle_gamma 67.58557598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaFe)6
_chemical_formula_sum 'Sm1 Ga6 Fe6'
_cell_volume 188.76390071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.66788200 0.33211800 0.66788200 1
Ga Ga2 1 0.33211800 0.66788200 0.33211800 1
Ga Ga3 1 0.00000000 0.34546700 0.34546700 1
Ga Ga4 1 0.00000000 0.65453300 0.65453300 1
Ga Ga5 1 0.50000000 0.81168800 0.81168800 1
Ga Ga6 1 0.50000000 0.18831200 0.18831200 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.74320500 0.75679500 0.24320500 1
Fe Fe12 1 0.25679500 0.24320500 0.75679500 1
|
# generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 8.60100799
_cell_length_c 8.69906999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaFe)6
_chemical_formula_sum 'Sm2 Ga12 Fe12'
_cell_volume 377.52780094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.83211800 0.50000000 1.0
Ga Ga3 1 0.50000000 0.16788200 0.50000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.34546700 1.0
Ga Ga5 1 0.00000000 0.00000000 0.65453300 1.0
Ga Ga6 1 0.50000000 0.00000000 0.81168800 1.0
Ga Ga7 1 0.50000000 0.00000000 0.18831200 1.0
Ga Ga8 1 0.00000000 0.33211800 0.00000000 1.0
Ga Ga9 1 0.00000000 0.66788200 0.00000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.84546700 1.0
Ga Ga11 1 0.50000000 0.50000000 0.15453300 1.0
Ga Ga12 1 0.00000000 0.50000000 0.31168800 1.0
Ga Ga13 1 0.00000000 0.50000000 0.68831200 1.0
Fe Fe14 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe15 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe16 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.00000000 0.25679500 0.50000000 1.0
Fe Fe19 1 0.00000000 0.74320500 0.50000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.50000000 0.75679500 0.00000000 1.0
Fe Fe25 1 0.50000000 0.24320500 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.430366372676597,
2.031302255402473,
6.683767131156733
],
[
6.204584259650483,
4.084904199539665,
4.806715390968258
],
[
3.849697002559975,
2.1129474953694953,
3.8995483311899504
],
[
3.120698053322363,
4.003258959572642,
5.666970720673131
],
[
5.082291813319576,
4.964451384999073,
7.527657799061608
],
[
1.8881032425627617,
1.1517550699430639,
2.038861252801474
],
[
8.663949088057297e-17,
0,
3.308236419396668
],
[
2.3322777882223718,
0,
4.2702181545276225
],
[
3.4851975279411684,
3.0581032274710687,
8.091495945328209
],
[
5.817475316163541,
3.0581032274710687,
9.053477680459164
],
[
4.077325577063346,
4.628714464067935,
3.3476753012329437
],
[
2.8930694788189917,
1.4874919908742026,
6.218843750630136
]
] |
[
[
4.6645555764447435,
0,
1.92396347026191
],
[
2.3058394794375943,
6.116206454942137,
1.026082742807835
],
[
0,
0,
6.616472838793336
]
] |
[
62,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.302898
| 0
| 0
| 71
| 71
|
[
"Fe",
"Ga",
"Sm"
] |
mp-1112176
|
mp-1112176
|
CsTlCl3
|
# generated using pymatgen
data_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02255777
_cell_length_b 8.02255777
_cell_length_c 8.02255777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlCl3
_chemical_formula_sum 'Cs2 Tl2 Cl6'
_cell_volume 365.10985970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76726400 0.23273600 0.23273600 1
Cl Cl5 1 0.23273600 0.23273600 0.76726400 1
Cl Cl6 1 0.23273600 0.76726400 0.76726400 1
Cl Cl7 1 0.23273600 0.76726400 0.23273600 1
Cl Cl8 1 0.76726400 0.23273600 0.76726400 1
Cl Cl9 1 0.76726400 0.76726400 0.23273600 1
|
# generated using pymatgen
data_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34561000
_cell_length_b 11.34561000
_cell_length_c 11.34561000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlCl3
_chemical_formula_sum 'Cs8 Tl8 Cl24'
_cell_volume 1460.43944006
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 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
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl10 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl12 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl13 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23273600 0.00000000 1.0
Cl Cl17 1 0.73273600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76726400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73273600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26726400 1.0
Cl Cl21 1 0.76726400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73273600 0.50000000 1.0
Cl Cl23 1 0.73273600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26726400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23273600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76726400 1.0
Cl Cl27 1 0.76726400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23273600 0.50000000 1.0
Cl Cl29 1 0.23273600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76726400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23273600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76726400 1.0
Cl Cl33 1 0.26726400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73273600 0.00000000 1.0
Cl Cl35 1 0.23273600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26726400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73273600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26726400 1.0
Cl Cl39 1 0.26726400 0.50000000 0.00000000 1.0
|
[
[
2.3159129440494115,
1.6375977473750403,
4.011278885
],
[
6.947738832148236,
4.912793242125122,
12.033836654999998
],
[
4.631825888098823,
3.2751954947500805,
8.022557769999999
],
[
0,
0,
0
],
[
3.3939055739419777,
5.025879192167853,
5.878416890158719
],
[
2.1559852597851346,
1.5245117973323106,
8.02255777
],
[
5.869746202255668,
1.5245117973323106,
10.16669864984128
],
[
3.3939055739419794,
5.025879192167853,
10.16669864984128
],
[
5.8697462022556675,
1.5245117973323097,
5.87841689015872
],
[
7.10766651641251,
5.025879192167854,
8.02255777
]
] |
[
[
6.947738832148237,
0,
4.011278884999999
],
[
2.315912944049411,
6.550390989500164,
4.011278884999999
],
[
0,
0,
8.02255777
]
] |
[
55,
55,
81,
81,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.682655
| 1.2719
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Tl"
] |
mp-30809
|
mp-30809
|
Th7Ni3
|
# generated using pymatgen
data_Th7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82636859
_cell_length_b 9.82636859
_cell_length_c 6.21455900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Ni3
_chemical_formula_sum 'Th14 Ni6'
_cell_volume 519.66926416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.07034700 1
Th Th1 1 0.66666700 0.33333300 0.57034700 1
Th Th2 1 0.12696000 0.87304000 0.24101400 1
Th Th3 1 0.25391900 0.12696000 0.74101400 1
Th Th4 1 0.87304000 0.74608100 0.74101400 1
Th Th5 1 0.12696000 0.25391900 0.24101400 1
Th Th6 1 0.74608100 0.87304000 0.24101400 1
Th Th7 1 0.87304000 0.12696000 0.74101400 1
Th Th8 1 0.54433500 0.45566500 0.03861400 1
Th Th9 1 0.08867000 0.54433500 0.53861400 1
Th Th10 1 0.45566500 0.91133000 0.53861400 1
Th Th11 1 0.54433500 0.08867000 0.03861400 1
Th Th12 1 0.91133000 0.45566500 0.03861400 1
Th Th13 1 0.45566500 0.54433500 0.53861400 1
Ni Ni14 1 0.81355800 0.18644200 0.30692400 1
Ni Ni15 1 0.62711500 0.81355800 0.80692400 1
Ni Ni16 1 0.18644200 0.37288500 0.80692400 1
Ni Ni17 1 0.81355800 0.62711500 0.30692400 1
Ni Ni18 1 0.37288500 0.18644200 0.30692400 1
Ni Ni19 1 0.18644200 0.81355800 0.80692400 1
|
# generated using pymatgen
data_Th7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82636859
_cell_length_b 9.82636859
_cell_length_c 6.21455900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Ni3
_chemical_formula_sum 'Th14 Ni6'
_cell_volume 519.66928473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.07034700 1.0
Th Th1 1 0.66666667 0.33333333 0.57034700 1.0
Th Th2 1 0.12696000 0.87304000 0.24101400 1.0
Th Th3 1 0.25392000 0.12696000 0.74101400 1.0
Th Th4 1 0.87304000 0.74608000 0.74101400 1.0
Th Th5 1 0.12696000 0.25392000 0.24101400 1.0
Th Th6 1 0.74608000 0.87304000 0.24101400 1.0
Th Th7 1 0.87304000 0.12696000 0.74101400 1.0
Th Th8 1 0.54433500 0.45566500 0.03861400 1.0
Th Th9 1 0.08867000 0.54433500 0.53861400 1.0
Th Th10 1 0.45566500 0.91133000 0.53861400 1.0
Th Th11 1 0.54433500 0.08867000 0.03861400 1.0
Th Th12 1 0.91133000 0.45566500 0.03861400 1.0
Th Th13 1 0.45566500 0.54433500 0.53861400 1.0
Ni Ni14 1 0.81355800 0.18644200 0.30692400 1.0
Ni Ni15 1 0.62711600 0.81355800 0.80692400 1.0
Ni Ni16 1 0.18644200 0.37288400 0.80692400 1.0
Ni Ni17 1 0.81355800 0.62711600 0.30692400 1.0
Ni Ni18 1 0.37288400 0.18644200 0.30692400 1.0
Ni Ni19 1 0.18644200 0.81355800 0.80692400 1.0
|
[
[
5.777383418027002,
5.673256322494668,
3.9507784600664776e-7
],
[
2.6701039180270008,
2.8366281612473347,
4.913184492538922
],
[
4.716763277174002,
7.429469549686116,
3.0418511780985447
],
[
1.6094837771740023,
6.349063125514715,
4.913189650324407
],
[
1.6094837771740016,
1.080414934055885,
7.955044857327612
],
[
4.716763277174002,
7.429469549686116,
-3.0418599697108446
],
[
4.7167632771740005,
2.160821358227285,
-0.000004762707637866718
],
[
1.609483777174001,
1.0804149340558842,
1.8713337095182223
],
[
5.974590018774002,
3.8776565132842995,
6.716298635378244
],
[
2.867310518774003,
7.755313026568597,
5.400694418942958e-7
],
[
2.867310518774002,
4.632227970457702,
1.8031143929255733
],
[
5.974590018774002,
3.8776565132842995,
3.1100704946911955
],
[
5.974590018774,
0.7545714571734035,
4.913184347547327
],
[
2.867310518774002,
4.632227970457702,
-1.8031137477614758
],
[
4.307161693484002,
1.586599882917827,
2.7480718294738242
],
[
1.1998821934840014,
3.1732082757201363,
0.000005134162197905721
],
[
1.199882193484003,
6.923284600824174,
-2.1651022675181255
],
[
4.307161693484002,
1.586599882917827,
7.078287155134894
],
[
4.3071616934840025,
5.336676208021865,
4.91317975345457
],
[
1.1998821934840036,
6.923284600824174,
2.165113058142944
]
] |
[
[
6.214559,
0,
3.8053198937311884e-16
],
[
3.2580677365938746e-15,
8.509884483742,
-4.91318370238323
],
[
0,
0,
9.82636859
]
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.278086
| 0
| 0
| 186
| 186
|
[
"Ni",
"Th"
] |
mp-1226363
|
mp-1226363
|
Cr2S2BrCl
|
# generated using pymatgen
data_Cr2S2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50363700
_cell_length_b 4.75044800
_cell_length_c 8.17269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2S2BrCl
_chemical_formula_sum 'Cr2 S2 Br1 Cl1'
_cell_volume 136.02508856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.12447100 1
Cr Cr1 1 0.50000000 0.00000000 0.86790100 1
S S2 1 0.50000000 0.50000000 0.92632400 1
S S3 1 0.00000000 0.00000000 0.06710200 1
Br Br4 1 0.50000000 0.50000000 0.34479400 1
Cl Cl5 1 0.00000000 0.00000000 0.66940900 1
|
# generated using pymatgen
data_Cr2S2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50363700
_cell_length_b 4.75044800
_cell_length_c 8.17269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2S2BrCl
_chemical_formula_sum 'Cr2 S2 Br1 Cl1'
_cell_volume 136.02508856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.12447100 1.0
Cr Cr1 1 0.50000000 0.00000000 0.86790100 1.0
S S2 1 0.50000000 0.50000000 0.92632400 1.0
S S3 1 0.00000000 0.00000000 0.06710200 1.0
Br Br4 1 0.50000000 0.50000000 0.34479400 1.0
Cl Cl5 1 0.00000000 0.00000000 0.66940900 1.0
|
[
[
-1.4544052344289863e-16,
2.375224,
1.017263643816
],
[
1.7518185,
0,
7.093091031096001
],
[
1.7518184999999997,
2.375224,
7.570564449504
],
[
0,
0,
0.548404246992
],
[
1.7518184999999997,
2.375224,
2.8178965446240003
],
[
0,
0,
5.470876256664001
]
] |
[
[
3.503637,
0,
2.1453589187121175e-16
],
[
-2.9088104688579725e-16,
4.750448,
2.9088104688579725e-16
],
[
0,
0,
8.172696
]
] |
[
24,
24,
16,
16,
35,
17
] |
[
1,
1,
1
] | -1.192501
| 0
| 0
| 25
| 25
|
[
"Br",
"Cl",
"Cr",
"S"
] |
mp-622848
|
mp-622848
|
Sm2Ga9Ru5
|
# generated using pymatgen
data_Sm2Ga9Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12472456
_cell_length_b 8.12472456
_cell_length_c 8.12472456
_cell_angle_alpha 134.99612975
_cell_angle_beta 134.99612975
_cell_angle_gamma 65.53621304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga9Ru5
_chemical_formula_sum 'Sm2 Ga9 Ru5'
_cell_volume 264.21891515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sm Sm1 1 0.50000000 0.00000000 0.50000000 1
Ga Ga2 1 0.44102200 0.85924700 0.00000000 1
Ga Ga3 1 0.14075300 0.14075300 0.58177500 1
Ga Ga4 1 0.85924700 0.44102200 0.00000000 1
Ga Ga5 1 0.85924700 0.85924700 0.41822500 1
Ga Ga6 1 0.55897800 0.14075300 0.00000000 1
Ga Ga7 1 0.14075300 0.55897800 0.00000000 1
Ga Ga8 1 0.55897800 0.55897800 0.41822500 1
Ga Ga9 1 0.00000000 0.00000000 0.00000000 1
Ga Ga10 1 0.44102200 0.44102200 0.58177500 1
Ru Ru11 1 0.17885600 0.17885600 0.00000000 1
Ru Ru12 1 0.82114400 0.82114400 0.00000000 1
Ru Ru13 1 0.25000000 0.75000000 0.50000000 1
Ru Ru14 1 0.75000000 0.25000000 0.50000000 1
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sm2Ga9Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21890200
_cell_length_b 6.21890200
_cell_length_c 13.66364200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga9Ru5
_chemical_formula_sum 'Sm4 Ga18 Ru10'
_cell_volume 528.43782971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.29088750 0.70911250 0.84986550 1.0
Ga Ga5 1 0.79088750 0.79088750 0.65013450 1.0
Ga Ga6 1 0.70911250 0.29088750 0.84986550 1.0
Ga Ga7 1 0.70911250 0.70911250 0.84986550 1.0
Ga Ga8 1 0.20911250 0.79088750 0.65013450 1.0
Ga Ga9 1 0.79088750 0.20911250 0.65013450 1.0
Ga Ga10 1 0.20911250 0.20911250 0.65013450 1.0
Ga Ga11 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.29088750 0.29088750 0.84986550 1.0
Ga Ga13 1 0.79088750 0.20911250 0.34986550 1.0
Ga Ga14 1 0.29088750 0.29088750 0.15013450 1.0
Ga Ga15 1 0.20911250 0.79088750 0.34986550 1.0
Ga Ga16 1 0.20911250 0.20911250 0.34986550 1.0
Ga Ga17 1 0.70911250 0.29088750 0.15013450 1.0
Ga Ga18 1 0.29088750 0.70911250 0.15013450 1.0
Ga Ga19 1 0.70911250 0.70911250 0.15013450 1.0
Ga Ga20 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga21 1 0.79088750 0.79088750 0.34986550 1.0
Ru Ru22 1 0.00000000 0.00000000 0.82114400 1.0
Ru Ru23 1 0.50000000 0.50000000 0.67885600 1.0
Ru Ru24 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru25 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru26 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru27 1 0.50000000 0.50000000 0.32114400 1.0
Ru Ru28 1 0.00000000 0.00000000 0.17885600 1.0
Ru Ru29 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru30 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru31 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-0.4929746507798093,
2.8301032456316944,
-1.1900324057132265
],
[
2.8727179440551227,
2.6570942557146202e-17,
-1.1900324061965062
],
[
2.099038293373731,
2.4962755871899627,
0.3402810319505324
],
[
0.2575633688719889,
3.1639309040734265,
4.01971651039307
],
[
4.089574571033865,
4.863515446998593,
-1.650524179971363
],
[
4.5019232176786375,
2.4962755871899622,
-0.6551215742125361
],
[
2.660448293176896,
3.1639309040734265,
3.0243139042300036
],
[
0.6699120155167604,
0.7966910442647955,
5.015119116151899
],
[
3.0727969398216675,
0.7966910442647959,
4.0197165099888315
],
[
0,
0,
0
],
[
1.6866896467289594,
4.863515446998593,
-0.6551215738082964
],
[
0.8512627329240987,
1.0123618922014048,
2.054933727808866
],
[
3.9082238536265272,
4.647844599061985,
1.309661208371669
],
[
0.6968969958578475,
4.245154868447542,
1.6822974683319076
],
[
4.062589590692779,
1.4150516228158472,
1.682297467848628
],
[
2.3797432932753133,
2.8301032456316944,
-2.3800648119097327
]
] |
[
[
5.745435888110245,
0,
-2.3800648123930124
],
[
-0.9859493015596186,
5.660206491263389,
-2.380064811426453
],
[
0,
0,
8.12472456
]
] |
[
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.511957
| 0
| 0
| 139
| 139
|
[
"Ga",
"Ru",
"Sm"
] |
mp-1094725
|
mp-1094725
|
MgSn3
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33668974
_cell_length_b 3.33668974
_cell_length_c 10.87817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999477
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg1 Sn3'
_cell_volume 104.88622779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.66666700 0.33333300 0.73349300 1
Sn Sn3 1 0.66666700 0.33333300 0.26650700 1
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33668974
_cell_length_b 3.33668974
_cell_length_c 10.87817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg1 Sn3'
_cell_volume 104.88622250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.73349300 1.0
Sn Sn3 1 0.66666667 0.33333333 0.26650700 1.0
|
[
[
0,
0,
5.439089
],
[
0,
0,
0
],
[
6.906812157843772e-16,
1.9264386688286876,
2.899110584246001
],
[
6.906812157843772e-16,
1.9264386688286876,
7.979067415754
]
] |
[
[
3.336690003770067,
0,
9.45207350287625e-16
],
[
-1.6683450018850323,
2.889658003243031,
2.0431332049194072e-16
],
[
0,
0,
10.878178
]
] |
[
12,
50,
50,
50
] |
[
1,
1,
1
] | -0.000415
| 0
| 0.069761
| 187
| 187
|
[
"Mg",
"Sn"
] |
mp-1007900
|
mp-1007900
|
EuTlS2
|
# generated using pymatgen
data_EuTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72425137
_cell_length_b 7.72425137
_cell_length_c 7.72425214
_cell_angle_alpha 31.48951833
_cell_angle_beta 31.48951833
_cell_angle_gamma 31.48951450
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlS2
_chemical_formula_sum 'Eu1 Tl1 S2'
_cell_volume 111.63183347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.73594200 0.73594200 0.73594200 1
S S3 1 0.26405800 0.26405800 0.26405800 1
|
# generated using pymatgen
data_EuTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19198835
_cell_length_b 4.19198835
_cell_length_c 22.00586891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlS2
_chemical_formula_sum 'Eu3 Tl3 S6'
_cell_volume 334.89548160
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl4 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.73594200 1.0
S S7 1 0.33333333 0.66666667 0.93072467 1.0
S S8 1 0.66666667 0.33333333 0.06927533 1.0
S S9 1 0.00000000 0.00000000 0.26405800 1.0
S S10 1 0.33333333 0.66666667 0.40260867 1.0
S S11 1 0.66666667 0.33333333 0.59739133 1.0
|
[
[
0,
0,
0
],
[
2.9458548655486987,
1.7909761256587808,
4.999633034561786
],
[
4.33595664292328,
2.6361091037391486,
7.793230015779417
],
[
1.5557530881741166,
0.9458431475784128,
2.206036053344151
]
] |
[
[
4.0347053449772865,
0,
1.137506964561786
],
[
1.8570043861201109,
3.5819522513175626,
1.137506964561786
],
[
0,
0,
7.72425214
]
] |
[
63,
81,
16,
16
] |
[
1,
1,
1
] | -1.429918
| 0
| 0.027559
| 166
| 166
|
[
"Eu",
"S",
"Tl"
] |
mp-5625
|
mp-5625
|
Ag2SO4
|
# generated using pymatgen
data_Ag2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46656755
_cell_length_b 6.86440369
_cell_length_c 6.38816674
_cell_angle_alpha 79.32484533
_cell_angle_beta 52.81935230
_cell_angle_gamma 47.85580237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SO4
_chemical_formula_sum 'Ag4 S2 O8'
_cell_volume 203.50841288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94977100 0.55022900 0.94977100 1
Ag Ag1 1 0.55022900 0.94977100 0.55022900 1
Ag Ag2 1 0.30022900 0.69977100 0.30022900 1
Ag Ag3 1 0.69977100 0.30022900 0.69977100 1
S S4 1 0.25000000 0.25000000 0.25000000 1
S S5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.95409800 0.40748900 0.39177800 1
O O7 1 0.24663600 0.39177800 0.40748900 1
O O8 1 0.39177800 0.24663600 0.95409800 1
O O9 1 0.40748900 0.95409800 0.24663600 1
O O10 1 0.29590200 0.84251100 0.85822200 1
O O11 1 0.00336400 0.85822200 0.84251100 1
O O12 1 0.84251100 0.29590200 0.00336400 1
O O13 1 0.85822200 0.00336400 0.29590200 1
|
# generated using pymatgen
data_Ag2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70016600
_cell_length_b 11.43428200
_cell_length_c 12.48952600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SO4
_chemical_formula_sum 'Ag16 S8 O32'
_cell_volume 814.03365083
_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
Ag Ag0 1 0.75000000 0.44977100 0.25000000 1.0
Ag Ag1 1 0.75000000 0.05022900 0.25000000 1.0
Ag Ag2 1 0.00000000 0.30022900 0.00000000 1.0
Ag Ag3 1 0.50000000 0.19977100 0.00000000 1.0
Ag Ag4 1 0.75000000 0.94977100 0.75000000 1.0
Ag Ag5 1 0.75000000 0.55022900 0.75000000 1.0
Ag Ag6 1 0.00000000 0.80022900 0.50000000 1.0
Ag Ag7 1 0.50000000 0.69977100 0.50000000 1.0
Ag Ag8 1 0.25000000 0.44977100 0.75000000 1.0
Ag Ag9 1 0.25000000 0.05022900 0.75000000 1.0
Ag Ag10 1 0.50000000 0.30022900 0.50000000 1.0
Ag Ag11 1 0.00000000 0.19977100 0.50000000 1.0
Ag Ag12 1 0.25000000 0.94977100 0.25000000 1.0
Ag Ag13 1 0.25000000 0.55022900 0.25000000 1.0
Ag Ag14 1 0.50000000 0.80022900 0.00000000 1.0
Ag Ag15 1 0.00000000 0.69977100 0.00000000 1.0
S S16 1 0.25000000 0.25000000 0.25000000 1.0
S S17 1 0.00000000 0.00000000 0.00000000 1.0
S S18 1 0.25000000 0.75000000 0.75000000 1.0
S S19 1 0.00000000 0.50000000 0.50000000 1.0
S S20 1 0.75000000 0.25000000 0.75000000 1.0
S S21 1 0.50000000 0.00000000 0.50000000 1.0
S S22 1 0.75000000 0.75000000 0.25000000 1.0
S S23 1 0.50000000 0.50000000 0.00000000 1.0
O O24 1 0.10036650 0.17293800 0.31920650 1.0
O O25 1 0.10036650 0.32706200 0.18079350 1.0
O O26 1 0.39963350 0.17293800 0.18079350 1.0
O O27 1 0.39963350 0.32706200 0.31920650 1.0
O O28 1 0.64963350 0.07706200 0.43079350 1.0
O O29 1 0.64963350 0.42293800 0.06920650 1.0
O O30 1 0.85036650 0.42293800 0.43079350 1.0
O O31 1 0.85036650 0.07706200 0.06920650 1.0
O O32 1 0.10036650 0.67293800 0.81920650 1.0
O O33 1 0.10036650 0.82706200 0.68079350 1.0
O O34 1 0.39963350 0.67293800 0.68079350 1.0
O O35 1 0.39963350 0.82706200 0.81920650 1.0
O O36 1 0.64963350 0.57706200 0.93079350 1.0
O O37 1 0.64963350 0.92293800 0.56920650 1.0
O O38 1 0.85036650 0.92293800 0.93079350 1.0
O O39 1 0.85036650 0.57706200 0.56920650 1.0
O O40 1 0.60036650 0.17293800 0.81920650 1.0
O O41 1 0.60036650 0.32706200 0.68079350 1.0
O O42 1 0.89963350 0.17293800 0.68079350 1.0
O O43 1 0.89963350 0.32706200 0.81920650 1.0
O O44 1 0.14963350 0.07706200 0.93079350 1.0
O O45 1 0.14963350 0.42293800 0.56920650 1.0
O O46 1 0.35036650 0.42293800 0.93079350 1.0
O O47 1 0.35036650 0.07706200 0.56920650 1.0
O O48 1 0.60036650 0.67293800 0.31920650 1.0
O O49 1 0.60036650 0.82706200 0.18079350 1.0
O O50 1 0.89963350 0.67293800 0.18079350 1.0
O O51 1 0.89963350 0.82706200 0.31920650 1.0
O O52 1 0.14963350 0.57706200 0.43079350 1.0
O O53 1 0.14963350 0.92293800 0.06920650 1.0
O O54 1 0.35036650 0.92293800 0.43079350 1.0
O O55 1 0.35036650 0.57706200 0.06920650 1.0
|
[
[
2.5928097565755808,
0.5743325503662817,
4.615549075130112
],
[
2.592809756363982,
5.142808447526171,
4.615549073904749
],
[
2.5928097564963837,
2.2842379485799458,
1.1833472304761985
],
[
5.1856195130453635,
3.432903049312505,
2.3666944612569822
],
[
5.185619513071965,
2.8585704989462255,
5.798896305606311
],
[
0,
0,
0
],
[
5.602683333619639,
3.739719138105402,
6.939365148600741
],
[
1.1348235669878115,
1.9774161426460515,
3.000000870990215
],
[
4.768560878062178,
3.739719138105402,
4.658422964429969
],
[
4.05080113165289,
1.9774161426460521,
6.231092780808108
],
[
7.361365448994071,
4.835992358733274,
9.273976537129311
],
[
4.050795946084152,
0.8811543563001752,
2.7988954346160946
],
[
1.1348183814190738,
0.8811543563001746,
6.4322072131887635
],
[
3.009868391347168,
4.835992358733273,
2.323820570731762
]
] |
[
[
5.185619513204365,
0,
2.3666944621777617
],
[
2.5928097563373824,
5.717140997892448,
1.1833472295554193
],
[
0,
0,
6.86440368839056
]
] |
[
47,
47,
47,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.331572
| 1.2703
| 0
| 70
| 70
|
[
"Ag",
"S",
"O"
] |
mp-7615
|
mp-7615
|
Rb3TlF6
|
# generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96736507
_cell_length_b 6.96736507
_cell_length_c 6.96736507
_cell_angle_alpha 119.68924067
_cell_angle_beta 119.68924067
_cell_angle_gamma 90.53909901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TlF6
_chemical_formula_sum 'Rb3 Tl1 F6'
_cell_volume 240.27304180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1
Rb Rb1 1 0.75000000 0.25000000 0.50000000 1
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.00000000 0.69009600 0.69009600 1
F F5 1 0.69009600 0.00000000 0.69009600 1
F F6 1 0.30990400 0.00000000 0.30990400 1
F F7 1 0.00000000 0.30990400 0.30990400 1
F F8 1 0.23218800 0.23218800 0.00000000 1
F F9 1 0.76781200 0.76781200 0.00000000 1
|
# generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00006600
_cell_length_b 7.00006600
_cell_length_c 9.80687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TlF6
_chemical_formula_sum 'Rb6 Tl2 F12'
_cell_volume 480.54608340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb4 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.69009600 0.00000000 1.0
F F9 1 0.69009600 0.00000000 0.00000000 1.0
F F10 1 0.30990400 0.00000000 0.00000000 1.0
F F11 1 0.00000000 0.30990400 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.76781200 1.0
F F13 1 0.00000000 0.00000000 0.23218800 1.0
F F14 1 0.50000000 0.19009600 0.50000000 1.0
F F15 1 0.19009600 0.50000000 0.50000000 1.0
F F16 1 0.80990400 0.50000000 0.50000000 1.0
F F17 1 0.50000000 0.80990400 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.26781200 1.0
F F19 1 0.50000000 0.50000000 0.73218800 1.0
|
[
[
2.023921303527632,
1.4243798844031914,
3.483682535123311
],
[
0.019042901052793715,
4.273139653209574,
-0.03277766886287106
],
[
-2.0048784024748394,
2.848759768806383,
3.450904866013818
],
[
0,
0,
0
],
[
1.875762451737417,
9.784562869371586e-17,
1.0897650831325625
],
[
0.6331227788562919,
1.7656840947843462,
5.877599987020295
],
[
1.4098414257241338,
3.9318354428284192,
4.540669949240145
],
[
4.1769585577926875,
2.580620478479291e-16,
2.4266951211002414
],
[
5.121703596502449,
1.3228956663992328,
-1.8483874677071621
],
[
2.9739816176080827,
4.374623871213533,
1.8483874682004084
]
] |
[
[
6.052721009530106,
0,
-3.450904865767195
],
[
-4.009756804949679,
5.697519537612766,
-0.065555337972364
],
[
0,
0,
6.96736507
]
] |
[
37,
37,
37,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.630441
| 3.2729
| 0.03681
| 139
| 139
|
[
"Rb",
"Tl",
"F"
] |
mp-1206994
|
mp-1206994
|
La3SnN
|
# generated using pymatgen
data_La3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11505600
_cell_length_b 5.11505600
_cell_length_c 5.11505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3SnN
_chemical_formula_sum 'La3 Sn1 N1'
_cell_volume 133.82929134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
La La1 1 0.00000000 0.50000000 0.00000000 1
La La2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11505600
_cell_length_b 5.11505600
_cell_length_c 5.11505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3SnN
_chemical_formula_sum 'La3 Sn1 N1'
_cell_volume 133.82929134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.00000000 1.0
La La2 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.557528,
0,
1.566034239464866e-16
],
[
-1.566034239464866e-16,
2.557528,
1.566034239464866e-16
],
[
0,
0,
2.557528
],
[
2.557528,
2.557528,
2.5575280000000005
],
[
0,
0,
0
]
] |
[
[
5.115056,
0,
3.132068478929732e-16
],
[
-3.132068478929732e-16,
5.115056,
3.132068478929732e-16
],
[
0,
0,
5.115056
]
] |
[
57,
57,
57,
50,
7
] |
[
1,
1,
1
] | -1.074928
| 0
| 0
| 221
| 221
|
[
"La",
"N",
"Sn"
] |
mp-7577
|
mp-7577
|
CoSi
|
# generated using pymatgen
data_CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43319800
_cell_length_b 4.43319800
_cell_length_c 4.43319800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSi
_chemical_formula_sum 'Co4 Si4'
_cell_volume 87.12672424
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.85490000 0.64510000 0.35490000 1
Co Co1 1 0.64510000 0.35490000 0.85490000 1
Co Co2 1 0.35490000 0.85490000 0.64510000 1
Co Co3 1 0.14510000 0.14510000 0.14510000 1
Si Si4 1 0.15680400 0.34319600 0.65680400 1
Si Si5 1 0.34319600 0.65680400 0.15680400 1
Si Si6 1 0.65680400 0.15680400 0.34319600 1
Si Si7 1 0.84319600 0.84319600 0.84319600 1
|
# generated using pymatgen
data_CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43319800
_cell_length_b 4.43319800
_cell_length_c 4.43319800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSi
_chemical_formula_sum 'Co4 Si4'
_cell_volume 87.12672424
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.85490000 0.64510000 0.35490000 1.0
Co Co1 1 0.64510000 0.35490000 0.85490000 1.0
Co Co2 1 0.35490000 0.85490000 0.64510000 1.0
Co Co3 1 0.14510000 0.14510000 0.14510000 1.0
Si Si4 1 0.15680400 0.34319600 0.65680400 1.0
Si Si5 1 0.34319600 0.65680400 0.15680400 1.0
Si Si6 1 0.65680400 0.15680400 0.34319600 1.0
Si Si7 1 0.84319600 0.84319600 0.84319600 1.0
|
[
[
3.7899409702,
2.8598560298,
1.5733419702000004
],
[
2.8598560298,
1.5733419702,
3.7899409702000004
],
[
1.5733419701999998,
3.7899409702,
2.8598560298000004
],
[
0.6432570298,
0.6432570298,
0.6432570298000001
],
[
0.6951431791919999,
1.521455820808,
2.911742179192
],
[
1.5214558208079998,
2.911742179192,
0.6951431791920003
],
[
2.911742179192,
0.695143179192,
1.5214558208080002
],
[
3.7380548208079993,
3.738054820808,
3.7380548208080002
]
] |
[
[
4.433198,
0,
2.714550870343224e-16
],
[
-2.714550870343224e-16,
4.433198,
2.714550870343224e-16
],
[
0,
0,
4.433198
]
] |
[
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.580395
| 0
| 0
| 198
| 198
|
[
"Co",
"Si"
] |
mp-20785
|
mp-20785
|
Nd(FeGe)2
|
# generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09589206
_cell_length_b 6.09589206
_cell_length_c 6.09589206
_cell_angle_alpha 141.36709584
_cell_angle_beta 141.36709584
_cell_angle_gamma 55.78332124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeGe)2
_chemical_formula_sum 'Nd1 Fe2 Ge2'
_cell_volume 87.62640445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62159200 0.62159200 0.00000000 1
Ge Ge4 1 0.37840800 0.37840800 0.00000000 1
|
# generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03286400
_cell_length_b 4.03286400
_cell_length_c 10.77551001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeGe)2
_chemical_formula_sum 'Nd2 Fe4 Ge4'
_cell_volume 175.25280923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87840800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62159200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37840800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12159200 1.0
|
[
[
0,
0,
0
],
[
2.737479842079015,
0.9442509625448283,
1.7139335587533444
],
[
0.6007635504627222,
2.832752887634485,
1.7139335587197246
],
[
2.0750253868568036,
2.34775537724066,
-0.1759995453561595
],
[
1.263218005684934,
1.4292484729386539,
3.6038666628292297
]
] |
[
[
3.805837987887162,
0,
-1.3340124712298456
],
[
-0.46759459534542475,
3.7770038501793133,
-1.334012471297085
],
[
0,
0,
6.09589206
]
] |
[
60,
26,
26,
32,
32
] |
[
1,
1,
1
] | -0.43563
| 0
| 0
| 139
| 139
|
[
"Fe",
"Ge",
"Nd"
] |
mp-1080045
|
mp-1080045
|
SrHBrO
|
# generated using pymatgen
data_SrHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95057739
_cell_length_b 5.95057739
_cell_length_c 7.43683792
_cell_angle_alpha 74.39653093
_cell_angle_beta 74.39653093
_cell_angle_gamma 42.75990748
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHBrO
_chemical_formula_sum 'Sr2 H2 Br2 O2'
_cell_volume 171.16344142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30165700 0.30165700 0.27620400 1
Sr Sr1 1 0.69834300 0.69834300 0.72379600 1
H H2 1 0.05605000 0.05605000 0.61896900 1
H H3 1 0.94395000 0.94395000 0.38103100 1
Br Br4 1 0.38809900 0.38809900 0.82657500 1
Br Br5 1 0.61190100 0.61190100 0.17342500 1
O O6 1 0.14700000 0.14700000 0.59598300 1
O O7 1 0.85300000 0.85300000 0.40401700 1
|
# generated using pymatgen
data_SrHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08215800
_cell_length_b 4.33857800
_cell_length_c 7.43683792
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.78949286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHBrO
_chemical_formula_sum 'Sr4 H4 Br4 O4'
_cell_volume 342.32688317
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.80165700 0.50000000 0.72379600 1.0
Sr Sr1 1 0.69834300 0.00000000 0.27620400 1.0
Sr Sr2 1 0.30165700 0.00000000 0.72379600 1.0
Sr Sr3 1 0.19834300 0.50000000 0.27620400 1.0
H H4 1 0.55605000 0.50000000 0.38103100 1.0
H H5 1 0.94395000 0.00000000 0.61896900 1.0
H H6 1 0.05605000 0.00000000 0.38103100 1.0
H H7 1 0.44395000 0.50000000 0.61896900 1.0
Br Br8 1 0.88809900 0.50000000 0.17342500 1.0
Br Br9 1 0.61190100 0.00000000 0.82657500 1.0
Br Br10 1 0.38809900 0.00000000 0.17342500 1.0
Br Br11 1 0.11190100 0.50000000 0.82657500 1.0
O O12 1 0.64700000 0.50000000 0.40401700 1.0
O O13 1 0.85300000 0.00000000 0.59598300 1.0
O O14 1 0.14700000 0.00000000 0.40401700 1.0
O O15 1 0.35300000 0.50000000 0.59598300 1.0
|
[
[
2.169289000565698,
2.1043702692167616,
1.419158600304685
],
[
-1.326285925916501e-15,
3.2005063062529078,
4.417104102644562
],
[
2.169289000565698,
4.71019991135952,
3.1820213952851164
],
[
-1.1052393971721473e-15,
0.5946766641101492,
2.6542413076641305
],
[
2.1692890005656986,
1.1872419873432627,
5.788892368997607
],
[
-1.919186672067695e-15,
4.117634588126405,
0.047370333951639344
],
[
2.1692890005656986,
3.7452428622815863,
3.3022228708375283
],
[
-8.607572129579438e-16,
1.5596337131880817,
2.5340398321117195
]
] |
[
[
4.338578001131399,
0,
2.656612830968345e-16
],
[
-2.169289000565701,
5.304876575469669,
-1.6005752170507543
],
[
0,
0,
7.43683792
]
] |
[
38,
38,
1,
1,
35,
35,
8,
8
] |
[
1,
1,
1
] | -2.322535
| 4.3214
| 0
| 12
| 12
|
[
"Br",
"H",
"O",
"Sr"
] |
mp-13675
|
mp-13675
|
CdPd3O4
|
# generated using pymatgen
data_CdPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84410600
_cell_length_b 5.84410600
_cell_length_c 5.84410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPd3O4
_chemical_formula_sum 'Cd2 Pd6 O8'
_cell_volume 199.59711222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.00000000 0.50000000 1
Pd Pd3 1 0.50000000 0.75000000 0.00000000 1
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1
Pd Pd6 1 0.25000000 0.00000000 0.50000000 1
Pd Pd7 1 0.50000000 0.25000000 0.00000000 1
O O8 1 0.75000000 0.25000000 0.25000000 1
O O9 1 0.25000000 0.25000000 0.75000000 1
O O10 1 0.25000000 0.75000000 0.25000000 1
O O11 1 0.75000000 0.75000000 0.75000000 1
O O12 1 0.25000000 0.75000000 0.75000000 1
O O13 1 0.75000000 0.75000000 0.25000000 1
O O14 1 0.25000000 0.25000000 0.25000000 1
O O15 1 0.75000000 0.25000000 0.75000000 1
|
# generated using pymatgen
data_CdPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84410600
_cell_length_b 5.84410600
_cell_length_c 5.84410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPd3O4
_chemical_formula_sum 'Cd2 Pd6 O8'
_cell_volume 199.59711222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.75000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.75000000 0.00000000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd6 1 0.25000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.25000000 0.00000000 1.0
O O8 1 0.75000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.25000000 0.75000000 1.0
O O10 1 0.25000000 0.75000000 0.25000000 1.0
O O11 1 0.75000000 0.75000000 0.75000000 1.0
O O12 1 0.25000000 0.75000000 0.75000000 1.0
O O13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.25000000 0.25000000 0.25000000 1.0
O O15 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
2.922053,
2.922053,
2.9220530000000005
],
[
0,
0,
0
],
[
4.3830795,
0,
2.9220530000000005
],
[
2.9220529999999996,
4.3830795,
4.473103566736151e-16
],
[
-1.7892414266944604e-16,
2.922053,
4.3830795
],
[
-1.7892414266944604e-16,
2.922053,
1.4610265000000002
],
[
1.4610265,
0,
2.922053
],
[
2.922053,
1.4610265,
2.6838621400416906e-16
],
[
4.3830795,
1.4610265,
1.4610265000000004
],
[
1.4610265,
1.4610265,
4.3830795
],
[
1.4610264999999998,
4.3830795,
1.4610265000000004
],
[
4.3830795,
4.3830795,
4.383079500000001
],
[
1.4610264999999998,
4.3830795,
4.3830795
],
[
4.3830795,
4.3830795,
1.4610265000000004
],
[
1.4610265,
1.4610265,
1.4610265000000002
],
[
4.3830795,
1.4610265,
4.3830795
]
] |
[
[
5.844106,
0,
3.578482853388921e-16
],
[
-3.578482853388921e-16,
5.844106,
3.578482853388921e-16
],
[
0,
0,
5.844106
]
] |
[
48,
48,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.929954
| 0.0432
| 0.003587
| 223
| 223
|
[
"Cd",
"O",
"Pd"
] |
mp-1105063
|
mp-1105063
|
Zr(Fe2P)2
|
# generated using pymatgen
data_Zr(Fe2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88698600
_cell_length_b 6.88698600
_cell_length_c 3.63502100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(Fe2P)2
_chemical_formula_sum 'Zr2 Fe8 P4'
_cell_volume 172.41114040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.58654300 0.15814900 0.50000000 1
Fe Fe3 1 0.41345700 0.84185100 0.50000000 1
Fe Fe4 1 0.08654300 0.34185100 0.00000000 1
Fe Fe5 1 0.91345700 0.65814900 0.00000000 1
Fe Fe6 1 0.15814900 0.58654300 0.50000000 1
Fe Fe7 1 0.84185100 0.41345700 0.50000000 1
Fe Fe8 1 0.34185100 0.08654300 0.00000000 1
Fe Fe9 1 0.65814900 0.91345700 0.00000000 1
P P10 1 0.71700800 0.71700800 0.50000000 1
P P11 1 0.28299200 0.28299200 0.50000000 1
P P12 1 0.21700800 0.78299200 0.00000000 1
P P13 1 0.78299200 0.21700800 0.00000000 1
|
# generated using pymatgen
data_Zr(Fe2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88698600
_cell_length_b 6.88698600
_cell_length_c 3.63502100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(Fe2P)2
_chemical_formula_sum 'Zr2 Fe8 P4'
_cell_volume 172.41114040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.15814900 0.58654300 0.50000000 1.0
Fe Fe3 1 0.84185100 0.41345700 0.50000000 1.0
Fe Fe4 1 0.34185100 0.08654300 0.00000000 1.0
Fe Fe5 1 0.65814900 0.91345700 0.00000000 1.0
Fe Fe6 1 0.58654300 0.15814900 0.50000000 1.0
Fe Fe7 1 0.41345700 0.84185100 0.50000000 1.0
Fe Fe8 1 0.08654300 0.34185100 0.00000000 1.0
Fe Fe9 1 0.91345700 0.65814900 0.00000000 1.0
P P10 1 0.71700800 0.71700800 0.50000000 1.0
P P11 1 0.28299200 0.28299200 0.50000000 1.0
P P12 1 0.78299200 0.21700800 0.00000000 1.0
P P13 1 0.21700800 0.78299200 0.00000000 1.0
|
[
[
-2.1085313401681585e-16,
3.443493,
3.443493
],
[
1.8175105,
0,
1.1129042081208527e-16
],
[
1.8175104999999998,
4.039513429398,
1.0891699489140005
],
[
1.8175104999999998,
2.8474725706019997,
5.797816051086
],
[
3.635021,
0.596020429398,
2.3543230510860003
],
[
3.6350209999999996,
6.290965570602,
4.532662948914001
],
[
1.8175105,
1.089169948914,
4.039513429398
],
[
1.8175104999999996,
5.797816051086,
2.8474725706020005
],
[
3.635021,
2.3543230510860003,
0.5960204293980004
],
[
3.6350209999999996,
4.532662948914001,
6.290965570602
],
[
1.8175104999999998,
4.938024057888,
4.938024057888
],
[
1.8175104999999998,
1.948961942112,
1.9489619421120004
],
[
3.635021,
1.494531057888,
5.392454942112001
],
[
3.6350209999999996,
5.392454942112001,
1.4945310578880004
]
] |
[
[
3.635021,
0,
2.2258084162417054e-16
],
[
-4.217062680336317e-16,
6.886986,
4.217062680336317e-16
],
[
0,
0,
6.886986
]
] |
[
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.698625
| 0
| 0.013619
| 136
| 136
|
[
"Fe",
"P",
"Zr"
] |
mp-865587
|
mp-865587
|
Y2CuRh
|
# generated using pymatgen
data_Y2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89315913
_cell_length_b 4.89315913
_cell_length_c 4.89315913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuRh
_chemical_formula_sum 'Y2 Cu1 Rh1'
_cell_volume 82.84246639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91997200
_cell_length_b 6.91997200
_cell_length_c 6.91997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuRh
_chemical_formula_sum 'Y8 Cu4 Rh4'
_cell_volume 331.36986620
_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
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4125333704465874,
0.9988119248950715,
2.4465795649999995
],
[
4.237600111339762,
2.9964357746852146,
7.339738694999998
],
[
2.825066740893175,
1.997623849790143,
4.893159129999999
],
[
0,
0,
0
]
] |
[
[
4.237600111339763,
0,
2.4465795649999995
],
[
1.4125333704465866,
3.995247699580286,
2.446579564999999
],
[
0,
0,
4.893159129999999
]
] |
[
39,
39,
29,
45
] |
[
1,
1,
1
] | -0.547308
| 0
| 0.010463
| 225
| 225
|
[
"Y",
"Cu",
"Rh"
] |
mp-11090
|
mp-11090
|
EuCdPd
|
# generated using pymatgen
data_EuCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39299300
_cell_length_b 7.48171800
_cell_length_c 8.79733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdPd
_chemical_formula_sum 'Eu4 Cd4 Pd4'
_cell_volume 289.14322821
_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
Eu Eu0 1 0.25000000 0.53589600 0.18075000 1
Eu Eu1 1 0.75000000 0.46410400 0.81925000 1
Eu Eu2 1 0.25000000 0.03589600 0.31925000 1
Eu Eu3 1 0.75000000 0.96410400 0.68075000 1
Cd Cd4 1 0.25000000 0.14068100 0.93789800 1
Cd Cd5 1 0.75000000 0.35931900 0.43789800 1
Cd Cd6 1 0.25000000 0.64068100 0.56210200 1
Cd Cd7 1 0.75000000 0.85931900 0.06210200 1
Pd Pd8 1 0.75000000 0.24048800 0.12894400 1
Pd Pd9 1 0.25000000 0.25951200 0.62894400 1
Pd Pd10 1 0.75000000 0.74048800 0.37105600 1
Pd Pd11 1 0.25000000 0.75951200 0.87105600 1
|
# generated using pymatgen
data_EuCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39299300
_cell_length_b 7.48171800
_cell_length_c 8.79733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdPd
_chemical_formula_sum 'Eu4 Cd4 Pd4'
_cell_volume 289.14322821
_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
Eu Eu0 1 0.25000000 0.53589600 0.81925000 1.0
Eu Eu1 1 0.75000000 0.46410400 0.18075000 1.0
Eu Eu2 1 0.25000000 0.03589600 0.68075000 1.0
Eu Eu3 1 0.75000000 0.96410400 0.31925000 1.0
Cd Cd4 1 0.25000000 0.14068100 0.06210200 1.0
Cd Cd5 1 0.75000000 0.35931900 0.56210200 1.0
Cd Cd6 1 0.25000000 0.64068100 0.43789800 1.0
Cd Cd7 1 0.75000000 0.85931900 0.93789800 1.0
Pd Pd8 1 0.75000000 0.24048800 0.87105600 1.0
Pd Pd9 1 0.25000000 0.25951200 0.37105600 1.0
Pd Pd10 1 0.75000000 0.74048800 0.62894400 1.0
Pd Pd11 1 0.25000000 0.75951200 0.12894400 1.0
|
[
[
1.0982482499999997,
4.009422749328,
1.5901184820000003
],
[
3.2947447499999996,
3.472295250672,
7.207217518
],
[
1.09824825,
0.268563749328,
2.808549518
],
[
3.294744749999999,
7.213154250672,
5.988786482
],
[
1.09824825,
1.052535569958,
8.251003839728
],
[
3.2947447499999996,
2.688323430042,
3.852335839728
],
[
1.0982482499999997,
4.793394569957999,
4.945000160272
],
[
3.294744749999999,
6.429182430042,
0.5463321602720006
],
[
3.2947447499999996,
1.799263398384,
1.1343636931840002
],
[
1.0982482499999997,
1.941595601616,
5.533031693183999
],
[
3.294744749999999,
5.540122398384,
3.2643043068160003
],
[
1.0982482499999995,
5.682454601616,
7.662972306816001
]
] |
[
[
4.392993,
0,
2.689932408063364e-16
],
[
-4.581231000411568e-16,
7.481718,
4.581231000411568e-16
],
[
0,
0,
8.797336
]
] |
[
63,
63,
63,
63,
48,
48,
48,
48,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.610037
| 0
| 0
| 62
| 62
|
[
"Cd",
"Eu",
"Pd"
] |
mp-1105306
|
mp-1105306
|
TlCrO3
|
# generated using pymatgen
data_TlCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41677100
_cell_length_b 5.52184300
_cell_length_c 7.81910300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrO3
_chemical_formula_sum 'Tl4 Cr4 O12'
_cell_volume 233.87374183
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.51441400 0.54603700 0.25000000 1
Tl Tl1 1 0.98558600 0.04603700 0.25000000 1
Tl Tl2 1 0.48558600 0.45396300 0.75000000 1
Tl Tl3 1 0.01441400 0.95396300 0.75000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.39401600 0.94860300 0.25000000 1
O O9 1 0.10598400 0.44860300 0.25000000 1
O O10 1 0.60598400 0.05139700 0.75000000 1
O O11 1 0.89401600 0.55139700 0.75000000 1
O O12 1 0.80347900 0.80091000 0.05791900 1
O O13 1 0.69652100 0.30091000 0.44208100 1
O O14 1 0.19652100 0.19909000 0.55791900 1
O O15 1 0.30347900 0.69909000 0.94208100 1
O O16 1 0.19652100 0.19909000 0.94208100 1
O O17 1 0.30347900 0.69909000 0.55791900 1
O O18 1 0.80347900 0.80091000 0.44208100 1
O O19 1 0.69652100 0.30091000 0.05791900 1
|
# generated using pymatgen
data_TlCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41677100
_cell_length_b 5.52184300
_cell_length_c 7.81910300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrO3
_chemical_formula_sum 'Tl4 Cr4 O12'
_cell_volume 233.87374183
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.51441400 0.54603700 0.25000000 1.0
Tl Tl1 1 0.98558600 0.04603700 0.25000000 1.0
Tl Tl2 1 0.48558600 0.45396300 0.75000000 1.0
Tl Tl3 1 0.01441400 0.95396300 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.39401600 0.94860300 0.25000000 1.0
O O9 1 0.10598400 0.44860300 0.25000000 1.0
O O10 1 0.60598400 0.05139700 0.75000000 1.0
O O11 1 0.89401600 0.55139700 0.75000000 1.0
O O12 1 0.80347900 0.80091000 0.05791900 1.0
O O13 1 0.69652100 0.30091000 0.44208100 1.0
O O14 1 0.19652100 0.19909000 0.55791900 1.0
O O15 1 0.30347900 0.69909000 0.94208100 1.0
O O16 1 0.19652100 0.19909000 0.94208100 1.0
O O17 1 0.30347900 0.69909000 0.55791900 1.0
O O18 1 0.80347900 0.80091000 0.44208100 1.0
O O19 1 0.69652100 0.30091000 0.05791900 1.0
|
[
[
2.786462837194,
3.015130586191,
1.9547757500000005
],
[
5.3386936628059996,
0.25420908619099997,
1.9547757500000005
],
[
2.630308162806,
2.506712413809,
5.8643272500000005
],
[
0.07807733719399967,
5.267633913809,
5.8643272500000005
],
[
-1.6905768388360545e-16,
2.7609215,
1.6905768388360545e-16
],
[
2.7083855,
0,
3.9095515
],
[
-1.6905768388360545e-16,
2.7609215,
3.9095515
],
[
2.7083855,
0,
1.658407816716052e-16
],
[
2.1342944423359995,
5.238036835329,
1.9547757500000005
],
[
0.5740910576639998,
2.4771153353289996,
1.9547757500000003
],
[
3.282476557664,
0.28380616467099995,
5.8643272500000005
],
[
4.842679942336,
3.044727664671,
5.8643272500000005
],
[
4.352261746309,
4.42249927713,
0.4528746266570005
],
[
3.7728947536909994,
1.66157777713,
3.4566768733430004
],
[
1.064509253691,
1.0993437228699998,
4.362426126657001
],
[
1.6438762463089998,
3.86026522287,
7.366228373343
],
[
1.064509253691,
1.0993437228699998,
7.366228373343
],
[
1.6438762463089998,
3.86026522287,
4.362426126657001
],
[
4.352261746309,
4.42249927713,
3.4566768733430004
],
[
3.7728947536909994,
1.66157777713,
0.45287462665700035
]
] |
[
[
5.416771,
0,
3.316815633432104e-16
],
[
-3.381153677672109e-16,
5.521843,
3.381153677672109e-16
],
[
0,
0,
7.819103
]
] |
[
81,
81,
81,
81,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.695414
| 0.4301
| 0.039864
| 62
| 62
|
[
"Cr",
"O",
"Tl"
] |
mp-1227768
|
mp-1227768
|
BaSr2(PO4)2
|
# generated using pymatgen
data_BaSr2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072877
_cell_length_b 7.52072877
_cell_length_c 7.52072918
_cell_angle_alpha 43.18446836
_cell_angle_beta 43.18446836
_cell_angle_gamma 43.18446641
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2(PO4)2
_chemical_formula_sum 'Ba1 Sr2 P2 O8'
_cell_volume 180.64258018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.20926400 0.20926400 0.20926400 1
Sr Sr2 1 0.79073600 0.79073600 0.79073600 1
P P3 1 0.40995700 0.40995700 0.40995700 1
P P4 1 0.59004300 0.59004300 0.59004300 1
O O5 1 0.33385200 0.33385200 0.33385200 1
O O6 1 0.66614800 0.66614800 0.66614800 1
O O7 1 0.28284300 0.74265000 0.28284300 1
O O8 1 0.28284300 0.28284300 0.74265000 1
O O9 1 0.74265000 0.28284300 0.28284300 1
O O10 1 0.71715700 0.25735000 0.71715700 1
O O11 1 0.71715700 0.71715700 0.25735000 1
O O12 1 0.25735000 0.71715700 0.71715700 1
|
# generated using pymatgen
data_BaSr2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53523419
_cell_length_b 5.53523419
_cell_length_c 20.42390302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2(PO4)2
_chemical_formula_sum 'Ba3 Sr6 P6 O24'
_cell_volume 541.92772766
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr3 1 0.33333333 0.66666667 0.87593067 1.0
Sr Sr4 1 0.00000000 0.00000000 0.79073600 1.0
Sr Sr5 1 0.00000000 0.00000000 0.20926400 1.0
Sr Sr6 1 0.66666667 0.33333333 0.12406933 1.0
Sr Sr7 1 0.66666667 0.33333333 0.54259733 1.0
Sr Sr8 1 0.33333333 0.66666667 0.45740267 1.0
P P9 1 0.66666667 0.33333333 0.74329033 1.0
P P10 1 0.66666667 0.33333333 0.92337633 1.0
P P11 1 0.33333333 0.66666667 0.07662367 1.0
P P12 1 0.33333333 0.66666667 0.25670967 1.0
P P13 1 0.00000000 0.00000000 0.40995700 1.0
P P14 1 0.00000000 0.00000000 0.59004300 1.0
O O15 1 0.66666667 0.33333333 0.66718533 1.0
O O16 1 0.66666667 0.33333333 0.99948133 1.0
O O17 1 0.51339767 0.48660233 0.76944533 1.0
O O18 1 0.51339767 0.02679533 0.76944533 1.0
O O19 1 0.97320467 0.48660233 0.76944533 1.0
O O20 1 0.81993567 0.18006433 0.89722133 1.0
O O21 1 0.81993567 0.63987133 0.89722133 1.0
O O22 1 0.36012867 0.18006433 0.89722133 1.0
O O23 1 0.33333333 0.66666667 0.00051867 1.0
O O24 1 0.33333333 0.66666667 0.33281467 1.0
O O25 1 0.18006433 0.81993567 0.10277867 1.0
O O26 1 0.18006433 0.36012867 0.10277867 1.0
O O27 1 0.63987133 0.81993567 0.10277867 1.0
O O28 1 0.48660233 0.51339767 0.23055467 1.0
O O29 1 0.48660233 0.97320467 0.23055467 1.0
O O30 1 0.02679533 0.51339767 0.23055467 1.0
O O31 1 0.00000000 0.00000000 0.33385200 1.0
O O32 1 0.00000000 0.00000000 0.66614800 1.0
O O33 1 0.84673100 0.15326900 0.43611200 1.0
O O34 1 0.84673100 0.69346200 0.43611200 1.0
O O35 1 0.30653800 0.15326900 0.43611200 1.0
O O36 1 0.15326900 0.84673100 0.56388800 1.0
O O37 1 0.15326900 0.30653800 0.56388800 1.0
O O38 1 0.69346200 0.84673100 0.56388800 1.0
|
[
[
0,
0,
0
],
[
1.5312109958409428,
0.9766002615549307,
3.651799718003135
],
[
5.785914720196898,
3.6902333149557482,
7.942846386903658
],
[
2.9997069071697253,
1.9132010925255887,
7.462062403448235
],
[
4.317418808868116,
2.7536324839850903,
4.132583701458558
],
[
2.4428370545506652,
1.5580317231852434,
8.869112238609903
],
[
4.874288661487175,
3.1088018533254353,
2.7255338662968898
],
[
4.4361355703580285,
1.3199812092810097,
7.290704272092241
],
[
2.0695977889012913,
1.3199812092810101,
6.354096512346931
],
[
3.067525631558765,
3.4658239555956563,
7.29070427209224
],
[
2.880990145679812,
3.346852367229669,
4.3039418328145524
],
[
5.2475279271365505,
3.3468523672296695,
5.2405495925598595
],
[
4.249600084479076,
1.2010096209150234,
4.303941832814551
]
] |
[
[
5.146806772095114,
0,
2.0369584624533967
],
[
2.170318943942727,
4.666833576510679,
2.0369584624533967
],
[
0,
0,
7.52072918
]
] |
[
56,
38,
38,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.297377
| 5.3139
| 0.014347
| 166
| 166
|
[
"Ba",
"O",
"P",
"Sr"
] |
mp-1215248
|
mp-1215248
|
ZrUN2
|
# generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86137420
_cell_length_b 5.86137420
_cell_length_c 5.86137365
_cell_angle_alpha 33.11882784
_cell_angle_beta 33.11882784
_cell_angle_gamma 33.11882615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUN2
_chemical_formula_sum 'Zr1 U1 N2'
_cell_volume 53.50755308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.24669500 0.24669500 0.24669500 1
N N3 1 0.75330500 0.75330500 0.75330500 1
|
# generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34109400
_cell_length_b 3.34109400
_cell_length_c 16.60459638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUN2
_chemical_formula_sum 'Zr3 U3 N6'
_cell_volume 160.52265887
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.83333333 1.0
Zr Zr1 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr2 1 1.00000000 1.00000000 0.50000000 1.0
U U3 1 0.00000000 0.00000000 0.00000000 1.0
U U4 1 0.66666667 0.33333333 0.33333333 1.0
U U5 1 0.33333333 0.66666667 0.66666667 1.0
N N6 1 0.33333333 0.66666667 0.91336167 1.0
N N7 1 0.00000000 0.00000000 0.75330500 1.0
N N8 1 0.00000000 0.00000000 0.24669500 1.0
N N9 1 0.66666667 0.33333333 0.08663833 1.0
N N10 1 0.66666667 0.33333333 0.58002833 1.0
N N11 1 0.33333333 0.66666667 0.41997167 1.0
|
[
[
2.331105615226549,
1.4252585686703299,
3.882929710947951
],
[
0,
0,
0
],
[
1.1501441994966268,
0.7032083251962541,
1.9932860497376097
],
[
3.5120670309564708,
2.1473088121444057,
5.772573372158293
]
] |
[
[
3.2025212963949796,
0,
0.952242885947951
],
[
1.4596899340581178,
2.8505171373406597,
0.952242885947951
],
[
0,
0,
5.86137365
]
] |
[
40,
92,
7,
7
] |
[
1,
1,
1
] | -1.713207
| 0
| 0
| 166
| 166
|
[
"N",
"U",
"Zr"
] |
mp-559998
|
mp-559998
|
Cs(OsO3)2
|
# generated using pymatgen
data_Cs(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26930944
_cell_length_b 7.26930944
_cell_length_c 7.26930944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(OsO3)2
_chemical_formula_sum 'Cs2 Os4 O12'
_cell_volume 271.62170511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.62500000 0.12500000 0.62500000 1
Os Os3 1 0.12500000 0.62500000 0.62500000 1
Os Os4 1 0.62500000 0.62500000 0.12500000 1
Os Os5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.56134300 0.93865700 0.93865700 1
O O7 1 0.31134300 0.68865700 0.68865700 1
O O8 1 0.93865700 0.56134300 0.93865700 1
O O9 1 0.93865700 0.56134300 0.56134300 1
O O10 1 0.31134300 0.31134300 0.68865700 1
O O11 1 0.31134300 0.68865700 0.31134300 1
O O12 1 0.68865700 0.31134300 0.68865700 1
O O13 1 0.68865700 0.31134300 0.31134300 1
O O14 1 0.93865700 0.93865700 0.56134300 1
O O15 1 0.56134300 0.56134300 0.93865700 1
O O16 1 0.68865700 0.68865700 0.31134300 1
O O17 1 0.56134300 0.93865700 0.56134300 1
|
# generated using pymatgen
data_Cs(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28035600
_cell_length_b 10.28035600
_cell_length_c 10.28035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(OsO3)2
_chemical_formula_sum 'Cs8 Os16 O48'
_cell_volume 1086.48682017
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs5 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs7 1 0.75000000 0.75000000 0.75000000 1.0
Os Os8 1 0.37500000 0.37500000 0.12500000 1.0
Os Os9 1 0.37500000 0.62500000 0.87500000 1.0
Os Os10 1 0.12500000 0.87500000 0.87500000 1.0
Os Os11 1 0.12500000 0.12500000 0.12500000 1.0
Os Os12 1 0.37500000 0.87500000 0.62500000 1.0
Os Os13 1 0.37500000 0.12500000 0.37500000 1.0
Os Os14 1 0.12500000 0.37500000 0.37500000 1.0
Os Os15 1 0.12500000 0.62500000 0.62500000 1.0
Os Os16 1 0.87500000 0.37500000 0.62500000 1.0
Os Os17 1 0.87500000 0.62500000 0.37500000 1.0
Os Os18 1 0.62500000 0.87500000 0.37500000 1.0
Os Os19 1 0.62500000 0.12500000 0.62500000 1.0
Os Os20 1 0.87500000 0.87500000 0.12500000 1.0
Os Os21 1 0.87500000 0.12500000 0.87500000 1.0
Os Os22 1 0.62500000 0.37500000 0.87500000 1.0
Os Os23 1 0.62500000 0.62500000 0.12500000 1.0
O O24 1 0.25000000 0.43865700 0.25000000 1.0
O O25 1 0.50000000 0.68865700 0.00000000 1.0
O O26 1 0.25000000 0.25000000 0.43865700 1.0
O O27 1 0.25000000 0.06134300 0.25000000 1.0
O O28 1 0.31134300 0.50000000 0.00000000 1.0
O O29 1 0.50000000 0.50000000 0.81134300 1.0
O O30 1 0.50000000 0.50000000 0.18865700 1.0
O O31 1 0.50000000 0.31134300 0.00000000 1.0
O O32 1 0.43865700 0.25000000 0.25000000 1.0
O O33 1 0.06134300 0.25000000 0.25000000 1.0
O O34 1 0.18865700 0.00000000 0.00000000 1.0
O O35 1 0.25000000 0.25000000 0.06134300 1.0
O O36 1 0.25000000 0.93865700 0.75000000 1.0
O O37 1 0.50000000 0.18865700 0.50000000 1.0
O O38 1 0.25000000 0.75000000 0.93865700 1.0
O O39 1 0.25000000 0.56134300 0.75000000 1.0
O O40 1 0.31134300 0.00000000 0.50000000 1.0
O O41 1 0.50000000 0.00000000 0.31134300 1.0
O O42 1 0.50000000 0.00000000 0.68865700 1.0
O O43 1 0.50000000 0.81134300 0.50000000 1.0
O O44 1 0.43865700 0.75000000 0.75000000 1.0
O O45 1 0.06134300 0.75000000 0.75000000 1.0
O O46 1 0.18865700 0.50000000 0.50000000 1.0
O O47 1 0.25000000 0.75000000 0.56134300 1.0
O O48 1 0.75000000 0.43865700 0.75000000 1.0
O O49 1 0.00000000 0.68865700 0.50000000 1.0
O O50 1 0.75000000 0.25000000 0.93865700 1.0
O O51 1 0.75000000 0.06134300 0.75000000 1.0
O O52 1 0.81134300 0.50000000 0.50000000 1.0
O O53 1 0.00000000 0.50000000 0.31134300 1.0
O O54 1 0.00000000 0.50000000 0.68865700 1.0
O O55 1 0.00000000 0.31134300 0.50000000 1.0
O O56 1 0.93865700 0.25000000 0.75000000 1.0
O O57 1 0.56134300 0.25000000 0.75000000 1.0
O O58 1 0.68865700 0.00000000 0.50000000 1.0
O O59 1 0.75000000 0.25000000 0.56134300 1.0
O O60 1 0.75000000 0.93865700 0.25000000 1.0
O O61 1 0.00000000 0.18865700 0.00000000 1.0
O O62 1 0.75000000 0.75000000 0.43865700 1.0
O O63 1 0.75000000 0.56134300 0.25000000 1.0
O O64 1 0.81134300 0.00000000 0.00000000 1.0
O O65 1 0.00000000 0.00000000 0.81134300 1.0
O O66 1 0.00000000 0.00000000 0.18865700 1.0
O O67 1 0.00000000 0.81134300 0.00000000 1.0
O O68 1 0.93865700 0.75000000 0.25000000 1.0
O O69 1 0.56134300 0.75000000 0.25000000 1.0
O O70 1 0.68865700 0.50000000 0.00000000 1.0
O O71 1 0.75000000 0.75000000 0.06134300 1.0
|
[
[
0,
0,
0
],
[
6.29540664301003,
4.4515247275992325,
10.90396416
],
[
3.147703321505015,
2.2257623637996162,
5.4519820800000005
],
[
3.147703321505015,
2.2257623637996162,
9.086636799999999
],
[
4.196937762006686,
5.193445515532438,
7.269309440000001
],
[
6.29540664301003,
2.225762363799617,
7.26930944
],
[
2.8902505683702397,
0.36409317515349376,
5.006060831022081
],
[
4.98871944937358,
1.847934751019905,
8.64071555102208
],
[
2.8902505683702397,
0.3640931751534931,
2.263248608977922
],
[
1.3066871936364468,
2.603589976579328,
2.263248608977921
],
[
2.613374387272894,
1.847934751019905,
7.26930944
],
[
3.4051560746397906,
4.087431552445739,
8.64071555102208
],
[
4.98871944937358,
1.847934751019905,
5.897903328977921
],
[
3.405156074639789,
4.087431552445739,
5.89790332897792
],
[
3.6820322557371323,
2.60358997657933,
3.6346547200000017
],
[
0.5149055062695522,
0.36409317515349376,
3.6346547200000003
],
[
5.780501136740477,
4.08743155244574,
7.269309440000002
],
[
1.306687193636447,
2.6035899765793284,
5.00606083102208
]
] |
[
[
6.295406643010031,
0,
3.634654720000001
],
[
2.0984688810033423,
5.935366303465642,
3.6346547200000003
],
[
0,
0,
7.269309439999999
]
] |
[
55,
55,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.673834
| 0
| 0
| 227
| 227
|
[
"Cs",
"Os",
"O"
] |
mp-1225309
|
mp-1225309
|
Dy3Mg
|
# generated using pymatgen
data_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54645700
_cell_length_b 3.54645700
_cell_length_c 9.41601800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Mg
_chemical_formula_sum 'Dy3 Mg1'
_cell_volume 118.42862229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.75991900 1
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1
Dy Dy2 1 0.50000000 0.50000000 0.24008100 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54645700
_cell_length_b 3.54645700
_cell_length_c 9.41601800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Mg
_chemical_formula_sum 'Dy3 Mg1'
_cell_volume 118.42862229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.75991900 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.24008100 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7732285,
1.7732285,
7.155410982542
],
[
0,
0,
4.708009
],
[
1.7732285,
1.7732285,
2.2606070174579997
],
[
0,
0,
0
]
] |
[
[
3.546457,
0,
2.1715786066818624e-16
],
[
-2.1715786066818624e-16,
3.546457,
2.1715786066818624e-16
],
[
0,
0,
9.416018
]
] |
[
66,
66,
66,
12
] |
[
1,
1,
1
] | -0.019543
| 0
| 0.020289
| 123
| 123
|
[
"Dy",
"Mg"
] |
mp-567580
|
mp-567580
|
PaC
|
# generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58809740
_cell_length_b 3.58809740
_cell_length_c 3.58809740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC
_chemical_formula_sum 'Pa1 C1'
_cell_volume 32.66462460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07433601
_cell_length_b 5.07433601
_cell_length_c 5.07433601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC
_chemical_formula_sum 'Pa4 C4'
_cell_volume 130.65849886
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
C C6 1 0.50000000 0.50000000 0.50000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0715889997685957,
1.4648346295678323,
3.5880973999999997
]
] |
[
[
3.1073834996528946,
0,
1.7940486999999996
],
[
1.0357944998842974,
2.9296692591356632,
1.7940487000000003
],
[
0,
0,
3.5880973999999997
]
] |
[
91,
6
] |
[
1,
1,
1
] | -0.442837
| 0
| 0
| 225
| 225
|
[
"Pa",
"C"
] |
mp-1225833
|
mp-1225833
|
CsZnFeF6
|
# generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52718641
_cell_length_b 7.52718641
_cell_length_c 7.52718641
_cell_angle_alpha 120.64953581
_cell_angle_beta 120.08738620
_cell_angle_gamma 89.36367999
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZnFeF6
_chemical_formula_sum 'Cs2 Zn2 Fe2 F12'
_cell_volume 299.85774326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37167000 0.62167000 0.75000000 1
Cs Cs1 1 0.62833000 0.37833000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.31477700 0.06477700 0.25000000 1
F F7 1 0.92893300 0.67893300 0.25000000 1
F F8 1 0.32901500 0.69076200 0.26114600 1
F F9 1 0.92961600 0.06786900 0.23885400 1
F F10 1 0.32901500 0.06786900 0.63825400 1
F F11 1 0.92961600 0.69076200 0.86174600 1
F F12 1 0.68522300 0.93522300 0.75000000 1
F F13 1 0.07106700 0.32106700 0.75000000 1
F F14 1 0.67098500 0.30923800 0.73885400 1
F F15 1 0.07038400 0.93213100 0.76114600 1
F F16 1 0.67098500 0.93213100 0.36174600 1
F F17 1 0.07038400 0.30923800 0.13825400 1
|
# generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45316600
_cell_length_b 7.51724200
_cell_length_c 10.70399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZnFeF6
_chemical_formula_sum 'Cs4 Zn4 Fe4 F24'
_cell_volume 599.71548619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.25000000 0.37833000 1.0
Cs Cs1 1 0.50000000 0.25000000 0.12167000 1.0
Cs Cs2 1 0.50000000 0.75000000 0.87833000 1.0
Cs Cs3 1 0.00000000 0.75000000 0.62167000 1.0
Zn Zn4 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
F F12 1 0.50000000 0.25000000 0.43522300 1.0
F F13 1 0.00000000 0.75000000 0.32106700 1.0
F F14 1 0.81144650 0.55030050 0.12068450 1.0
F F15 1 0.18855350 0.94969950 0.12068450 1.0
F F16 1 0.18855350 0.55030050 0.12068450 1.0
F F17 1 0.81144650 0.94969950 0.12068450 1.0
F F18 1 0.00000000 0.25000000 0.06477700 1.0
F F19 1 0.50000000 0.75000000 0.17893300 1.0
F F20 1 0.68855350 0.94969950 0.37931550 1.0
F F21 1 0.31144650 0.55030050 0.37931550 1.0
F F22 1 0.31144650 0.94969950 0.37931550 1.0
F F23 1 0.68855350 0.55030050 0.37931550 1.0
F F24 1 0.00000000 0.75000000 0.93522300 1.0
F F25 1 0.50000000 0.25000000 0.82106700 1.0
F F26 1 0.31144650 0.05030050 0.62068450 1.0
F F27 1 0.68855350 0.44969950 0.62068450 1.0
F F28 1 0.68855350 0.05030050 0.62068450 1.0
F F29 1 0.31144650 0.44969950 0.62068450 1.0
F F30 1 0.50000000 0.75000000 0.56477700 1.0
F F31 1 0.00000000 0.25000000 0.67893300 1.0
F F32 1 0.18855350 0.44969950 0.87931550 1.0
F F33 1 0.81144650 0.05030050 0.87931550 1.0
F F34 1 0.81144650 0.44969950 0.87931550 1.0
F F35 1 0.18855350 0.05030050 0.87931550 1.0
|
[
[
1.1059996026557521,
3.8653336432847127,
1.9409728272116853
],
[
3.230753765548241,
2.2864236232547053,
-1.8573785221459602
],
[
3.237825282375725,
1.1150448323855396e-16,
1.918624833971125
],
[
3.03511319991391e-16,
1.367383323670435e-17,
3.7635932050000003
],
[
0,
0,
0
],
[
-1.0694485982737292,
3.0758786332697095,
-1.8768276814382618
],
[
4.590555794408708,
4.2153255694499405,
0.5290046034050441
],
[
1.9271126928060165,
0.43718693366115546,
3.3819843725631373
],
[
4.600986701146939,
4.127736849488952,
-4.141321412375449
],
[
1.8519730890608144,
0.43298528344810977,
0.4115635192941335
],
[
0.5673557695677779,
4.127736849488952,
-1.842881808055201
],
[
5.885604020639975,
0.4329852834481105,
-1.886876085026114
],
[
-0.253802426204714,
1.9364316970894777,
-0.44541029833931917
],
[
2.4096406753979767,
5.714570332878262,
-3.2983900674974125
],
[
-0.26423333294294593,
2.0240204170504668,
4.224915717441173
],
[
2.48478027914318,
5.718771983091308,
-0.3279692142284094
],
[
3.769397598636216,
2.024020417050466,
1.9264761131209263
],
[
-1.548850652435981,
5.718771983091308,
1.9704703900918383
]
] |
[
[
6.475650564751452,
0,
-3.6899367420577516
],
[
-2.1388971965474584,
6.151757266539419,
-3.7536553628765237
],
[
0,
0,
7.5271864100000005
]
] |
[
55,
55,
30,
30,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.779014
| 2.2369
| 0
| 74
| 74
|
[
"Cs",
"F",
"Fe",
"Zn"
] |
mp-1215636
|
mp-1215636
|
ZnNi4O5
|
# generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37434083
_cell_length_b 12.37434083
_cell_length_c 12.37434099
_cell_angle_alpha 13.93826728
_cell_angle_beta 13.93826728
_cell_angle_gamma 13.93826763
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn1 Ni4 O5'
_cell_volume 95.68006569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.59977600 0.59977600 0.59977600 1
Ni Ni2 1 0.20000100 0.20000100 0.20000100 1
Ni Ni3 1 0.79999900 0.79999900 0.79999900 1
Ni Ni4 1 0.40022400 0.40022400 0.40022400 1
O O5 1 0.70075100 0.70075100 0.70075100 1
O O6 1 0.10002100 0.10002100 0.10002100 1
O O7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.29924900 0.29924900 0.29924900 1
O O9 1 0.89997900 0.89997900 0.89997900 1
|
# generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00287195
_cell_length_b 3.00287195
_cell_length_c 36.75686454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn3 Ni12 O15'
_cell_volume 287.04019376
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.33333333 1.0
Zn Zn2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.33333333 0.66666667 0.26644267 1.0
Ni Ni4 1 0.00000000 0.00000000 0.20000100 1.0
Ni Ni5 1 0.66666667 0.33333333 0.13333233 1.0
Ni Ni6 1 0.33333333 0.66666667 0.06689067 1.0
Ni Ni7 1 0.00000000 0.00000000 0.59977600 1.0
Ni Ni8 1 0.66666667 0.33333333 0.53333433 1.0
Ni Ni9 1 0.33333333 0.66666667 0.46666567 1.0
Ni Ni10 1 0.00000000 0.00000000 0.40022400 1.0
Ni Ni11 1 0.66666667 0.33333333 0.93310933 1.0
Ni Ni12 1 0.33333333 0.66666667 0.86666767 1.0
Ni Ni13 1 0.00000000 0.00000000 0.79999900 1.0
Ni Ni14 1 0.66666667 0.33333333 0.73355733 1.0
O O15 1 0.66666667 0.33333333 0.03408433 1.0
O O16 1 0.00000000 0.00000000 0.10002100 1.0
O O17 1 0.33333333 0.66666667 0.16666667 1.0
O O18 1 0.00000000 0.00000000 0.29924900 1.0
O O19 1 0.66666667 0.33333333 0.23331233 1.0
O O20 1 0.33333333 0.66666667 0.36741767 1.0
O O21 1 0.66666667 0.33333333 0.43335433 1.0
O O22 1 1.00000000 1.00000000 0.50000000 1.0
O O23 1 0.66666667 0.33333333 0.63258233 1.0
O O24 1 0.33333333 0.66666667 0.56664567 1.0
O O25 1 0.00000000 0.00000000 0.70075100 1.0
O O26 1 0.33333333 0.66666667 0.76668767 1.0
O O27 1 0.66666667 0.33333333 0.83333333 1.0
O O28 1 0.33333333 0.66666667 0.96591567 1.0
O O29 1 0.00000000 0.00000000 0.89997900 1.0
|
[
[
0,
0,
0
],
[
2.6682592705072405,
1.5558663450727024,
2.920243512120438
],
[
0.8897563796496003,
0.518818400337602,
5.095440997312096
],
[
3.559003274800129,
2.0752606309552517,
8.007604970838345
],
[
1.7805003839424887,
1.0382126862201513,
10.18280245603
],
[
3.1174727766153016,
1.8178034752574979,
11.619668242893429
],
[
0.44496938939771635,
0.2594623787889425,
8.734144910137216
],
[
2.2243798272248645,
1.2970395156464265,
6.551522984075221
],
[
1.331286877834427,
0.776275556035355,
1.4833777252570104
],
[
4.003790265052013,
2.334616652503911,
4.368901058013228
]
] |
[
[
2.980685690350394,
0,
0.36435248907522044
],
[
1.4680739640993348,
2.5940790312928534,
0.36435248907522044
],
[
0,
0,
12.37434099
]
] |
[
30,
28,
28,
28,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.275072
| 0
| 0.057576
| 166
| 166
|
[
"Ni",
"O",
"Zn"
] |
mp-1104283
|
mp-1104283
|
Dy(Fe2Si)2
|
# generated using pymatgen
data_Dy(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09549300
_cell_length_b 7.09549300
_cell_length_c 3.74345100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Fe2Si)2
_chemical_formula_sum 'Dy2 Fe8 Si4'
_cell_volume 188.46786233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.64673600 0.91488100 0.50000000 1
Fe Fe3 1 0.35326400 0.08511900 0.50000000 1
Fe Fe4 1 0.14673600 0.58511900 0.00000000 1
Fe Fe5 1 0.85326400 0.41488100 0.00000000 1
Fe Fe6 1 0.91488100 0.64673600 0.50000000 1
Fe Fe7 1 0.08511900 0.35326400 0.50000000 1
Fe Fe8 1 0.58511900 0.14673600 0.00000000 1
Fe Fe9 1 0.41488100 0.85326400 0.00000000 1
Si Si10 1 0.78079700 0.21920300 0.50000000 1
Si Si11 1 0.21920300 0.78079700 0.50000000 1
Si Si12 1 0.28079700 0.28079700 0.00000000 1
Si Si13 1 0.71920300 0.71920300 0.00000000 1
|
# generated using pymatgen
data_Dy(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09549300
_cell_length_b 7.09549300
_cell_length_c 3.74345100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Fe2Si)2
_chemical_formula_sum 'Dy2 Fe8 Si4'
_cell_volume 188.46786233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.91488100 0.64673600 0.50000000 1.0
Fe Fe3 1 0.08511900 0.35326400 0.50000000 1.0
Fe Fe4 1 0.58511900 0.14673600 0.00000000 1.0
Fe Fe5 1 0.41488100 0.85326400 0.00000000 1.0
Fe Fe6 1 0.64673600 0.91488100 0.50000000 1.0
Fe Fe7 1 0.35326400 0.08511900 0.50000000 1.0
Fe Fe8 1 0.14673600 0.58511900 0.00000000 1.0
Fe Fe9 1 0.85326400 0.41488100 0.00000000 1.0
Si Si10 1 0.21920300 0.78079700 0.50000000 1.0
Si Si11 1 0.78079700 0.21920300 0.50000000 1.0
Si Si12 1 0.28079700 0.28079700 0.00000000 1.0
Si Si13 1 0.71920300 0.71920300 0.00000000 1.0
|
[
[
1.8717254999999995,
3.5477465,
3.5477465000000006
],
[
0,
0,
0
],
[
1.8717254999999995,
4.588910760848001,
6.491531731333001
],
[
1.8717254999999995,
2.5065822391520003,
0.6039612686670004
],
[
3.743451,
1.041164260848,
4.151707768667
],
[
-3.7072071556941637e-16,
6.054328739152,
2.9437852313330004
],
[
1.8717254999999993,
6.4915317313330005,
4.588910760848001
],
[
1.8717254999999997,
0.6039612686670002,
2.5065822391520003
],
[
3.7434509999999994,
4.151707768666999,
1.0411642608480005
],
[
3.743451,
2.943785231333,
6.054328739152001
],
[
1.8717254999999993,
5.540139647921,
1.5553533520790006
],
[
1.8717254999999997,
1.5553533520790002,
5.540139647921001
],
[
3.743451,
1.9923931479210002,
1.9923931479210006
],
[
3.7434509999999994,
5.1030998520790005,
5.103099852079001
]
] |
[
[
3.743451,
0,
2.292202642457479e-16
],
[
-4.3447363954112254e-16,
7.095493,
4.3447363954112254e-16
],
[
0,
0,
7.095493
]
] |
[
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.434749
| 0
| 0.028852
| 136
| 136
|
[
"Dy",
"Fe",
"Si"
] |
mp-1111972
|
mp-1111972
|
K2CuAuCl6
|
# generated using pymatgen
data_K2CuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05530499
_cell_length_b 7.05530499
_cell_length_c 7.05530499
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuAuCl6
_chemical_formula_sum 'K2 Cu1 Au1 Cl6'
_cell_volume 248.33182423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74281900 0.25718100 0.25718100 1
Cl Cl5 1 0.25718100 0.25718100 0.74281900 1
Cl Cl6 1 0.25718100 0.74281900 0.74281900 1
Cl Cl7 1 0.25718100 0.74281900 0.25718100 1
Cl Cl8 1 0.74281900 0.25718100 0.74281900 1
Cl Cl9 1 0.74281900 0.74281900 0.25718100 1
|
# generated using pymatgen
data_K2CuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97770800
_cell_length_b 9.97770800
_cell_length_c 9.97770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuAuCl6
_chemical_formula_sum 'K8 Cu4 Au4 Cl24'
_cell_volume 993.32729798
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25718100 0.00000000 1.0
Cl Cl17 1 0.75718100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74281900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75718100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24281900 1.0
Cl Cl21 1 0.74281900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75718100 0.50000000 1.0
Cl Cl23 1 0.75718100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24281900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25718100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74281900 1.0
Cl Cl27 1 0.74281900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25718100 0.50000000 1.0
Cl Cl29 1 0.25718100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74281900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25718100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74281900 1.0
Cl Cl33 1 0.24281900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75718100 0.00000000 1.0
Cl Cl35 1 0.25718100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24281900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75718100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24281900 1.0
Cl Cl39 1 0.24281900 0.50000000 0.00000000 1.0
|
[
[
2.036691117595704,
1.4401581004343293,
3.527652494999999
],
[
6.110073352787114,
4.320474301302992,
10.582957485
],
[
4.073382235191409,
2.8803162008686614,
7.05530499
],
[
0,
0,
0
],
[
3.0842876342244656,
4.279107200026115,
5.34214288763319
],
[
2.095193033257524,
1.4815252017112057,
7.055304989999999
],
[
5.062476836158352,
1.4815252017112057,
8.768467092366809
],
[
3.084287634224467,
4.279107200026115,
8.76846709236681
],
[
5.062476836158352,
1.4815252017112057,
5.34214288763319
],
[
6.051571437125295,
4.279107200026115,
7.055304990000001
]
] |
[
[
6.110073352787114,
0,
3.5276524950000008
],
[
2.0366911175957045,
5.760632401737323,
3.5276524950000003
],
[
0,
0,
7.055304989999999
]
] |
[
19,
19,
29,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.371034
| 0
| 0.039845
| 225
| 225
|
[
"Au",
"Cl",
"Cu",
"K"
] |
mp-1103512
|
mp-1103512
|
Te2Ir
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03013900
_cell_length_b 6.85039428
_cell_length_c 14.46090199
_cell_angle_alpha 99.33076028
_cell_angle_beta 91.75096544
_cell_angle_gamma 106.77883404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te10 Ir5'
_cell_volume 375.91604218
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.78207600 0.69007800 0.09091900 1
Te Te1 1 0.47217900 0.83534200 0.88964400 1
Te Te2 1 0.05259700 0.05149200 0.68750500 1
Te Te3 1 0.62795100 0.26331600 0.48661500 1
Te Te4 1 0.20060200 0.47019700 0.28222700 1
Te Te5 1 0.52782100 0.16465800 0.11035600 1
Te Te6 1 0.21792400 0.30992200 0.90908100 1
Te Te7 1 0.79939800 0.52980300 0.71777300 1
Te Te8 1 0.37204900 0.73668400 0.51338500 1
Te Te9 1 0.94740300 0.94850800 0.31249500 1
Ir Ir10 1 0.85292100 0.57397700 0.90838900 1
Ir Ir11 1 0.42621000 0.79240200 0.70303000 1
Ir Ir12 1 0.00000000 0.00000000 0.50000000 1
Ir Ir13 1 0.14707900 0.42602300 0.09161100 1
Ir Ir14 1 0.57379000 0.20759800 0.29697000 1
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03013900
_cell_length_b 6.85039428
_cell_length_c 14.46090199
_cell_angle_alpha 99.33076028
_cell_angle_beta 91.75096544
_cell_angle_gamma 106.77883404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te10 Ir5'
_cell_volume 375.91604223
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.78207600 0.69007800 0.09091900 1.0
Te Te1 1 0.47217900 0.83534200 0.88964400 1.0
Te Te2 1 0.05259700 0.05149200 0.68750500 1.0
Te Te3 1 0.62795100 0.26331600 0.48661500 1.0
Te Te4 1 0.20060200 0.47019700 0.28222700 1.0
Te Te5 1 0.52782100 0.16465800 0.11035600 1.0
Te Te6 1 0.21792400 0.30992200 0.90908100 1.0
Te Te7 1 0.79939800 0.52980300 0.71777300 1.0
Te Te8 1 0.37204900 0.73668400 0.51338500 1.0
Te Te9 1 0.94740300 0.94850800 0.31249500 1.0
Ir Ir10 1 0.85292100 0.57397700 0.90838900 1.0
Ir Ir11 1 0.42621000 0.79240200 0.70303000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir13 1 0.14707900 0.42602300 0.09161100 1.0
Ir Ir14 1 0.57379000 0.20759800 0.29697000 1.0
|
[
[
1.7616655963496666,
4.453243715136009,
0.4520088415562311
],
[
0.2209862836537341,
5.390668173002391,
11.87911252614199
],
[
0.10824989883463294,
0.33229058944030004,
9.878274414775772
],
[
1.9996415987153984,
1.6992431610553491,
6.667104881980236
],
[
-0.13816484214644473,
3.0342973332374106,
3.5343163844454764
],
[
1.7948350981810557,
1.062578728269652,
1.3479679850867188
],
[
0.25415578548512335,
2.0000031861360337,
12.77507166967248
],
[
2.153986223981235,
3.4189495680346322,
9.692764126783233
],
[
0.016179783119392045,
4.754003740216693,
6.559975629248473
],
[
1.9075714830001567,
6.120956311831743,
3.3488060964529374
],
[
2.280693294562985,
3.704015296651423,
12.393589332865739
],
[
0.12222532236246963,
5.11356575106177,
9.233859054595143
],
[
0,
0,
7.230450995
],
[
-0.26487191272819494,
2.7492316046206193,
0.8334911783629704
],
[
1.89359605947232,
1.3396811502102737,
3.9932214566335675
]
] |
[
[
4.028257231851546,
0,
-0.12314232967069323
],
[
-2.012435850016756,
6.453246901272043,
-1.1106791491005972
],
[
0,
0,
14.46090199
]
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.550162
| 0
| 0.030559
| 2
| 2
|
[
"Ir",
"Te"
] |
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