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-1219251
|
mp-1219251
|
Sm2TiCuO6
|
# generated using pymatgen
data_Sm2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83971200
_cell_length_b 5.44905500
_cell_length_c 9.29748321
_cell_angle_alpha 54.44472298
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TiCuO6
_chemical_formula_sum 'Sm4 Ti2 Cu2 O12'
_cell_volume 240.69379107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92850100 0.73227500 0.75051200 1
Sm Sm1 1 0.42850100 0.26772500 0.74948800 1
Sm Sm2 1 0.07149900 0.26772500 0.24948800 1
Sm Sm3 1 0.57149900 0.73227500 0.25051200 1
Ti Ti4 1 0.50000000 0.00000000 0.50000000 1
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.53556300 0.85355600 0.75156500 1
O O9 1 0.03556300 0.14644400 0.74843500 1
O O10 1 0.46443700 0.14644400 0.24843500 1
O O11 1 0.96443700 0.85355600 0.25156500 1
O O12 1 0.17836600 0.34444400 0.94781900 1
O O13 1 0.67836600 0.65555600 0.55218100 1
O O14 1 0.79088800 0.23691800 0.44503400 1
O O15 1 0.29088800 0.76308200 0.05496600 1
O O16 1 0.82163400 0.65555600 0.05218100 1
O O17 1 0.32163400 0.34444400 0.44781900 1
O O18 1 0.20911200 0.76308200 0.55496600 1
O O19 1 0.70911200 0.23691800 0.94503400 1
|
# generated using pymatgen
data_Sm2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44905500
_cell_length_b 5.83971200
_cell_length_c 9.29748321
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.55527702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TiCuO6
_chemical_formula_sum 'Sm4 Ti2 Cu2 O12'
_cell_volume 240.69379095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26772500 0.07149900 0.75051200 1.0
Sm Sm1 1 0.73227500 0.57149900 0.74948800 1.0
Sm Sm2 1 0.73227500 0.92850100 0.24948800 1.0
Sm Sm3 1 0.26772500 0.42850100 0.25051200 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.14644400 0.46443700 0.75156500 1.0
O O9 1 0.85355600 0.96443700 0.74843500 1.0
O O10 1 0.85355600 0.53556300 0.24843500 1.0
O O11 1 0.14644400 0.03556300 0.25156500 1.0
O O12 1 0.65555600 0.82163400 0.94781900 1.0
O O13 1 0.34444400 0.32163400 0.55218100 1.0
O O14 1 0.76308200 0.20911200 0.44503400 1.0
O O15 1 0.23691800 0.70911200 0.05496600 1.0
O O16 1 0.34444400 0.17836600 0.05218100 1.0
O O17 1 0.65555600 0.67836600 0.44781900 1.0
O O18 1 0.23691800 0.79088800 0.55496600 1.0
O O19 1 0.76308200 0.29088800 0.94503400 1.0
|
[
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2.6306910407501123,
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1.9020038606130558
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[
0.09379309070963385,
2.502322431712,
1.8954354023138016
],
[
2.818277222169379,
0.4175335682879999,
5.692874665240659
],
[
5.355175172209859,
3.3373895682879997,
5.699443123539912
],
[
2.724484131459745,
2.919856,
3.797439262926857
],
[
0,
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0
],
[
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[
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4.218803556442588
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[
4.457517589544764,
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[
3.856436451493852,
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[
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[
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3.3760749694111274
],
[
0.9914506733747277,
4.141009855744,
0.42136429351573057
]
] |
[
[
5.448968262919491,
0,
0.030745125160689973
],
[
-3.575792304371194e-16,
5.839712,
3.575792304371194e-16
],
[
0,
0,
7.564133400693024
]
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[
62,
62,
62,
62,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.172999
| 0
| 0.07415
| 14
| 14
|
[
"Cu",
"O",
"Sm",
"Ti"
] |
mp-16415
|
mp-16415
|
LaPdO3
|
# generated using pymatgen
data_LaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64433600
_cell_length_b 6.03527400
_cell_length_c 7.86131200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPdO3
_chemical_formula_sum 'La4 Pd4 O12'
_cell_volume 267.79649189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.02043000 0.92950900 0.75000000 1
La La1 1 0.52043000 0.57049100 0.25000000 1
La La2 1 0.47957000 0.42950900 0.75000000 1
La La3 1 0.97957000 0.07049100 0.25000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69408000 0.30089500 0.44799600 1
O O9 1 0.19408000 0.19910500 0.55200400 1
O O10 1 0.80592000 0.80089500 0.05200400 1
O O11 1 0.30592000 0.69910500 0.94799600 1
O O12 1 0.30592000 0.69910500 0.55200400 1
O O13 1 0.80592000 0.80089500 0.44799600 1
O O14 1 0.19408000 0.19910500 0.94799600 1
O O15 1 0.69408000 0.30089500 0.05200400 1
O O16 1 0.11017800 0.46025300 0.25000000 1
O O17 1 0.61017800 0.03974700 0.75000000 1
O O18 1 0.38982200 0.96025300 0.25000000 1
O O19 1 0.88982200 0.53974700 0.75000000 1
|
# generated using pymatgen
data_LaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64433600
_cell_length_b 6.03527400
_cell_length_c 7.86131200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPdO3
_chemical_formula_sum 'La4 Pd4 O12'
_cell_volume 267.79649189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.02043000 0.92950900 0.75000000 1.0
La La1 1 0.52043000 0.57049100 0.25000000 1.0
La La2 1 0.47957000 0.42950900 0.75000000 1.0
La La3 1 0.97957000 0.07049100 0.25000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69408000 0.30089500 0.44799600 1.0
O O9 1 0.19408000 0.19910500 0.55200400 1.0
O O10 1 0.80592000 0.80089500 0.05200400 1.0
O O11 1 0.30592000 0.69910500 0.94799600 1.0
O O12 1 0.30592000 0.69910500 0.55200400 1.0
O O13 1 0.80592000 0.80089500 0.44799600 1.0
O O14 1 0.19408000 0.19910500 0.94799600 1.0
O O15 1 0.69408000 0.30089500 0.05200400 1.0
O O16 1 0.11017800 0.46025300 0.25000000 1.0
O O17 1 0.61017800 0.03974700 0.75000000 1.0
O O18 1 0.38982200 0.96025300 0.25000000 1.0
O O19 1 0.88982200 0.53974700 0.75000000 1.0
|
[
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0.11531378447999965,
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5.895984
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[
2.9374817844799996,
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[
2.70685421552,
2.592204500466,
5.895984
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[
5.52902221552,
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[
2.822168,
0,
3.930656
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[
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3.930656
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[
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[
2.822168,
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[
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[
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[
4.54888326912,
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[
1.7267152691199998,
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[
1.7267152691199998,
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[
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[
2.2002863481919994,
5.795389964322,
1.9653280000000004
],
[
5.022454348192,
3.2575210356779998,
5.895984
]
] |
[
[
5.644336,
0,
3.4561590078560876e-16
],
[
-3.695539493038622e-16,
6.035274,
3.695539493038622e-16
],
[
0,
0,
7.861312
]
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[
57,
57,
57,
57,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.362233
| 0
| 0
| 62
| 62
|
[
"La",
"O",
"Pd"
] |
mp-1183276
|
mp-1183276
|
AlTl2F5
|
# generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38752020
_cell_length_b 6.38752020
_cell_length_c 7.56941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.69885755
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2F5
_chemical_formula_sum 'Al2 Tl4 F10'
_cell_volume 308.69964252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.49833700 0.99088500 0.25000000 1
Tl Tl3 1 0.99088500 0.49833700 0.25000000 1
Tl Tl4 1 0.00911500 0.50166300 0.75000000 1
Tl Tl5 1 0.50166300 0.00911500 0.75000000 1
F F6 1 0.19816400 0.80183600 0.50000000 1
F F7 1 0.80183600 0.19816400 0.50000000 1
F F8 1 0.20363200 0.20363200 0.49655800 1
F F9 1 0.99684100 0.99684100 0.25000000 1
F F10 1 0.20363200 0.20363200 0.00344200 1
F F11 1 0.19816400 0.80183600 0.00000000 1
F F12 1 0.80183600 0.19816400 0.00000000 1
F F13 1 0.79636800 0.79636800 0.99655800 1
F F14 1 0.00315900 0.00315900 0.75000000 1
F F15 1 0.79636800 0.79636800 0.50344200 1
|
# generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89840800
_cell_length_b 9.16624200
_cell_length_c 7.56941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2F5
_chemical_formula_sum 'Al4 Tl8 F20'
_cell_volume 617.39928461
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.74461100 0.75372600 0.25000000 1.0
Tl Tl5 1 0.74461100 0.24627400 0.25000000 1.0
Tl Tl6 1 0.25538900 0.75372600 0.75000000 1.0
Tl Tl7 1 0.25538900 0.24627400 0.75000000 1.0
Tl Tl8 1 0.24461100 0.25372600 0.25000000 1.0
Tl Tl9 1 0.24461100 0.74627400 0.25000000 1.0
Tl Tl10 1 0.75538900 0.25372600 0.75000000 1.0
Tl Tl11 1 0.75538900 0.74627400 0.75000000 1.0
F F12 1 0.50000000 0.69816400 0.50000000 1.0
F F13 1 0.50000000 0.30183600 0.50000000 1.0
F F14 1 0.20363200 0.00000000 0.49655800 1.0
F F15 1 0.99684100 0.00000000 0.25000000 1.0
F F16 1 0.20363200 0.00000000 0.00344200 1.0
F F17 1 0.50000000 0.69816400 0.00000000 1.0
F F18 1 0.50000000 0.30183600 0.00000000 1.0
F F19 1 0.79636800 0.00000000 0.99655800 1.0
F F20 1 0.00315900 0.00000000 0.75000000 1.0
F F21 1 0.79636800 0.00000000 0.50344200 1.0
F F22 1 0.00000000 0.19816400 0.50000000 1.0
F F23 1 0.00000000 0.80183600 0.50000000 1.0
F F24 1 0.70363200 0.50000000 0.49655800 1.0
F F25 1 0.49684100 0.50000000 0.25000000 1.0
F F26 1 0.70363200 0.50000000 0.00344200 1.0
F F27 1 0.00000000 0.19816400 0.00000000 1.0
F F28 1 0.00000000 0.80183600 0.00000000 1.0
F F29 1 0.29636800 0.50000000 0.99655800 1.0
F F30 1 0.50315900 0.50000000 0.75000000 1.0
F F31 1 0.29636800 0.50000000 0.50344200 1.0
|
[
[
0,
0,
3.784709
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[
0,
0,
0
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[
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[
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[
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[
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[
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[
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[
1.113935735897179,
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[
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[
0.01957996777420335,
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[
4.936011325231647,
5.084580783740826,
3.758655063244001
]
] |
[
[
6.3875202,
0,
3.9112280837095305e-16
],
[
-0.1893664253234089,
6.384712574765467,
3.9112280837095305e-16
],
[
0,
0,
7.569418
]
] |
[
13,
13,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.975282
| 4.0615
| 0.000365
| 63
| 63
|
[
"Al",
"F",
"Tl"
] |
mp-1106338
|
mp-1106338
|
Nb2B2Os
|
# generated using pymatgen
data_Nb2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92948500
_cell_length_b 5.92948500
_cell_length_c 6.89760400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2B2Os
_chemical_formula_sum 'Nb8 B8 Os4'
_cell_volume 242.51142685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66425600 0.81436900 0.50000000 1
Nb Nb1 1 0.33574400 0.18563100 0.50000000 1
Nb Nb2 1 0.83574400 0.31436900 0.00000000 1
Nb Nb3 1 0.16425600 0.68563100 0.00000000 1
Nb Nb4 1 0.81436900 0.33574400 0.50000000 1
Nb Nb5 1 0.18563100 0.66425600 0.50000000 1
Nb Nb6 1 0.31436900 0.16425600 0.00000000 1
Nb Nb7 1 0.68563100 0.83574400 0.00000000 1
B B8 1 0.38687800 0.88687800 0.25000000 1
B B9 1 0.61312200 0.11312200 0.25000000 1
B B10 1 0.11312200 0.38687800 0.75000000 1
B B11 1 0.88687800 0.61312200 0.75000000 1
B B12 1 0.88687800 0.61312200 0.25000000 1
B B13 1 0.11312200 0.38687800 0.25000000 1
B B14 1 0.38687800 0.88687800 0.75000000 1
B B15 1 0.61312200 0.11312200 0.75000000 1
Os Os16 1 0.50000000 0.50000000 0.22103600 1
Os Os17 1 0.00000000 0.00000000 0.72103600 1
Os Os18 1 0.50000000 0.50000000 0.77896400 1
Os Os19 1 0.00000000 0.00000000 0.27896400 1
|
# generated using pymatgen
data_Nb2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92948500
_cell_length_b 5.92948500
_cell_length_c 6.89760400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2B2Os
_chemical_formula_sum 'Nb8 B8 Os4'
_cell_volume 242.51142685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66425600 0.81436900 0.50000000 1.0
Nb Nb1 1 0.33574400 0.18563100 0.50000000 1.0
Nb Nb2 1 0.83574400 0.31436900 0.00000000 1.0
Nb Nb3 1 0.16425600 0.68563100 0.00000000 1.0
Nb Nb4 1 0.81436900 0.33574400 0.50000000 1.0
Nb Nb5 1 0.18563100 0.66425600 0.50000000 1.0
Nb Nb6 1 0.31436900 0.16425600 0.00000000 1.0
Nb Nb7 1 0.68563100 0.83574400 0.00000000 1.0
B B8 1 0.38687800 0.88687800 0.25000000 1.0
B B9 1 0.61312200 0.11312200 0.25000000 1.0
B B10 1 0.11312200 0.38687800 0.75000000 1.0
B B11 1 0.88687800 0.61312200 0.75000000 1.0
B B12 1 0.88687800 0.61312200 0.25000000 1.0
B B13 1 0.11312200 0.38687800 0.25000000 1.0
B B14 1 0.38687800 0.88687800 0.75000000 1.0
B B15 1 0.61312200 0.11312200 0.75000000 1.0
Os Os16 1 0.50000000 0.50000000 0.22103600 1.0
Os Os17 1 0.00000000 0.00000000 0.72103600 1.0
Os Os18 1 0.50000000 0.50000000 0.77896400 1.0
Os Os19 1 0.00000000 0.00000000 0.27896400 1.0
|
[
[
3.938695988159999,
4.828788769965,
3.4488020000000006
],
[
1.9907890118399998,
1.1006962300349998,
3.448802
],
[
4.95553151184,
1.864046269965,
4.17578705101195e-16
],
[
0.9739534881599998,
4.065438730035,
3.0857377748302935e-16
],
[
4.828788769965,
1.9907890118399998,
3.4488020000000006
],
[
1.1006962300349996,
3.9386959881599997,
3.4488020000000006
],
[
1.864046269965,
0.97395348816,
1.7377736598843718e-16
],
[
4.065438730035,
4.95553151184,
5.523751165957872e-16
],
[
2.2939872978299993,
5.25872979783,
1.7244010000000005
],
[
3.6354977021699995,
0.67075520217,
1.7244010000000003
],
[
0.6707552021699998,
2.2939872978299998,
5.173203
],
[
5.25872979783,
3.6354977021699995,
5.173203000000001
],
[
5.25872979783,
3.6354977021699995,
1.7244010000000005
],
[
0.6707552021699998,
2.2939872978299998,
1.7244010000000003
],
[
2.2939872978299993,
5.25872979783,
5.173203000000001
],
[
3.6354977021699995,
0.67075520217,
5.173203000000001
],
[
2.9647425,
2.9647425,
1.5246187977440004
],
[
0,
0,
4.973420797744001
],
[
2.9647425,
2.9647425,
5.372985202256
],
[
0,
0,
1.924183202256
]
] |
[
[
5.929485,
0,
3.6307624129211217e-16
],
[
-3.6307624129211217e-16,
5.929485,
3.6307624129211217e-16
],
[
0,
0,
6.897604
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.585659
| 0
| 0.029817
| 128
| 128
|
[
"B",
"Nb",
"Os"
] |
mp-1226989
|
mp-1226989
|
Cd3(GaTe3)2
|
# generated using pymatgen
data_Cd3(GaTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28964900
_cell_length_b 8.99026909
_cell_length_c 7.86901355
_cell_angle_alpha 71.11978374
_cell_angle_beta 113.55609150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3(GaTe3)2
_chemical_formula_sum 'Cd3 Ga2 Te6'
_cell_volume 381.62064999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00638900 0.98146300 0.01798300 1
Cd Cd1 1 0.69924300 0.16666700 0.33333300 1
Cd Cd2 1 0.32173900 0.35187000 0.64868400 1
Ga Ga3 1 0.98704700 0.50946000 0.99534500 1
Ga Ga4 1 0.32503500 0.82387300 0.67132200 1
Te Te5 1 0.28123500 0.72793300 0.01447500 1
Te Te6 1 0.91862400 0.88022500 0.36105800 1
Te Te7 1 0.56957100 0.07274900 0.66944700 1
Te Te8 1 0.23345800 0.26058400 0.99722000 1
Te Te9 1 0.89089900 0.45310900 0.30560800 1
Te Te10 1 0.60009300 0.60540000 0.65219200 1
|
# generated using pymatgen
data_Cd3(GaTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42656577
_cell_length_b 6.28964900
_cell_length_c 8.99026909
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.67135109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3(GaTe3)2
_chemical_formula_sum 'Cd6 Ga4 Te12'
_cell_volume 763.24130036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15767500 0.83073100 0.31479650 1.0
Cd Cd1 1 0.00000000 0.36590983 0.50000000 1.0
Cd Cd2 1 0.84232500 0.83073100 0.68520350 1.0
Cd Cd3 1 0.65767500 0.33073100 0.31479650 1.0
Cd Cd4 1 0.50000000 0.86590983 0.50000000 1.0
Cd Cd5 1 0.34232500 0.33073100 0.68520350 1.0
Ga Ga6 1 0.66899400 0.32270800 0.84279350 1.0
Ga Ga7 1 0.83100600 0.82270800 0.15720650 1.0
Ga Ga8 1 0.16899400 0.82270800 0.84279350 1.0
Ga Ga9 1 0.33100600 0.32270800 0.15720650 1.0
Te Te10 1 0.15942900 0.10733100 0.06126650 1.0
Te Te11 1 0.98613750 0.57142850 0.21355850 1.0
Te Te12 1 0.83194300 0.06818100 0.40608250 1.0
Te Te13 1 0.66805700 0.56818100 0.59391750 1.0
Te Te14 1 0.01386250 0.57142850 0.78644150 1.0
Te Te15 1 0.84057100 0.10733100 0.93873350 1.0
Te Te16 1 0.65942900 0.60733100 0.06126650 1.0
Te Te17 1 0.48613750 0.07142850 0.21355850 1.0
Te Te18 1 0.33194300 0.56818100 0.40608250 1.0
Te Te19 1 0.16805700 0.06818100 0.59391750 1.0
Te Te20 1 0.51386250 0.07142850 0.78644150 1.0
Te Te21 1 0.34057100 0.60733100 0.93873350 1.0
|
[
[
-0.016368820545834915,
0.12136540531324937,
0.12086178967979404
],
[
3.3497180351169047,
2.2496321583949577,
6.643107981614668
],
[
-0.01637228183735656,
4.377901161108825,
4.175093225038702
],
[
3.077993335115952,
6.717480362092888,
1.8756000212436157
],
[
-0.06683414712343226,
4.530682679514059,
-0.12598479641202917
],
[
1.723348094614375,
0.09769027647830104,
2.409097272050417
],
[
4.642358297486823,
2.4367430635372997,
0.15743312839776338
],
[
1.477108007618887,
4.518028498623089,
6.63159647065117
],
[
-1.6677135120233655,
6.730134542983859,
4.108287844180418
],
[
4.642358325309986,
2.0625167539882985,
4.138515442391433
],
[
1.7233446298024333,
4.4015762899437725,
1.8868577426680782
]
] |
[
[
6.289649,
0,
3.8512992578051754e-16
],
[
-3.144825001770287,
6.748896475184874,
-2.5463397898869102
],
[
0,
0,
8.990269090000002
]
] |
[
48,
48,
48,
31,
31,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.619838
| 0.6487
| 0.019016
| 5
| 5
|
[
"Cd",
"Ga",
"Te"
] |
mp-12381
|
mp-12381
|
PrSnRh
|
# generated using pymatgen
data_PrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53155615
_cell_length_b 7.53155615
_cell_length_c 4.20446200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnRh
_chemical_formula_sum 'Pr3 Sn3 Rh3'
_cell_volume 206.54300635
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.58685400 0.00000000 0.50000000 1
Pr Pr1 1 0.41314600 0.41314600 0.50000000 1
Pr Pr2 1 0.00000000 0.58685400 0.50000000 1
Sn Sn3 1 0.24876700 0.00000000 0.00000000 1
Sn Sn4 1 0.75123300 0.75123300 0.00000000 1
Sn Sn5 1 0.00000000 0.24876700 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_PrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53155615
_cell_length_b 7.53155615
_cell_length_c 4.20446200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnRh
_chemical_formula_sum 'Pr3 Sn3 Rh3'
_cell_volume 206.54300907
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.58685400 0.00000000 0.50000000 1.0
Pr Pr1 1 0.41314600 0.41314600 0.50000000 1.0
Pr Pr2 1 0.00000000 0.58685400 0.50000000 1.0
Sn Sn3 1 0.24876700 0.00000000 0.00000000 1.0
Sn Sn4 1 0.75123300 0.75123300 0.00000000 1.0
Sn Sn5 1 0.00000000 0.24876700 0.00000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.102231000000001,
2.6947525807227786,
1.5558162106565938
],
[
2.1022310000000015,
3.827766288448842,
-2.209961838240644
],
[
2.102231000000003,
6.522518869171621,
0.6541459281201477
],
[
1.875972405248212e-15,
4.899931417644404,
2.828976873502792
],
[
6.21218752818875e-16,
1.6225874515272163,
-0.9368012770017919
],
[
4.204462000000003,
6.522518869171621,
-1.8921752959649019
],
[
2.102231,
0,
1.2872452326091699e-16
],
[
1.6647941053780579e-15,
4.34834591278108,
1.0017869894857408e-7
],
[
8.323970526890289e-16,
2.1741729563905396,
3.76577812508935
]
] |
[
[
4.204462,
0,
2.5744904652183397e-16
],
[
2.497191158067087e-15,
6.522518869171621,
-3.7657779247319523
],
[
0,
0,
7.53155615
]
] |
[
59,
59,
59,
50,
50,
50,
45,
45,
45
] |
[
1,
1,
1
] | -0.835895
| 0
| 0
| 189
| 189
|
[
"Pr",
"Sn",
"Rh"
] |
mp-1072024
|
mp-1072024
|
TmAlGe
|
# generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55838027
_cell_length_b 5.55838027
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.16321704
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlGe
_chemical_formula_sum 'Tm2 Al2 Ge2'
_cell_volume 120.17895751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.69008700 0.30991300 0.25000000 1
Tm Tm1 1 0.30991300 0.69008700 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.39324500 0.60675500 0.25000000 1
Ge Ge5 1 0.60675500 0.39324500 0.75000000 1
|
# generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05957000
_cell_length_b 10.34902200
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlGe
_chemical_formula_sum 'Tm4 Al4 Ge4'
_cell_volume 240.35791494
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.30991300 0.75000000 1.0
Tm Tm1 1 0.50000000 0.19008700 0.25000000 1.0
Tm Tm2 1 0.50000000 0.80991300 0.75000000 1.0
Tm Tm3 1 0.00000000 0.69008700 0.25000000 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge8 1 0.50000000 0.10675500 0.75000000 1.0
Ge Ge9 1 0.00000000 0.39324500 0.25000000 1.0
Ge Ge10 1 0.00000000 0.60675500 0.75000000 1.0
Ge Ge11 1 0.50000000 0.89324500 0.25000000 1.0
|
[
[
5.50588760214974e-16,
3.207296454618941,
4.290820500000001
],
[
2.0297849996003507,
1.9672145446275262,
1.4302735000000009
],
[
0,
0,
2.860547
],
[
0,
0,
0
],
[
2.0297849996003503,
1.1048098434491131,
4.290820500000001
],
[
2.3951349935388247e-16,
4.069701155797354,
1.4302735000000006
]
] |
[
[
4.059569999200701,
0,
1.1499825869098174e-15
],
[
-2.0297849996003503,
5.1745109992464675,
3.40352630304965e-16
],
[
0,
0,
5.721094
]
] |
[
69,
69,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.628161
| 0
| 0
| 63
| 63
|
[
"Al",
"Ge",
"Tm"
] |
mp-504921
|
mp-504921
|
Sc7CBr12
|
# generated using pymatgen
data_Sc7CBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61297876
_cell_length_b 8.61297876
_cell_length_c 8.61297895
_cell_angle_alpha 107.74740593
_cell_angle_beta 107.74740593
_cell_angle_gamma 107.74740988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CBr12
_chemical_formula_sum 'Sc7 C1 Br12'
_cell_volume 520.88573205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.47821900 0.47821900 0.47821900 1
Sc Sc1 1 0.91051100 0.97771600 0.71394800 1
Sc Sc2 1 0.97771600 0.71394800 0.91051100 1
Sc Sc3 1 0.71394800 0.91051100 0.97771600 1
Sc Sc4 1 0.03896600 0.29470200 0.10390000 1
Sc Sc5 1 0.29470200 0.10390000 0.03896600 1
Sc Sc6 1 0.10390000 0.03896600 0.29470200 1
C C7 1 0.00057000 0.00057000 0.00057000 1
Br Br8 1 0.22701300 0.07690900 0.69496200 1
Br Br9 1 0.07690900 0.69496200 0.22701300 1
Br Br10 1 0.69496200 0.22701300 0.07690900 1
Br Br11 1 0.54588800 0.84163800 0.61958100 1
Br Br12 1 0.84163800 0.61958100 0.54588800 1
Br Br13 1 0.61958100 0.54588800 0.84163800 1
Br Br14 1 0.92537300 0.31101800 0.78095300 1
Br Br15 1 0.31101800 0.78095300 0.92537300 1
Br Br16 1 0.78095300 0.92537300 0.31101800 1
Br Br17 1 0.38728100 0.46600300 0.14904900 1
Br Br18 1 0.46600300 0.14904900 0.38728100 1
Br Br19 1 0.14904900 0.38728100 0.46600300 1
|
# generated using pymatgen
data_Sc7CBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.91373990
_cell_length_b 13.91373990
_cell_length_c 9.32063123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CBr12
_chemical_formula_sum 'Sc21 C3 Br36'
_cell_volume 1562.65720336
_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
Sc Sc0 1 0.00000000 0.00000000 0.47821900 1.0
Sc Sc1 1 0.04311933 0.15344367 0.86739167 1.0
Sc Sc2 1 0.11032433 0.95688067 0.86739167 1.0
Sc Sc3 1 0.84655633 0.88967567 0.86739167 1.0
Sc Sc4 1 0.89311000 0.04195600 0.14585600 1.0
Sc Sc5 1 0.14884600 0.10689000 0.14585600 1.0
Sc Sc6 1 0.95804400 0.85115400 0.14585600 1.0
Sc Sc7 1 0.66666667 0.33333333 0.81155233 1.0
Sc Sc8 1 0.70978600 0.48677700 0.20072500 1.0
Sc Sc9 1 0.77699100 0.29021400 0.20072500 1.0
Sc Sc10 1 0.51322300 0.22300900 0.20072500 1.0
Sc Sc11 1 0.55977667 0.37528933 0.47918933 1.0
Sc Sc12 1 0.81551267 0.44022333 0.47918933 1.0
Sc Sc13 1 0.62471067 0.18448733 0.47918933 1.0
Sc Sc14 1 0.33333333 0.66666667 0.14488567 1.0
Sc Sc15 1 0.37645267 0.82011033 0.53405833 1.0
Sc Sc16 1 0.44365767 0.62354733 0.53405833 1.0
Sc Sc17 1 0.17988967 0.55634233 0.53405833 1.0
Sc Sc18 1 0.22644333 0.70862267 0.81252267 1.0
Sc Sc19 1 0.48217933 0.77355667 0.81252267 1.0
Sc Sc20 1 0.29137733 0.51782067 0.81252267 1.0
C C21 1 0.00000000 0.00000000 0.00057000 1.0
C C22 1 0.66666667 0.33333333 0.33390333 1.0
C C23 1 0.33333333 0.66666667 0.66723667 1.0
Br Br24 1 0.89405167 0.63799933 0.33296133 1.0
Br Br25 1 0.74394767 0.10594833 0.33296133 1.0
Br Br26 1 0.36200067 0.25605233 0.33296133 1.0
Br Br27 1 0.87685233 0.04945467 0.66903567 1.0
Br Br28 1 0.17260233 0.12314767 0.66903567 1.0
Br Br29 1 0.95054533 0.82739767 0.66903567 1.0
Br Br30 1 0.25292500 0.89149500 0.67244800 1.0
Br Br31 1 0.63857000 0.74707500 0.67244800 1.0
Br Br32 1 0.10850500 0.36143000 0.67244800 1.0
Br Br33 1 0.05317000 0.18506200 0.33411100 1.0
Br Br34 1 0.13189200 0.94683000 0.33411100 1.0
Br Br35 1 0.81493800 0.86810800 0.33411100 1.0
Br Br36 1 0.56071833 0.97133267 0.66629467 1.0
Br Br37 1 0.41061433 0.43928167 0.66629467 1.0
Br Br38 1 0.02866733 0.58938567 0.66629467 1.0
Br Br39 1 0.54351900 0.38278800 0.00236900 1.0
Br Br40 1 0.83926900 0.45648100 0.00236900 1.0
Br Br41 1 0.61721200 0.16073100 0.00236900 1.0
Br Br42 1 0.91959167 0.22482833 0.00578133 1.0
Br Br43 1 0.30523667 0.08040833 0.00578133 1.0
Br Br44 1 0.77517167 0.69476333 0.00578133 1.0
Br Br45 1 0.71983667 0.51839533 0.66744433 1.0
Br Br46 1 0.79855867 0.28016333 0.66744433 1.0
Br Br47 1 0.48160467 0.20144133 0.66744433 1.0
Br Br48 1 0.22738500 0.30466600 0.99962800 1.0
Br Br49 1 0.07728100 0.77261500 0.99962800 1.0
Br Br50 1 0.69533400 0.92271900 0.99962800 1.0
Br Br51 1 0.21018567 0.71612133 0.33570233 1.0
Br Br52 1 0.50593567 0.78981433 0.33570233 1.0
Br Br53 1 0.28387867 0.49406433 0.33570233 1.0
Br Br54 1 0.58625833 0.55816167 0.33911467 1.0
Br Br55 1 0.97190333 0.41374167 0.33911467 1.0
Br Br56 1 0.44183833 0.02809667 0.33911467 1.0
Br Br57 1 0.38650333 0.85172867 0.00077767 1.0
Br Br58 1 0.46522533 0.61349667 0.00077767 1.0
Br Br59 1 0.14827133 0.53477467 0.00077767 1.0
|
[
[
2.403430119368693,
3.8468052072158314,
1.7543019560171222
],
[
-0.1390835812450357,
0.6597533279067993,
2.17030897051367
],
[
2.2663556394894373,
0.16428771311641754,
-0.03874411595647689
],
[
-0.29480865456000055,
2.1089045464179463,
-0.7940206058158417
],
[
2.3288955684580035,
7.085176722631639,
3.343271844140169
],
[
4.813911766009222,
5.199775421180363,
4.073025933754453
],
[
4.660279109144478,
6.606453945594236,
1.1989631644564187
],
[
4.603579210819584,
7.3682493771289455,
3.3602258493547934
],
[
4.7918520600512355,
5.6988093025812425,
-1.8256284139396939
],
[
-0.8179943235536891,
6.805443788742918,
3.4333683594134734
],
[
5.243692283052038,
2.248877913911589,
5.12029674619794
],
[
-0.3343291444516621,
3.3479187748484427,
1.6685403669443744
],
[
2.5509999462544743,
1.1675161920903863,
2.496731578419802
],
[
2.3567976485821953,
2.804620693593364,
-0.8270244200313097
],
[
5.383352708441882,
0.5501839511191396,
-0.11814587295699949
],
[
-0.6813239640808747,
5.079486499657859,
-1.741195209546381
],
[
-0.17571401197641956,
1.6149134219624826,
5.163170357413661
],
[
2.1765460142004516,
4.517241217599102,
4.318613833567419
],
[
5.059699697417127,
3.936867076872542,
1.6412679704296156
],
[
1.965417507757792,
6.273595124938468,
0.7565588589839068
]
] |
[
[
8.203083667827695,
0,
-2.6254183397755257
],
[
-3.596878920302022,
7.372451674583457,
-2.6254183397755257
],
[
0,
0,
8.61297895
]
] |
[
21,
21,
21,
21,
21,
21,
21,
6,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.859577
| 0
| 0
| 146
| 146
|
[
"Br",
"C",
"Sc"
] |
mp-1102443
|
mp-1102443
|
CoSbS
|
# generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84365900
_cell_length_b 5.84365900
_cell_length_c 5.84365900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbS
_chemical_formula_sum 'Co4 Sb4 S4'
_cell_volume 199.55131578
_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 0.48047800 0.98047800 0.51952200 1
Co Co1 1 0.98047800 0.51952200 0.48047800 1
Co Co2 1 0.51952200 0.48047800 0.98047800 1
Co Co3 1 0.01952200 0.01952200 0.01952200 1
Sb Sb4 1 0.12781600 0.62781600 0.87218400 1
Sb Sb5 1 0.62781600 0.87218400 0.12781600 1
Sb Sb6 1 0.87218400 0.12781600 0.62781600 1
Sb Sb7 1 0.37218400 0.37218400 0.37218400 1
S S8 1 0.87749000 0.37749000 0.12251000 1
S S9 1 0.37749000 0.12251000 0.87749000 1
S S10 1 0.12251000 0.87749000 0.37749000 1
S S11 1 0.62251000 0.62251000 0.62251000 1
|
# generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84365900
_cell_length_b 5.84365900
_cell_length_c 5.84365900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbS
_chemical_formula_sum 'Co4 Sb4 S4'
_cell_volume 199.55131578
_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 0.48047800 0.98047800 0.51952200 1.0
Co Co1 1 0.98047800 0.51952200 0.48047800 1.0
Co Co2 1 0.51952200 0.48047800 0.98047800 1.0
Co Co3 1 0.01952200 0.01952200 0.01952200 1.0
Sb Sb4 1 0.12781600 0.62781600 0.87218400 1.0
Sb Sb5 1 0.62781600 0.87218400 0.12781600 1.0
Sb Sb6 1 0.87218400 0.12781600 0.62781600 1.0
Sb Sb7 1 0.37218400 0.37218400 0.37218400 1.0
S S8 1 0.87749000 0.37749000 0.12251000 1.0
S S9 1 0.37749000 0.12251000 0.87749000 1.0
S S10 1 0.12251000 0.87749000 0.37749000 1.0
S S11 1 0.62251000 0.62251000 0.62251000 1.0
|
[
[
2.8077495890019994,
5.729579089002,
3.0359094109980007
],
[
5.729579089002,
3.0359094109980003,
2.8077495890020003
],
[
3.0359094109980003,
2.807749589002,
5.729579089002
],
[
0.11407991099799998,
0.114079910998,
0.11407991099800001
],
[
0.7469131187439998,
3.668742618744,
5.096745881256
],
[
3.6687426187439995,
5.096745881255999,
0.7469131187440006
],
[
5.096745881255999,
0.746913118744,
3.6687426187440004
],
[
2.174916381256,
2.174916381256,
2.174916381256
],
[
5.1277523359099995,
2.20592283591,
0.7159066640900004
],
[
2.20592283591,
0.7159066640899999,
5.1277523359099995
],
[
0.7159066640899996,
5.1277523359099995,
2.20592283591
],
[
3.6377361640899992,
3.6377361640899997,
3.63773616409
]
] |
[
[
5.843659,
0,
3.578209144829311e-16
],
[
-3.578209144829311e-16,
5.843659,
3.578209144829311e-16
],
[
0,
0,
5.843659
]
] |
[
27,
27,
27,
27,
51,
51,
51,
51,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.587975
| 0.7083
| 0.010522
| 198
| 198
|
[
"Co",
"S",
"Sb"
] |
mp-193
|
mp-193
|
Zr2Cu
|
# generated using pymatgen
data_Zr2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05923844
_cell_length_b 6.05923844
_cell_length_c 6.05923844
_cell_angle_alpha 149.06423057
_cell_angle_beta 149.06423057
_cell_angle_gamma 44.31677061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cu
_chemical_formula_sum 'Zr2 Cu1'
_cell_volume 58.61829423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34573000 0.34573000 0.00000000 1
Zr Zr1 1 0.65427000 0.65427000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23197600
_cell_length_b 3.23197600
_cell_length_c 11.22346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cu
_chemical_formula_sum 'Zr4 Cu2'
_cell_volume 117.23658846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.65427000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.84573000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.15427000 1.0
Zr Zr3 1 0.00000000 0.00000000 0.34573000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.9944546891902047,
1.0737572783041278,
3.5937086360777237
],
[
1.8819363939966887,
2.03201103310688,
0.7416054246532615
],
[
0,
0,
0
]
] |
[
[
3.114914131795333,
0,
-0.8619621897574755
],
[
-0.23852304860843968,
3.105768311411008,
-0.8619621895115396
],
[
0,
0,
6.05923844
]
] |
[
40,
40,
29
] |
[
1,
1,
1
] | -0.132384
| 0
| 0
| 139
| 139
|
[
"Zr",
"Cu"
] |
mp-1228461
|
mp-1228461
|
Ba3TiMoO8
|
# generated using pymatgen
data_Ba3TiMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04878657
_cell_length_b 6.04878657
_cell_length_c 8.00745118
_cell_angle_alpha 90.00000067
_cell_angle_beta 112.19112176
_cell_angle_gamma 59.99999373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3TiMoO8
_chemical_formula_sum 'Ba3 Ti1 Mo1 O8'
_cell_volume 228.32235023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97761800 0.01119100 0.96642700 1
Ba Ba1 1 0.60335000 0.19832500 0.40502500 1
Ba Ba2 1 0.41207800 0.79396100 0.61811700 1
Ti Ti3 1 0.18832300 0.40583900 0.78248400 1
Mo Mo4 1 0.81685300 0.59157400 0.22527900 1
O O5 1 0.45696900 0.27151500 0.69211100 1
O O6 1 0.96362600 0.27151500 0.69211100 1
O O7 1 0.96362600 0.76485800 0.69211100 1
O O8 1 0.54340700 0.72829700 0.30448000 1
O O9 1 0.03277700 0.72829700 0.30448000 1
O O10 1 0.03277700 0.23892600 0.30448000 1
O O11 1 0.35655900 0.32172100 0.03483800 1
O O12 1 0.65203800 0.67398100 0.97805600 1
|
# generated using pymatgen
data_Ba3TiMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04878628
_cell_length_b 6.04878628
_cell_length_c 21.61735499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3TiMoO8
_chemical_formula_sum 'Ba9 Ti3 Mo3 O24'
_cell_volume 684.96702816
_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 0.66666667 0.33333333 0.32214200 1.0
Ba Ba1 1 0.66666667 0.33333333 0.13500800 1.0
Ba Ba2 1 0.00000000 0.00000000 0.20603867 1.0
Ba Ba3 1 0.33333333 0.66666667 0.65547533 1.0
Ba Ba4 1 0.33333333 0.66666667 0.46834133 1.0
Ba Ba5 1 0.66666667 0.33333333 0.53937200 1.0
Ba Ba6 1 0.00000000 0.00000000 0.98880867 1.0
Ba Ba7 1 0.00000000 0.00000000 0.80167467 1.0
Ba Ba8 1 0.33333333 0.66666667 0.87270533 1.0
Ti Ti9 1 0.33333333 0.66666667 0.26082767 1.0
Ti Ti10 1 0.00000000 0.00000000 0.59416100 1.0
Ti Ti11 1 0.66666667 0.33333333 0.92749433 1.0
Mo Mo12 1 0.33333333 0.66666667 0.07509267 1.0
Mo Mo13 1 0.00000000 0.00000000 0.40842600 1.0
Mo Mo14 1 0.66666667 0.33333333 0.74175933 1.0
O O15 1 0.49778067 0.50221933 0.23070333 1.0
O O16 1 0.00443867 0.50221933 0.23070333 1.0
O O17 1 0.49778067 0.99556133 0.23070333 1.0
O O18 1 0.17021000 0.82979000 0.10149300 1.0
O O19 1 0.65958000 0.82979000 0.10149300 1.0
O O20 1 0.17021000 0.34042000 0.10149300 1.0
O O21 1 0.66666667 0.33333333 0.01161233 1.0
O O22 1 0.00000000 0.00000000 0.32601833 1.0
O O23 1 0.16444733 0.83555267 0.56403667 1.0
O O24 1 0.67110533 0.83555267 0.56403667 1.0
O O25 1 0.16444733 0.32889467 0.56403667 1.0
O O26 1 0.83687667 0.16312333 0.43482633 1.0
O O27 1 0.32624667 0.16312333 0.43482633 1.0
O O28 1 0.83687667 0.67375333 0.43482633 1.0
O O29 1 0.33333333 0.66666667 0.34494567 1.0
O O30 1 0.66666667 0.33333333 0.65935167 1.0
O O31 1 0.83111400 0.16888600 0.89737000 1.0
O O32 1 0.33777200 0.16888600 0.89737000 1.0
O O33 1 0.83111400 0.66222800 0.89737000 1.0
O O34 1 0.50354333 0.49645667 0.76815967 1.0
O O35 1 0.99291333 0.49645667 0.76815967 1.0
O O36 1 0.50354333 0.00708667 0.76815967 1.0
O O37 1 0.00000000 0.00000000 0.67827900 1.0
O O38 1 0.33333333 0.66666667 0.99268500 1.0
|
[
[
7.8463593700057475,
5.034084862835105,
4.786922132942991
],
[
6.361420808214081,
4.081374646077586,
8.427264629767166
],
[
1.6349527949650682,
1.0489566853190875,
3.999347574926524
],
[
4.714763649645164,
3.0249086488765453,
4.456602417823205
],
[
3.240926379163182,
2.079320823524351,
8.069729982283098
],
[
4.628979324338257,
1.1971217725736438,
4.666919153229832
],
[
5.780646318610203,
3.7087600449656413,
5.794016029002808
],
[
3.0175568020931647,
3.7087600449656413,
4.666919152895667
],
[
3.2983996230569033,
3.8746674724972174,
7.9288341718621265
],
[
2.1560072571231363,
1.383255977126913,
6.810814055843411
],
[
4.8968506050321166,
1.3832559771269133,
7.928836456804664
],
[
5.382253587020474,
3.4531583416806804,
10.827695360001538
],
[
2.587011169153955,
1.6597768414443792,
1.665366460693224
]
] |
[
[
5.600747383700668,
0,
2.2846110639193022
],
[
2.334414381620791,
5.091058903018787,
2.2846110632419534
],
[
0,
0,
8.007451541619675
]
] |
[
56,
56,
56,
22,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.025522
| 2.7765
| 0.029937
| 160
| 160
|
[
"Ba",
"Mo",
"O",
"Ti"
] |
mp-1187860
|
mp-1187860
|
YMg2
|
# generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04236180
_cell_length_b 6.04236180
_cell_length_c 6.04236180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y2 Mg4'
_cell_volume 155.99302481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.62500000 0.12500000 0.62500000 1
Mg Mg3 1 0.62500000 0.62500000 0.62500000 1
Mg Mg4 1 0.12500000 0.62500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54519001
_cell_length_b 8.54519001
_cell_length_c 8.54519001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y8 Mg16'
_cell_volume 623.97210064
_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
Y Y0 1 0.25000000 0.25000000 0.75000000 1.0
Y Y1 1 0.50000000 0.00000000 0.00000000 1.0
Y Y2 1 0.25000000 0.75000000 0.25000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Y Y4 1 0.75000000 0.25000000 0.25000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.75000000 0.75000000 0.75000000 1.0
Y Y7 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.37500000 0.37500000 0.12500000 1.0
Mg Mg9 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg10 1 0.37500000 0.62500000 0.87500000 1.0
Mg Mg11 1 0.12500000 0.87500000 0.87500000 1.0
Mg Mg12 1 0.37500000 0.87500000 0.62500000 1.0
Mg Mg13 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg14 1 0.37500000 0.12500000 0.37500000 1.0
Mg Mg15 1 0.12500000 0.37500000 0.37500000 1.0
Mg Mg16 1 0.87500000 0.37500000 0.62500000 1.0
Mg Mg17 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg18 1 0.87500000 0.62500000 0.37500000 1.0
Mg Mg19 1 0.62500000 0.87500000 0.37500000 1.0
Mg Mg20 1 0.87500000 0.87500000 0.12500000 1.0
Mg Mg21 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg22 1 0.87500000 0.12500000 0.87500000 1.0
Mg Mg23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
5.232838817656667,
3.7001758128212257,
9.063542700000001
],
[
0,
0,
0
],
[
2.6164194088283326,
1.850087906410613,
4.53177135
],
[
5.232838817656666,
1.850087906410613,
6.042361800000001
],
[
2.616419408828334,
1.850087906410613,
7.55295225
],
[
3.4885592117711104,
4.316871781624762,
6.042361800000001
]
] |
[
[
5.232838817656667,
0,
3.021180900000001
],
[
1.7442796058855559,
4.9335677504283,
3.0211809000000005
],
[
0,
0,
6.042361799999999
]
] |
[
39,
39,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.088758
| 0
| 0.008652
| 227
| 227
|
[
"Mg",
"Y"
] |
mp-1205941
|
mp-1205941
|
LiTmGe
|
# generated using pymatgen
data_LiTmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98772307
_cell_length_b 6.98772307
_cell_length_c 4.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001011
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmGe
_chemical_formula_sum 'Li3 Tm3 Ge3'
_cell_volume 178.42772214
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23705500 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.23705500 0.50000000 1
Li Li2 1 0.76294500 0.76294500 0.50000000 1
Tm Tm3 1 0.57929400 0.00000000 0.00000000 1
Tm Tm4 1 0.00000000 0.57929400 0.00000000 1
Tm Tm5 1 0.42070600 0.42070600 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiTmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98772307
_cell_length_b 6.98772307
_cell_length_c 4.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmGe
_chemical_formula_sum 'Li3 Tm3 Ge3'
_cell_volume 178.42774042
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23705500 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.23705500 0.50000000 1.0
Li Li2 1 0.76294500 0.76294500 0.50000000 1.0
Tm Tm3 1 0.57929400 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.57929400 0.00000000 1.0
Tm Tm5 1 0.42070600 0.42070600 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.109747000000002,
4.61699605856492,
2.6656250035024422
],
[
2.109747,
1.5150082901358855e-16,
1.65647469235885
],
[
2.1097470000000005,
1.4345490181639664,
-0.8282370930492386
],
[
9.747234687361075e-16,
2.545921323050303,
1.4698889601786473
],
[
4.219494,
1.463626142536027e-16,
4.04794604811258
],
[
1.3421521373548624e-15,
3.505623753678584,
4.963750664520825
],
[
2.1097470000000014,
4.034363384485926,
7.118747015757483e-7
],
[
2.109747000000001,
2.017181692242963,
3.4938618909373518
],
[
0,
0,
0
]
] |
[
[
4.219494,
0,
2.583694910560731e-16
],
[
2.31687560609097e-15,
6.051545076728887,
-3.493860467187947
],
[
0,
0,
6.98772307
]
] |
[
3,
3,
3,
69,
69,
69,
32,
32,
32
] |
[
1,
1,
1
] | -0.704682
| 0
| 0
| 189
| 189
|
[
"Ge",
"Li",
"Tm"
] |
mp-1207205
|
mp-1207205
|
Pr(AlGe)2
|
# generated using pymatgen
data_Pr(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33071594
_cell_length_b 4.33071594
_cell_length_c 6.91518200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlGe)2
_chemical_formula_sum 'Pr1 Al2 Ge2'
_cell_volume 112.31910831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.36014000 1
Al Al2 1 0.33333300 0.66666700 0.63986000 1
Ge Ge3 1 0.66666700 0.33333300 0.73079300 1
Ge Ge4 1 0.33333300 0.66666700 0.26920700 1
|
# generated using pymatgen
data_Pr(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33071594
_cell_length_b 4.33071594
_cell_length_c 6.91518200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlGe)2
_chemical_formula_sum 'Pr1 Al2 Ge2'
_cell_volume 112.31910737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.36014000 1.0
Al Al2 1 0.33333333 0.66666667 0.63986000 1.0
Ge Ge3 1 0.66666667 0.33333333 0.73079300 1.0
Ge Ge4 1 0.33333333 0.66666667 0.26920700 1.0
|
[
[
0,
0,
0
],
[
-1.936625526715785e-15,
2.5003400016491626,
4.42474835452
],
[
2.165358001420198,
1.2501700008245809,
2.490433645480001
],
[
-1.936625526715785e-15,
2.5003400016491626,
1.8616154006740002
],
[
2.165358001420198,
1.2501700008245809,
5.053566599326001
]
] |
[
[
4.330716002840397,
0,
1.2267919984379424e-15
],
[
-2.1653580014202007,
3.7505100024737437,
2.6517987069687107e-16
],
[
0,
0,
6.915182
]
] |
[
59,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.44405
| 0
| 0
| 164
| 164
|
[
"Al",
"Ge",
"Pr"
] |
mp-30455
|
mp-30455
|
HoBiPt
|
# generated using pymatgen
data_HoBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75778071
_cell_length_b 4.75778071
_cell_length_c 4.75778071
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiPt
_chemical_formula_sum 'Ho1 Bi1 Pt1'
_cell_volume 76.15497228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HoBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72851801
_cell_length_b 6.72851801
_cell_length_c 6.72851801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiPt
_chemical_formula_sum 'Ho4 Bi4 Pt4'
_cell_volume 304.61989004
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.74690597366371,
1.9423558412594435,
4.757780709999999
],
[
0,
0,
0
],
[
4.120358960495564,
2.913533761889166,
7.136671064999999
]
] |
[
[
4.1203589604955635,
0,
2.3788903549999993
],
[
1.3734529868318555,
3.8847116825188888,
2.3788903549999993
],
[
0,
0,
4.75778071
]
] |
[
67,
83,
78
] |
[
1,
1,
1
] | -1.029591
| 0
| 0
| 216
| 216
|
[
"Ho",
"Bi",
"Pt"
] |
mp-866076
|
mp-866076
|
NdAu3
|
# generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49968360
_cell_length_b 6.49968360
_cell_length_c 4.86073300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999594
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu3
_chemical_formula_sum 'Nd2 Au6'
_cell_volume 177.83483961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
Au Au2 1 0.84404300 0.15595700 0.75000000 1
Au Au3 1 0.31191400 0.15595700 0.75000000 1
Au Au4 1 0.84404300 0.68808600 0.75000000 1
Au Au5 1 0.15595700 0.84404300 0.25000000 1
Au Au6 1 0.68808600 0.84404300 0.25000000 1
Au Au7 1 0.15595700 0.31191400 0.25000000 1
|
# generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49968360
_cell_length_b 6.49968360
_cell_length_c 4.86073300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu3
_chemical_formula_sum 'Nd2 Au6'
_cell_volume 177.83483227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
Au Au2 1 0.84404300 0.15595700 0.75000000 1.0
Au Au3 1 0.31191400 0.15595700 0.75000000 1.0
Au Au4 1 0.84404300 0.68808600 0.75000000 1.0
Au Au5 1 0.15595700 0.84404300 0.25000000 1.0
Au Au6 1 0.68808600 0.84404300 0.25000000 1.0
Au Au7 1 0.15595700 0.31191400 0.25000000 1.0
|
[
[
3.6455497500000007,
1.876297114815355,
3.2498416670449015
],
[
1.2151832500000013,
3.75259422963071,
-2.6591019960941454e-7
],
[
1.2151832500000004,
0.877865007405775,
1.5205066706019663
],
[
1.215183250000002,
3.873161329634515,
3.2498415255463726
],
[
1.2151832500000004,
0.877865007405775,
4.979176804986365
],
[
3.6455497500000016,
4.75102633704029,
1.7293347305327353
],
[
3.6455497500000007,
1.7557300148115507,
-1.244116705794909e-7
],
[
3.6455497500000016,
4.751026337040289,
-1.7293354038516633
]
] |
[
[
4.860733,
0,
2.9763405549799554e-16
],
[
2.155059721100704e-15,
5.628891344446065,
-3.249842198865299
],
[
0,
0,
6.4996836
]
] |
[
60,
60,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.650297
| 0
| 0.027958
| 194
| 194
|
[
"Au",
"Nd"
] |
mp-27449
|
mp-27449
|
GaTeCl
|
# generated using pymatgen
data_GaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16141600
_cell_length_b 5.98308800
_cell_length_c 15.90599800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTeCl
_chemical_formula_sum 'Ga4 Te4 Cl4'
_cell_volume 396.02941722
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.52838600 0.19113700 1
Ga Ga1 1 0.00000000 0.97161400 0.69113700 1
Ga Ga2 1 0.00000000 0.02838600 0.30886300 1
Ga Ga3 1 0.50000000 0.47161400 0.80886300 1
Te Te4 1 0.50000000 0.24669700 0.66419600 1
Te Te5 1 0.00000000 0.74669700 0.83580400 1
Te Te6 1 0.00000000 0.25330300 0.16419600 1
Te Te7 1 0.50000000 0.75330300 0.33580400 1
Cl Cl8 1 0.50000000 0.24078000 0.91650900 1
Cl Cl9 1 0.00000000 0.74078000 0.58349100 1
Cl Cl10 1 0.50000000 0.75922000 0.08349100 1
Cl Cl11 1 0.00000000 0.25922000 0.41650900 1
|
# generated using pymatgen
data_GaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16141600
_cell_length_b 5.98308800
_cell_length_c 15.90599800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTeCl
_chemical_formula_sum 'Ga4 Te4 Cl4'
_cell_volume 396.02941722
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.52838600 0.19113700 1.0
Ga Ga1 1 0.00000000 0.97161400 0.69113700 1.0
Ga Ga2 1 0.00000000 0.02838600 0.30886300 1.0
Ga Ga3 1 0.50000000 0.47161400 0.80886300 1.0
Te Te4 1 0.50000000 0.24669700 0.66419600 1.0
Te Te5 1 0.00000000 0.74669700 0.83580400 1.0
Te Te6 1 0.00000000 0.25330300 0.16419600 1.0
Te Te7 1 0.50000000 0.75330300 0.33580400 1.0
Cl Cl8 1 0.50000000 0.24078000 0.91650900 1.0
Cl Cl9 1 0.00000000 0.74078000 0.58349100 1.0
Cl Cl10 1 0.50000000 0.75922000 0.08349100 1.0
Cl Cl11 1 0.00000000 0.25922000 0.41650900 1.0
|
[
[
2.080708,
3.161379935968,
3.0402247397260003
],
[
-3.5595902664267666e-16,
5.8132520640320005,
10.993223739726
],
[
-1.0399451768170302e-17,
0.169835935968,
4.912774260274
],
[
2.080708,
2.8217080640320003,
12.865773260274
],
[
2.080708,
1.4760098603360001,
10.564700247608
],
[
-2.7355877675394424e-16,
4.467553860336,
13.294296752392
],
[
-9.279970165690278e-17,
1.515534139664,
2.6117012476080004
],
[
2.0807079999999996,
4.507078139664,
5.341297752392
],
[
2.080708,
1.44060792864,
14.577990320982002
],
[
-2.7139103363718724e-16,
4.432151928640001,
9.281006679018
],
[
2.0807079999999996,
4.54248007136,
1.3280076790180004
],
[
-9.496744477365975e-17,
1.5509360713600002,
6.624991320982001
]
] |
[
[
4.161416,
0,
2.548132392160291e-16
],
[
-3.66358478410847e-16,
5.983088,
3.66358478410847e-16
],
[
0,
0,
15.905998
]
] |
[
31,
31,
31,
31,
52,
52,
52,
52,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.064969
| 2.1714
| 0
| 58
| 58
|
[
"Cl",
"Ga",
"Te"
] |
mp-14625
|
mp-14625
|
NdCoGe3
|
# generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82596401
_cell_length_b 5.82596401
_cell_length_c 5.82596401
_cell_angle_alpha 136.41700280
_cell_angle_beta 136.41700280
_cell_angle_gamma 63.33629705
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe3
_chemical_formula_sum 'Nd1 Co1 Ge3'
_cell_volume 92.77518670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66499200 0.66499200 0.00000000 1
Co Co1 1 0.99829500 0.99829500 0.00000000 1
Ge Ge2 1 0.40602100 0.90602100 0.50000000 1
Ge Ge3 1 0.22907100 0.22907100 0.00000000 1
Ge Ge4 1 0.90602100 0.40602100 0.50000000 1
|
# generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32554600
_cell_length_b 4.32554600
_cell_length_c 9.91699199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe3
_chemical_formula_sum 'Nd2 Co2 Ge6'
_cell_volume 185.55037311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16499200 1.0
Nd Nd1 1 0.00000000 0.00000000 0.66499200 1.0
Co Co2 1 0.50000000 0.50000000 0.49829500 1.0
Co Co3 1 0.00000000 0.00000000 0.99829500 1.0
Ge Ge4 1 0.00000000 0.50000000 0.40602100 1.0
Ge Ge5 1 0.00000000 0.00000000 0.22907100 1.0
Ge Ge6 1 0.50000000 0.00000000 0.40602100 1.0
Ge Ge7 1 0.50000000 0.00000000 0.90602100 1.0
Ge Ge8 1 0.50000000 0.50000000 0.72907100 1.0
Ge Ge9 1 0.00000000 0.50000000 0.90602100 1.0
|
[
[
2.2439886053456344,
2.636564970659787,
-0.2131771205084239
],
[
3.368706096875632,
3.958047055280083,
2.600027712975603
],
[
1.0491079877456546,
3.59219844942819,
2.624086212356338
],
[
0.7729908236717581,
0.9082223160489271,
1.9334468768988566
],
[
3.3783246696921734,
1.6097949237769134,
2.624086212461382
]
] |
[
[
4.0164464571510585,
0,
-1.6057727222617406
],
[
-0.6419869067419798,
3.964807051302553,
-1.6057727224718281
],
[
0,
0,
5.82596401
]
] |
[
60,
27,
32,
32,
32
] |
[
1,
1,
1
] | -0.567256
| 0
| 0
| 107
| 107
|
[
"Nd",
"Co",
"Ge"
] |
mp-1185912
|
mp-1185912
|
MgIn2
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09242009
_cell_length_b 6.09242009
_cell_length_c 8.10995710
_cell_angle_alpha 69.58633175
_cell_angle_beta 69.58633175
_cell_angle_gamma 32.75718622
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 151.73214824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02694600 0.02694600 0.69923000 1
Mg Mg1 1 0.97305400 0.97305400 0.30077000 1
In In2 1 0.31265500 0.31265500 0.63300200 1
In In3 1 0.64061600 0.64061600 0.96711000 1
In In4 1 0.35938400 0.35938400 0.03289000 1
In In5 1 0.68734500 0.68734500 0.36699800 1
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69037201
_cell_length_b 3.43591800
_cell_length_c 8.10995710
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.31829175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg4 In8'
_cell_volume 303.46429702
_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 0.47305400 0.50000000 0.69923000 1.0
Mg Mg1 1 0.02694600 0.00000000 0.30077000 1.0
Mg Mg2 1 0.97305400 0.00000000 0.69923000 1.0
Mg Mg3 1 0.52694600 0.50000000 0.30077000 1.0
In In4 1 0.18734500 0.50000000 0.63300200 1.0
In In5 1 0.35938400 0.00000000 0.96711000 1.0
In In6 1 0.14061600 0.50000000 0.03289000 1.0
In In7 1 0.31265500 0.00000000 0.36699800 1.0
In In8 1 0.68734500 0.00000000 0.63300200 1.0
In In9 1 0.85938400 0.50000000 0.96711000 1.0
In In10 1 0.64061600 0.00000000 0.03289000 1.0
In In11 1 0.81265500 0.50000000 0.36699800 1.0
|
[
[
1.7179590013041197,
5.151776033035161,
3.6602368023932175
],
[
-8.353649795694334e-16,
0.2934543561330525,
2.324710784274497
],
[
1.7179590013041202,
2.040273374517438,
4.337399249663725
],
[
-1.707879865039148e-15,
3.9138573563616608,
6.315831773102179
],
[
1.7179590013041204,
1.5313730328065562,
-0.3308841864344658
],
[
-7.876109374362261e-16,
3.4049570146507766,
1.6475483370039876
]
] |
[
[
3.435918002608242,
0,
2.1038929920134754e-16
],
[
-1.7179590013041224,
5.445230389168215,
-2.1250095133322873
],
[
0,
0,
8.1099571
]
] |
[
12,
12,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.023971
| 0
| 0.039236
| 12
| 12
|
[
"In",
"Mg"
] |
mp-977359
|
mp-977359
|
CaSnAu2
|
# generated using pymatgen
data_CaSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02134344
_cell_length_b 5.02134344
_cell_length_c 5.02134344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnAu2
_chemical_formula_sum 'Ca1 Sn1 Au2'
_cell_volume 89.52509334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10125199
_cell_length_b 7.10125199
_cell_length_c 7.10125199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnAu2
_chemical_formula_sum 'Ca4 Sn4 Au8'
_cell_volume 358.10037247
_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
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.899073986777561,
2.0499548752119323,
5.02134344
],
[
0,
0,
0
],
[
1.44953699338878,
1.0249774376059664,
2.5106717200000004
],
[
4.348610980166341,
3.074932312817899,
7.532015159999999
]
] |
[
[
4.348610980166341,
0,
2.51067172
],
[
1.4495369933887794,
4.0999097504238655,
2.51067172
],
[
0,
0,
5.021343439999999
]
] |
[
20,
50,
79,
79
] |
[
1,
1,
1
] | -0.592416
| 0
| 0
| 225
| 225
|
[
"Au",
"Ca",
"Sn"
] |
mp-768907
|
mp-768907
|
Sr3TeO6
|
# generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06038112
_cell_length_b 6.06038112
_cell_length_c 6.06038108
_cell_angle_alpha 59.59511291
_cell_angle_beta 59.59511291
_cell_angle_gamma 59.59510587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TeO6
_chemical_formula_sum 'Sr3 Te1 O6'
_cell_volume 155.94430453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35339800 0.35339800 0.35339800 1
Sr Sr1 1 0.61855500 0.61855500 0.61855500 1
Sr Sr2 1 0.11830800 0.11830800 0.11830800 1
Te Te3 1 0.84748500 0.84748500 0.84748500 1
O O4 1 0.15263700 0.61942600 0.98499700 1
O O5 1 0.05138200 0.71560400 0.53820700 1
O O6 1 0.53820700 0.05138200 0.71560400 1
O O7 1 0.61942600 0.98499700 0.15263700 1
O O8 1 0.98499700 0.15263700 0.61942600 1
O O9 1 0.71560400 0.53820700 0.05138200 1
|
# generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02325431
_cell_length_b 6.02325431
_cell_length_c 14.89010380
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TeO6
_chemical_formula_sum 'Sr9 Te3 O18'
_cell_volume 467.83289723
_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
Sr Sr0 1 0.33333333 0.66666667 0.31326867 1.0
Sr Sr1 1 0.33333333 0.66666667 0.04811167 1.0
Sr Sr2 1 0.66666667 0.33333333 0.21502533 1.0
Sr Sr3 1 0.00000000 0.00000000 0.64660200 1.0
Sr Sr4 1 0.00000000 0.00000000 0.38144500 1.0
Sr Sr5 1 0.33333333 0.66666667 0.54835867 1.0
Sr Sr6 1 0.66666667 0.33333333 0.97993533 1.0
Sr Sr7 1 0.66666667 0.33333333 0.71477833 1.0
Sr Sr8 1 0.00000000 0.00000000 0.88169200 1.0
Te Te9 1 0.00000000 0.00000000 0.15251500 1.0
Te Te10 1 0.66666667 0.33333333 0.48584833 1.0
Te Te11 1 0.33333333 0.66666667 0.81918167 1.0
O O12 1 0.29959400 0.06597700 0.08098000 1.0
O O13 1 0.05279367 0.76980933 0.23160233 1.0
O O14 1 0.71701567 0.94720633 0.23160233 1.0
O O15 1 0.93402300 0.23361700 0.08098000 1.0
O O16 1 0.76638300 0.70040600 0.08098000 1.0
O O17 1 0.23019067 0.28298433 0.23160233 1.0
O O18 1 0.96626067 0.39931033 0.41431333 1.0
O O19 1 0.71946033 0.10314267 0.56493567 1.0
O O20 1 0.38368233 0.28053967 0.56493567 1.0
O O21 1 0.60068967 0.56695033 0.41431333 1.0
O O22 1 0.43304967 0.03373933 0.41431333 1.0
O O23 1 0.89685733 0.61631767 0.56493567 1.0
O O24 1 0.63292733 0.73264367 0.74764667 1.0
O O25 1 0.38612700 0.43647600 0.89826900 1.0
O O26 1 0.05034900 0.61387300 0.89826900 1.0
O O27 1 0.26735633 0.90028367 0.74764667 1.0
O O28 1 0.09971633 0.36707267 0.74764667 1.0
O O29 1 0.56352400 0.94965100 0.89826900 1.0
|
[
[
2.46789517030974,
1.7397605698720524,
7.811148573573891
],
[
4.319574239443747,
3.0451151373160212,
4.577615249287993
],
[
0.8261839110832677,
0.5824243303596022,
4.6176401358438355
],
[
5.9182681803800525,
4.172126006819552,
7.8462435792992276
],
[
3.5057740808220856,
0.751424269813526,
3.7832307851326568
],
[
3.830639450445275,
0.25295100029192513,
6.5065206390909935
],
[
1.2138919979010971,
2.6495659766867035,
5.975539882934468
],
[
6.236459764473875,
3.0494030264844905,
6.274632230447101
],
[
2.5278975305025213,
4.849090662771893,
4.8774497742299765
],
[
4.0700631476108216,
3.5228824804971164,
7.963674405027853
]
] |
[
[
5.2268999560245195,
0,
2.993177766008029
],
[
1.7564309352361547,
4.922949676772511,
2.993177766008029
],
[
0,
0,
6.06038108
]
] |
[
38,
38,
38,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.727323
| 3.077
| 0.02214
| 146
| 146
|
[
"O",
"Sr",
"Te"
] |
mp-5386
|
mp-5386
|
Er(SiRh)2
|
# generated using pymatgen
data_Er(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74210168
_cell_length_b 5.74210168
_cell_length_c 5.74210168
_cell_angle_alpha 138.62799893
_cell_angle_beta 138.62799893
_cell_angle_gamma 59.94253766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(SiRh)2
_chemical_formula_sum 'Er1 Si2 Rh2'
_cell_volume 81.86232781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62097400 0.62097400 0.00000000 1
Si Si2 1 0.37902600 0.37902600 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Er(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05675200
_cell_length_b 4.05675200
_cell_length_c 9.94849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(SiRh)2
_chemical_formula_sum 'Er2 Si4 Rh4'
_cell_volume 163.72465555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87902600 1.0
Si Si3 1 0.00000000 0.00000000 0.62097400 1.0
Si Si4 1 0.00000000 0.00000000 0.37902600 1.0
Si Si5 1 0.50000000 0.50000000 0.12097400 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.020722010181746,
2.3326537499235975,
-0.39046184413543883
],
[
1.233394925763633,
1.4237897564447808,
3.266498501432267
],
[
2.7111365831277574,
0.9391108765920944,
1.4380183287459558
],
[
0.5429803528176214,
2.8173326297762835,
1.4380183285508725
]
] |
[
[
3.7952146982828254,
0,
-1.433032511156502
],
[
-0.5410977623374468,
3.7564435063683788,
-1.4330325115466689
],
[
0,
0,
5.742101679999999
]
] |
[
68,
14,
14,
45,
45
] |
[
1,
1,
1
] | -1.114517
| 0
| 0
| 139
| 139
|
[
"Er",
"Si",
"Rh"
] |
mp-646392
|
mp-646392
|
Dy3Co
|
# generated using pymatgen
data_Dy3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22285200
_cell_length_b 6.90262200
_cell_length_c 9.38809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Co
_chemical_formula_sum 'Dy12 Co4'
_cell_volume 403.25631566
_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 0.13918900 0.45560700 0.75000000 1
Dy Dy1 1 0.67562800 0.32301100 0.93281200 1
Dy Dy2 1 0.36081100 0.95560700 0.75000000 1
Dy Dy3 1 0.86081100 0.54439300 0.25000000 1
Dy Dy4 1 0.63918900 0.04439300 0.25000000 1
Dy Dy5 1 0.17562800 0.17698900 0.43281200 1
Dy Dy6 1 0.82437200 0.82301100 0.56718800 1
Dy Dy7 1 0.17562800 0.17698900 0.06718800 1
Dy Dy8 1 0.82437200 0.82301100 0.93281200 1
Dy Dy9 1 0.67562800 0.32301100 0.56718800 1
Dy Dy10 1 0.32437200 0.67698900 0.06718800 1
Dy Dy11 1 0.32437200 0.67698900 0.43281200 1
Co Co12 1 0.54713300 0.60856900 0.75000000 1
Co Co13 1 0.95286700 0.10856900 0.75000000 1
Co Co14 1 0.04713300 0.89143100 0.25000000 1
Co Co15 1 0.45286700 0.39143100 0.25000000 1
|
# generated using pymatgen
data_Dy3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22285200
_cell_length_b 6.90262200
_cell_length_c 9.38809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Co
_chemical_formula_sum 'Dy12 Co4'
_cell_volume 403.25631566
_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 0.13918900 0.45560700 0.75000000 1.0
Dy Dy1 1 0.67562800 0.32301100 0.93281200 1.0
Dy Dy2 1 0.36081100 0.95560700 0.75000000 1.0
Dy Dy3 1 0.86081100 0.54439300 0.25000000 1.0
Dy Dy4 1 0.63918900 0.04439300 0.25000000 1.0
Dy Dy5 1 0.17562800 0.17698900 0.43281200 1.0
Dy Dy6 1 0.82437200 0.82301100 0.56718800 1.0
Dy Dy7 1 0.17562800 0.17698900 0.06718800 1.0
Dy Dy8 1 0.82437200 0.82301100 0.93281200 1.0
Dy Dy9 1 0.67562800 0.32301100 0.56718800 1.0
Dy Dy10 1 0.32437200 0.67698900 0.06718800 1.0
Dy Dy11 1 0.32437200 0.67698900 0.43281200 1.0
Co Co12 1 0.54713300 0.60856900 0.75000000 1.0
Co Co13 1 0.95286700 0.10856900 0.75000000 1.0
Co Co14 1 0.04713300 0.89143100 0.25000000 1.0
Co Co15 1 0.45286700 0.39143100 0.25000000 1.0
|
[
[
0.8661525470279998,
3.144882901554,
7.0410734999999995
],
[
4.2043330510559995,
2.229622834842,
8.757330471576
],
[
2.2452734529719995,
6.596193901554,
7.0410735
],
[
5.356699452971999,
3.757739098446,
2.3470245000000003
],
[
3.9775785470279996,
0.306428098446,
2.3470245000000003
],
[
1.092907051056,
1.221688165158,
4.0632814715759995
],
[
5.129944948944,
5.680933834842,
5.324816528424001
],
[
1.092907051056,
1.221688165158,
0.6307675284240001
],
[
5.129944948944,
5.680933834842,
8.757330471576
],
[
4.2043330510559995,
2.229622834842,
5.324816528424
],
[
2.018518948943999,
4.672999165158,
0.6307675284240003
],
[
2.018518948943999,
4.672999165158,
4.0632814715759995
],
[
3.404727683315999,
4.200721767918,
7.0410735
],
[
5.929550316684,
0.749410767918,
7.0410734999999995
],
[
0.2933016833159996,
6.153211232082,
2.3470245000000003
],
[
2.818124316684,
2.701900232082,
2.3470245000000003
]
] |
[
[
6.222852,
0,
3.810397891683852e-16
],
[
-4.226636969012051e-16,
6.902622,
4.226636969012051e-16
],
[
0,
0,
9.388098
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.157444
| 0
| 0
| 62
| 62
|
[
"Co",
"Dy"
] |
mp-1305082
|
mp-1305082
|
LaFeWO6
|
# generated using pymatgen
data_LaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52297761
_cell_length_b 7.82525748
_cell_length_c 5.57537300
_cell_angle_alpha 90.00088161
_cell_angle_beta 90.00130078
_cell_angle_gamma 89.99175607
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeWO6
_chemical_formula_sum 'La2 Fe2 W2 O12'
_cell_volume 240.96049255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99160200 0.24797000 0.03497500 1
La La1 1 0.49143600 0.74805300 0.46509000 1
Fe Fe2 1 0.49660700 0.49911900 0.99524400 1
Fe Fe3 1 0.99654200 0.99929300 0.50463900 1
W W4 1 0.99831600 0.49873200 0.50837500 1
W W5 1 0.49835200 0.99868700 0.99162200 1
O O6 1 0.54996900 0.75521500 0.01022000 1
O O7 1 0.05001800 0.25520600 0.48975200 1
O O8 1 0.23536900 0.97366100 0.22280700 1
O O9 1 0.73537500 0.47362900 0.27721900 1
O O10 1 0.22593500 0.52937100 0.23931600 1
O O11 1 0.72593600 0.02939000 0.26069200 1
O O12 1 0.92675800 0.74483300 0.50972700 1
O O13 1 0.42678000 0.24484000 0.99028700 1
O O14 1 0.27618500 0.53673600 0.71467700 1
O O15 1 0.77615900 0.03675200 0.78533700 1
O O16 1 0.28891500 0.96447700 0.71828700 1
O O17 1 0.78895100 0.46441400 0.78173500 1
|
# generated using pymatgen
data_LaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52297761
_cell_length_b 5.57537300
_cell_length_c 9.57864151
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.21951070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeWO6
_chemical_formula_sum 'La2 Fe2 W2 O12'
_cell_volume 240.96049243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74363200 0.21505750 0.75203000 1.0
La La1 1 0.74363200 0.78494250 0.25203000 1.0
Fe Fe2 1 0.99748800 0.25478850 0.50088100 1.0
Fe Fe3 1 0.99748800 0.74521150 0.00088100 1.0
W W4 1 0.49958400 0.74165750 0.50126800 1.0
W W5 1 0.49958400 0.25834250 0.00126800 1.0
O O6 1 0.79475400 0.23981250 0.24478500 1.0
O O7 1 0.79475400 0.76018750 0.74478500 1.0
O O8 1 0.26170800 0.02722550 0.02633900 1.0
O O9 1 0.26170800 0.97277450 0.52633900 1.0
O O10 1 0.69656400 0.01071650 0.47062900 1.0
O O11 1 0.69656400 0.98928350 0.97062900 1.0
O O12 1 0.18192500 0.74030550 0.25516700 1.0
O O13 1 0.18192500 0.25969450 0.75516700 1.0
O O14 1 0.73944900 0.53535550 0.46326400 1.0
O O15 1 0.73944900 0.46464450 0.96326400 1.0
O O16 1 0.32443800 0.53174550 0.03552300 1.0
O O17 1 0.32443800 0.46825450 0.53552300 1.0
|
[
[
0.04625982733199146,
5.380374327301762,
5.8847522684894304
],
[
2.808719855422237,
2.9823227703085267,
1.971908396131503
],
[
2.7802276373098613,
0.026516473978028022,
3.9199224134202573
],
[
0.01903576113204034,
2.761822343614444,
0.0054927088426310515
],
[
0.009238471799259965,
2.7409927500942763,
3.9225103290553114
],
[
2.770589583062615,
0.04671047497643496,
0.01067248723341326
],
[
2.485385839810442,
5.518392685864862,
1.9157783653405818
],
[
5.246664682177531,
2.8448229214342318,
5.828915965215392
],
[
4.222941483953274,
4.333140866359565,
0.20665040943426377
],
[
1.4614264563145274,
4.029773670797643,
4.119136887530207
],
[
4.2750473436442835,
4.2410970335371765,
3.6833429683860963
],
[
1.5135557496999175,
4.121917860333993,
7.595427528223304
],
[
0.40445187064023896,
2.7334548458011105,
1.9967636187060476
],
[
3.165879963509826,
0.05415359792863529,
5.909776124107497
],
[
3.9975778855650272,
1.590782149880802,
3.625710795438448
],
[
1.2362416496321773,
1.1968262938489453,
7.537823080492148
],
[
3.92727083821628,
1.5706550533583703,
0.2785175292758947
],
[
1.165591264890112,
1.2169087873873936,
4.191247341696338
]
] |
[
[
5.522977552830207,
0,
0.0007946665712251508
],
[
-0.0001265647591265561,
5.575372997903435,
-0.00008578824883740816
],
[
0,
0,
7.825257479999999
]
] |
[
57,
57,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.532647
| 1.7717
| 0.078638
| 7
| 7
|
[
"Fe",
"La",
"O",
"W"
] |
mp-1080067
|
mp-1080067
|
ErCoGe2
|
# generated using pymatgen
data_ErCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48479016
_cell_length_b 8.48479016
_cell_length_c 4.16261400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.02649429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoGe2
_chemical_formula_sum 'Er2 Co2 Ge4'
_cell_volume 140.56582297
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89164300 0.10835700 0.25000000 1
Er Er1 1 0.10835700 0.89164300 0.75000000 1
Co Co2 1 0.68114000 0.31886000 0.25000000 1
Co Co3 1 0.31886000 0.68114000 0.75000000 1
Ge Ge4 1 0.54461000 0.45539000 0.25000000 1
Ge Ge5 1 0.45539000 0.54461000 0.75000000 1
Ge Ge6 1 0.25141700 0.74858300 0.25000000 1
Ge Ge7 1 0.74858300 0.25141700 0.75000000 1
|
# generated using pymatgen
data_ErCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10150600
_cell_length_b 16.46646000
_cell_length_c 4.16261400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoGe2
_chemical_formula_sum 'Er4 Co4 Ge8'
_cell_volume 281.13164578
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.60835700 0.25000000 1.0
Er Er1 1 0.00000000 0.89164300 0.75000000 1.0
Er Er2 1 0.00000000 0.10835700 0.25000000 1.0
Er Er3 1 0.50000000 0.39164300 0.75000000 1.0
Co Co4 1 0.50000000 0.81886000 0.25000000 1.0
Co Co5 1 0.00000000 0.68114000 0.75000000 1.0
Co Co6 1 0.00000000 0.31886000 0.25000000 1.0
Co Co7 1 0.50000000 0.18114000 0.75000000 1.0
Ge Ge8 1 0.50000000 0.95539000 0.25000000 1.0
Ge Ge9 1 0.00000000 0.54461000 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74858300 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75141700 0.75000000 1.0
Ge Ge12 1 0.00000000 0.45539000 0.25000000 1.0
Ge Ge13 1 0.50000000 0.04461000 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24858300 0.25000000 1.0
Ge Ge15 1 0.00000000 0.25141700 0.75000000 1.0
|
[
[
3.548652694148971,
1.0406535,
5.76211028100001
],
[
0.4312503546597691,
3.1219604999999997,
1.7313559250568205
],
[
2.710871162665584,
1.0406535,
2.3986393811759483
],
[
1.2690318861431549,
3.1219604999999997,
5.094826824880881
],
[
2.1674949994117276,
1.0406535,
0.2171280395182103
],
[
1.812408049397012,
3.1219604999999997,
7.276338166538618
],
[
1.000615284822347,
1.0406535,
4.01720528078491
],
[
2.9792877639863926,
3.1219604999999997,
3.4762609252719194
]
] |
[
[
3.979903048808739,
0,
-0.9913239539431704
],
[
6.693993855261061e-16,
4.162614,
2.54886595559298e-16
],
[
0,
0,
8.48479016
]
] |
[
68,
68,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.603756
| 0
| 0.016551
| 63
| 63
|
[
"Co",
"Er",
"Ge"
] |
mp-4660
|
mp-4660
|
Tm(FeGe)2
|
# generated using pymatgen
data_Tm(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80439263
_cell_length_b 5.80439263
_cell_length_c 5.80439263
_cell_angle_alpha 140.23614353
_cell_angle_beta 140.23614353
_cell_angle_gamma 57.49492337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(FeGe)2
_chemical_formula_sum 'Tm1 Fe2 Ge2'
_cell_volume 79.31857167
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 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 0.62560700 0.62560700 0.00000000 1
Ge Ge4 1 0.37439300 0.37439300 0.00000000 1
|
# generated using pymatgen
data_Tm(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94795000
_cell_length_b 3.94795000
_cell_length_c 10.17798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(FeGe)2
_chemical_formula_sum 'Tm2 Fe4 Ge4'
_cell_volume 158.63714320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 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 0.87439300 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62560700 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37439300 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12560700 1.0
|
[
[
0,
0,
0
],
[
2.66308899781207,
0.9201867027254603,
1.5595658119566458
],
[
0.5639986412107415,
2.7605601081763815,
1.559565811957358
],
[
2.018888616586144,
2.302700970127869,
-0.22177339208162106
],
[
1.2081990224366674,
1.378045840773973,
3.3409050159956255
]
] |
[
[
3.7126341761127337,
0,
-1.34263050304371
],
[
-0.48554653708992246,
3.680746810901842,
-1.3426305030422854
],
[
0,
0,
5.80439263
]
] |
[
69,
26,
26,
32,
32
] |
[
1,
1,
1
] | -0.440783
| 0
| 0
| 139
| 139
|
[
"Fe",
"Ge",
"Tm"
] |
mp-1183808
|
mp-1183808
|
DyLuIr2
|
# generated using pymatgen
data_DyLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79759082
_cell_length_b 4.79759082
_cell_length_c 4.79759082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuIr2
_chemical_formula_sum 'Dy1 Lu1 Ir2'
_cell_volume 78.08266288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78481800
_cell_length_b 6.78481800
_cell_length_c 6.78481800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuIr2
_chemical_formula_sum 'Dy4 Lu4 Ir8'
_cell_volume 312.33065212
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7698903513886766,
1.9586082506101223,
4.797590819999999
],
[
0,
0,
0
],
[
4.154835527083015,
2.937912375915184,
7.19638623
],
[
1.3849451756943378,
0.9793041253050601,
2.398795409999999
]
] |
[
[
4.154835527083016,
0,
2.3987954100000004
],
[
1.3849451756943378,
3.9172165012202456,
2.3987954100000004
],
[
0,
0,
4.797590819999999
]
] |
[
66,
71,
77,
77
] |
[
1,
1,
1
] | -0.905762
| 0
| 0.010368
| 225
| 225
|
[
"Dy",
"Ir",
"Lu"
] |
mp-553946
|
mp-553946
|
CoAsS
|
# generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49466300
_cell_length_b 4.59551500
_cell_length_c 5.57301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co2 As2 S2'
_cell_volume 89.50134174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.73646800 0.49712200 1
Co Co1 1 0.00000000 0.26353200 0.99712200 1
As As2 1 0.00000000 0.03927000 0.37179800 1
As As3 1 0.50000000 0.96073000 0.87179800 1
S S4 1 0.50000000 0.54825900 0.12493000 1
S S5 1 0.00000000 0.45174100 0.62493000 1
|
# generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49466300
_cell_length_b 4.59551500
_cell_length_c 5.57301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co2 As2 S2'
_cell_volume 89.50134174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.73646800 0.49712200 1.0
Co Co1 1 0.00000000 0.26353200 0.99712200 1.0
As As2 1 0.00000000 0.03927000 0.37179800 1.0
As As3 1 0.50000000 0.96073000 0.87179800 1.0
S S4 1 0.50000000 0.54825900 0.12493000 1.0
S S5 1 0.00000000 0.45174100 0.62493000 1.0
|
[
[
1.7473314999999998,
3.38444974102,
2.7704673685860004
],
[
-7.415635964842086e-17,
1.21106525898,
5.556973868586001
],
[
-1.1050347750533093e-17,
0.18046587405,
2.072035087374
],
[
1.7473314999999998,
4.4150491259499995,
4.858541587374001
],
[
1.7473314999999998,
2.519532458385,
0.6962365140900003
],
[
-1.2711726873372982e-16,
2.0759825416149997,
3.4827430140900004
]
] |
[
[
3.494663,
0,
2.1398639285243434e-16
],
[
-2.813941367591824e-16,
4.595515,
2.813941367591824e-16
],
[
0,
0,
5.573013
]
] |
[
27,
27,
33,
33,
16,
16
] |
[
1,
1,
1
] | -0.616865
| 0
| 0
| 31
| 31
|
[
"Co",
"As",
"S"
] |
mp-1028764
|
mp-1028764
|
WSeS
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998366
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 337.87003310
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.09391700 1
W W1 1 0.00000000 0.00000000 0.46965800 1
W W2 1 0.33333300 0.66666700 0.28179900 1
W W3 1 0.33333300 0.66666700 0.65754800 1
Se Se4 1 0.00000000 0.00000000 0.32814100 1
Se Se5 1 0.00000000 0.00000000 0.70393100 1
Se Se6 1 0.00000000 0.00000000 0.23543300 1
Se Se7 1 0.00000000 0.00000000 0.61117900 1
S S8 1 0.33333300 0.66666700 0.05182700 1
S S9 1 0.33333300 0.66666700 0.42758400 1
S S10 1 0.33333300 0.66666700 0.13600400 1
S S11 1 0.33333300 0.66666700 0.51172800 1
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 337.86997823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.09391700 1.0
W W1 1 0.00000000 0.00000000 0.46965800 1.0
W W2 1 0.33333333 0.66666667 0.28179900 1.0
W W3 1 0.33333333 0.66666667 0.65754800 1.0
Se Se4 1 0.00000000 0.00000000 0.32814100 1.0
Se Se5 1 0.00000000 0.00000000 0.70393100 1.0
Se Se6 1 0.00000000 0.00000000 0.23543300 1.0
Se Se7 1 0.00000000 0.00000000 0.61117900 1.0
S S8 1 0.33333333 0.66666667 0.05182700 1.0
S S9 1 0.33333333 0.66666667 0.42758400 1.0
S S10 1 0.33333333 0.66666667 0.13600400 1.0
S S11 1 0.33333333 0.66666667 0.51172800 1.0
|
[
[
0,
0,
33.391373922935
],
[
0,
0,
19.544399386190005
],
[
1.6268460017967052,
0.9392596677641338,
26.467462851445003
],
[
1.6268460017967052,
0.9392596677641338,
12.62019349514
],
[
0,
0,
24.759646845255002
],
[
0,
0,
10.910866538705001
],
[
0,
0,
28.176163316315
],
[
0,
0,
14.329004517345004
],
[
1.6268460017967052,
0.9392596677641338,
34.942493332985
],
[
1.6268460017967052,
0.9392596677641338,
21.094929157120003
],
[
1.6268460017967052,
0.9392596677641338,
31.840365070220003
],
[
1.6268460017967052,
0.9392596677641338,
17.994017025040005
]
] |
[
[
3.253692003593409,
0,
9.216959303662325e-16
],
[
-1.6268460017967041,
2.8177790032924017,
1.9923112567469555e-16
],
[
0,
0,
36.852445
]
] |
[
74,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.99841
| 0.797
| 0.014682
| 156
| 156
|
[
"S",
"Se",
"W"
] |
mp-1187502
|
mp-1187502
|
Tl3Bi
|
# generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03768500
_cell_length_b 5.03768500
_cell_length_c 5.03768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Bi
_chemical_formula_sum 'Tl3 Bi1'
_cell_volume 127.84773091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03768500
_cell_length_b 5.03768500
_cell_length_c 5.03768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Bi
_chemical_formula_sum 'Tl3 Bi1'
_cell_volume 127.84773091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5423462025906584e-16,
2.5188425,
2.5188425
],
[
2.5188425,
0,
2.5188425
],
[
2.5188425,
2.5188425,
3.084692405181317e-16
],
[
0,
0,
0
]
] |
[
[
5.037685,
0,
3.084692405181317e-16
],
[
-3.084692405181317e-16,
5.037685,
3.084692405181317e-16
],
[
0,
0,
5.037685
]
] |
[
81,
81,
81,
83
] |
[
1,
1,
1
] | -0.035142
| 0
| 0.000764
| 221
| 221
|
[
"Bi",
"Tl"
] |
mp-492
|
mp-492
|
TiN
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00770274
_cell_length_b 3.00770274
_cell_length_c 3.00770274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti1 N1'
_cell_volume 19.23932073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25353401
_cell_length_b 4.25353401
_cell_length_c 4.25353401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.95728326
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.736497986581375,
1.2278895018284768,
3.007702740000001
],
[
0,
0,
0
]
] |
[
[
2.604746979872062,
0,
1.5038513700000005
],
[
0.8682489932906875,
2.455779003656953,
1.5038513700000002
],
[
0,
0,
3.0077027399999996
]
] |
[
22,
7
] |
[
1,
1,
1
] | -1.897004
| 0
| 0
| 225
| 225
|
[
"Ti",
"N"
] |
mp-1224480
|
mp-1224480
|
Hf3ScGa12
|
# generated using pymatgen
data_Hf3ScGa12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97798600
_cell_length_b 3.97798600
_cell_length_c 17.60720700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3ScGa12
_chemical_formula_sum 'Hf3 Sc1 Ga12'
_cell_volume 278.62300430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.88133600 1
Hf Hf1 1 0.00000000 0.00000000 0.11760700 1
Hf Hf2 1 0.50000000 0.50000000 0.61981800 1
Sc Sc3 1 0.50000000 0.50000000 0.38093300 1
Ga Ga4 1 0.50000000 0.00000000 0.00003400 1
Ga Ga5 1 0.00000000 0.50000000 0.49994700 1
Ga Ga6 1 0.50000000 0.00000000 0.49994700 1
Ga Ga7 1 0.00000000 0.50000000 0.00003400 1
Ga Ga8 1 0.50000000 0.50000000 0.12666000 1
Ga Ga9 1 0.00000000 0.00000000 0.62317000 1
Ga Ga10 1 0.00000000 0.00000000 0.37590300 1
Ga Ga11 1 0.50000000 0.50000000 0.87531500 1
Ga Ga12 1 0.00000000 0.50000000 0.24969400 1
Ga Ga13 1 0.50000000 0.00000000 0.74995400 1
Ga Ga14 1 0.50000000 0.00000000 0.24969400 1
Ga Ga15 1 0.00000000 0.50000000 0.74995400 1
|
# generated using pymatgen
data_Hf3ScGa12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97798600
_cell_length_b 3.97798600
_cell_length_c 17.60720700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3ScGa12
_chemical_formula_sum 'Hf3 Sc1 Ga12'
_cell_volume 278.62300430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.88133600 1.0
Hf Hf1 1 0.00000000 0.00000000 0.11760700 1.0
Hf Hf2 1 0.50000000 0.50000000 0.61981800 1.0
Sc Sc3 1 0.50000000 0.50000000 0.38093300 1.0
Ga Ga4 1 0.50000000 0.00000000 0.00003400 1.0
Ga Ga5 1 0.00000000 0.50000000 0.49994700 1.0
Ga Ga6 1 0.50000000 0.00000000 0.49994700 1.0
Ga Ga7 1 0.00000000 0.50000000 0.00003400 1.0
Ga Ga8 1 0.50000000 0.50000000 0.12666000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.62317000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.37590300 1.0
Ga Ga11 1 0.50000000 0.50000000 0.87531500 1.0
Ga Ga12 1 0.00000000 0.50000000 0.24969400 1.0
Ga Ga13 1 0.50000000 0.00000000 0.74995400 1.0
Ga Ga14 1 0.50000000 0.00000000 0.24969400 1.0
Ga Ga15 1 0.00000000 0.50000000 0.74995400 1.0
|
[
[
0,
0,
15.517865388552
],
[
0,
0,
2.070730793649
],
[
1.9889929999999998,
1.988993,
10.913263828325999
],
[
1.9889929999999998,
1.988993,
6.707166184131
],
[
1.988993,
0,
0.0005986450380001218
],
[
-1.2179069554882458e-16,
1.988993,
8.802670318029
],
[
1.988993,
0,
8.802670318029
],
[
-1.2179069554882458e-16,
1.988993,
0.0005986450380001218
],
[
1.9889929999999998,
1.988993,
2.23012883862
],
[
0,
0,
10.97228318619
],
[
0,
0,
6.618601932920999
],
[
1.9889929999999998,
1.988993,
15.411852395204999
],
[
-1.2179069554882458e-16,
1.988993,
4.396413944658
],
[
1.988993,
0,
13.204595318477999
],
[
1.988993,
0,
4.396413944658
],
[
-1.2179069554882458e-16,
1.988993,
13.204595318477999
]
] |
[
[
3.977986,
0,
2.4358139109764917e-16
],
[
-2.4358139109764917e-16,
3.977986,
2.4358139109764917e-16
],
[
0,
0,
17.607207
]
] |
[
72,
72,
72,
21,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.405037
| 0
| 0.008932
| 99
| 99
|
[
"Ga",
"Hf",
"Sc"
] |
mp-641564
|
mp-641564
|
U4Ga12Pd
|
# generated using pymatgen
data_U4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48378451
_cell_length_b 7.48378451
_cell_length_c 7.48378451
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ga12Pd
_chemical_formula_sum 'U4 Ga12 Pd1'
_cell_volume 322.65762317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1
U U1 1 0.50000000 0.00000000 0.00000000 1
U U2 1 0.50000000 0.50000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.25000000 0.50000000 0.75000000 1
Ga Ga5 1 0.00000000 0.70599400 0.70599400 1
Ga Ga6 1 0.29400600 0.29400600 0.00000000 1
Ga Ga7 1 0.50000000 0.75000000 0.25000000 1
Ga Ga8 1 0.75000000 0.25000000 0.50000000 1
Ga Ga9 1 0.75000000 0.50000000 0.25000000 1
Ga Ga10 1 0.25000000 0.75000000 0.50000000 1
Ga Ga11 1 0.70599400 0.00000000 0.70599400 1
Ga Ga12 1 0.50000000 0.25000000 0.75000000 1
Ga Ga13 1 0.00000000 0.29400600 0.29400600 1
Ga Ga14 1 0.29400600 0.00000000 0.29400600 1
Ga Ga15 1 0.70599400 0.70599400 0.00000000 1
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64153000
_cell_length_b 8.64153000
_cell_length_c 8.64153000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ga12Pd
_chemical_formula_sum 'U8 Ga24 Pd2'
_cell_volume 645.31524708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
U U1 1 0.25000000 0.75000000 0.75000000 1.0
U U2 1 0.25000000 0.25000000 0.75000000 1.0
U U3 1 0.25000000 0.25000000 0.25000000 1.0
U U4 1 0.25000000 0.75000000 0.25000000 1.0
U U5 1 0.75000000 0.25000000 0.25000000 1.0
U U6 1 0.75000000 0.75000000 0.25000000 1.0
U U7 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.70599400 0.00000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.70599400 1.0
Ga Ga11 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga12 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga13 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga15 1 0.70599400 0.00000000 0.00000000 1.0
Ga Ga16 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.29400600 0.00000000 1.0
Ga Ga18 1 0.29400600 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.00000000 0.29400600 1.0
Ga Ga20 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga21 1 0.50000000 0.20599400 0.50000000 1.0
Ga Ga22 1 0.50000000 0.50000000 0.20599400 1.0
Ga Ga23 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga24 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga25 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga27 1 0.20599400 0.50000000 0.50000000 1.0
Ga Ga28 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga29 1 0.50000000 0.79400600 0.50000000 1.0
Ga Ga30 1 0.79400600 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.50000000 0.79400600 1.0
Pd Pd32 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.763944925662108,
3.0552422323227773,
-1.2472974180568273
],
[
3.2657792419258273e-18,
5.656495572065351e-18,
3.7418922550000007
],
[
3.5278898513242134,
6.556584063984863e-16,
-1.247297418886346
],
[
1.7639449256621063,
3.0552422323227764,
1.2472974180568261
],
[
-0.881972462831054,
4.582863348484166,
1.2472974184715855
],
[
2.0744415672568532,
1.2178333554155728e-15,
1.4668516987728617
],
[
-1.0372207836284273,
1.7965190955125807,
1.4668516992606286
],
[
3.527889851324212,
3.0552422323227777,
-1.2472974188863466
],
[
0.8819724628310525,
4.582863348484165,
-1.2472974184715855
],
[
4.409862314155267,
1.5276211161613886,
1.2472974176420684
],
[
2.6459173884931593,
1.5276211161613893,
3.741892254585239
],
[
1.0372207836284266,
1.796519095512581,
-1.4668516992606286
],
[
-6.661338147750939e-16,
3.0552422323227764,
3.7418922550000002
],
[
4.981338135391574,
4.330691405735765e-16,
3.5223379734544453
],
[
2.4906690676957863,
4.313965369132973,
-3.5223379746257173
],
[
-2.490669067695788,
4.313965369132973,
3.5223379746257164
],
[
0,
0,
0
]
] |
[
[
7.055779702648428,
0,
-2.4945948377726928
],
[
-3.527889851324215,
6.110484464645553,
-2.494594836113654
],
[
0,
0,
7.48378451
]
] |
[
92,
92,
92,
92,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] |
[
1,
1,
1
] | -0.303097
| 0
| 0
| 229
| 229
|
[
"Ga",
"Pd",
"U"
] |
mp-14089
|
mp-14089
|
TlCuS2
|
# generated using pymatgen
data_TlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96875245
_cell_length_b 6.96875245
_cell_length_c 6.96875245
_cell_angle_alpha 131.84203889
_cell_angle_beta 131.84203889
_cell_angle_gamma 70.47862398
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuS2
_chemical_formula_sum 'Tl2 Cu2 S4'
_cell_volume 184.04527752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.37500000 0.92443400 0.04943400 1
S S5 1 0.87500000 0.32556600 0.95056600 1
S S6 1 0.67443400 0.62500000 0.54943400 1
S S7 1 0.07556600 0.12500000 0.45056600 1
|
# generated using pymatgen
data_TlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68644000
_cell_length_b 5.68644000
_cell_length_c 11.38344601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuS2
_chemical_formula_sum 'Tl4 Cu4 S8'
_cell_volume 368.09055579
_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 0.50000000 0.00000000 0.25000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.20056600 0.75000000 0.12500000 1.0
S S9 1 0.79943400 0.25000000 0.12500000 1.0
S S10 1 0.75000000 0.79943400 0.87500000 1.0
S S11 1 0.25000000 0.20056600 0.87500000 1.0
S S12 1 0.70056600 0.25000000 0.62500000 1.0
S S13 1 0.29943400 0.75000000 0.62500000 1.0
S S14 1 0.25000000 0.29943400 0.37500000 1.0
S S15 1 0.75000000 0.70056600 0.37500000 1.0
|
[
[
2.077422242531998,
2.543525279299362,
-2.3200422277536417
],
[
0.5203192342450109,
3.8152879189490427,
1.16433399719833
],
[
0,
0,
0
],
[
3.6345252508189856,
1.2717626396496815,
1.1643339972943865
],
[
1.6093190509849897,
1.6561707021607526,
0.11684540917628983
],
[
3.584236555345006,
4.702642496087654,
-2.432574753560396
],
[
3.3718126415466303,
0.635881319824841,
3.371843699250772
],
[
-0.2556792777486333,
3.179406599124202,
3.6012216341187653
]
] |
[
[
5.191628259105973,
0,
-2.320042227657586
],
[
-1.0367837740419763,
5.087050558598723,
-2.3200422278496995
],
[
0,
0,
6.968752450000001
]
] |
[
81,
81,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.474389
| 0
| 0.001782
| 122
| 122
|
[
"Tl",
"Cu",
"S"
] |
mp-862364
|
mp-862364
|
Sc2OsPt
|
# generated using pymatgen
data_Sc2OsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60018782
_cell_length_b 4.60018782
_cell_length_c 4.60018782
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2OsPt
_chemical_formula_sum 'Sc2 Os1 Pt1'
_cell_volume 68.83537656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2OsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50564800
_cell_length_b 6.50564800
_cell_length_c 6.50564800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2OsPt
_chemical_formula_sum 'Sc8 Os4 Pt4'
_cell_volume 275.34150680
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9838795142997565,
2.817028219991527,
6.90028173
],
[
1.3279598380999187,
0.9390094066638419,
2.3000939099999993
],
[
2.655919676199838,
1.8780188133276852,
4.6001878199999995
],
[
0,
0,
0
]
] |
[
[
3.983879514299757,
0,
2.3000939099999997
],
[
1.327959838099918,
3.7560376266553694,
2.30009391
],
[
0,
0,
4.6001878199999995
]
] |
[
21,
21,
76,
78
] |
[
1,
1,
1
] | -0.837438
| 0
| 0
| 225
| 225
|
[
"Sc",
"Os",
"Pt"
] |
mp-862981
|
mp-862981
|
Er2CdIn
|
# generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26619755
_cell_length_b 5.26619755
_cell_length_c 5.26619755
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdIn
_chemical_formula_sum 'Er2 Cd1 In1'
_cell_volume 103.27053876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44752800
_cell_length_b 7.44752800
_cell_length_c 7.44752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdIn
_chemical_formula_sum 'Er8 Cd4 In4'
_cell_volume 413.08215458
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.5606608596473714,
3.2248742205487257,
7.899296325
],
[
1.5202202865491252,
1.0749580735162412,
2.633098775
],
[
3.040440573098248,
2.1499161470324832,
5.266197549999999
],
[
0,
0,
0
]
] |
[
[
4.5606608596473714,
0,
2.6330987750000006
],
[
1.520220286549123,
4.299832294064968,
2.6330987750000006
],
[
0,
0,
5.266197549999999
]
] |
[
68,
68,
48,
49
] |
[
1,
1,
1
] | -0.38912
| 0
| 0
| 225
| 225
|
[
"Er",
"Cd",
"In"
] |
mp-1224386
|
mp-1224386
|
Hf4GeSb7
|
# generated using pymatgen
data_Hf4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97645000
_cell_length_b 7.37766300
_cell_length_c 9.56251720
_cell_angle_alpha 89.51457024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4GeSb7
_chemical_formula_sum 'Hf4 Ge1 Sb7'
_cell_volume 280.52461927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.75805700 0.65945200 1
Hf Hf1 1 0.00000000 0.26441600 0.83186000 1
Hf Hf2 1 0.50000000 0.24152200 0.34284800 1
Hf Hf3 1 0.50000000 0.73966700 0.16466000 1
Ge Ge4 1 0.00000000 0.36808100 0.54642800 1
Sb Sb5 1 0.00000000 0.43455900 0.15034300 1
Sb Sb6 1 0.00000000 0.93248600 0.35397600 1
Sb Sb7 1 0.50000000 0.56711100 0.84896900 1
Sb Sb8 1 0.50000000 0.07700400 0.64242400 1
Sb Sb9 1 0.00000000 0.86936800 0.95241100 1
Sb Sb10 1 0.50000000 0.61356800 0.45990600 1
Sb Sb11 1 0.50000000 0.13415800 0.04672300 1
|
# generated using pymatgen
data_Hf4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37766300
_cell_length_b 3.97645000
_cell_length_c 9.56251720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.48542976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4GeSb7
_chemical_formula_sum 'Hf4 Ge1 Sb7'
_cell_volume 280.52461927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.24194300 0.00000000 0.65945200 1.0
Hf Hf1 1 0.73558400 0.00000000 0.83186000 1.0
Hf Hf2 1 0.75847800 0.50000000 0.34284800 1.0
Hf Hf3 1 0.26033300 0.50000000 0.16466000 1.0
Ge Ge4 1 0.63191900 0.00000000 0.54642800 1.0
Sb Sb5 1 0.56544100 0.00000000 0.15034300 1.0
Sb Sb6 1 0.06751400 0.00000000 0.35397600 1.0
Sb Sb7 1 0.43288900 0.50000000 0.84896900 1.0
Sb Sb8 1 0.92299600 0.50000000 0.64242400 1.0
Sb Sb9 1 0.13063200 0.00000000 0.95241100 1.0
Sb Sb10 1 0.38643200 0.50000000 0.45990600 1.0
Sb Sb11 1 0.86584200 0.50000000 0.04672300 1.0
|
[
[
-3.424411483750645e-16,
5.592488358496268,
6.353403731616549
],
[
-1.1944605575667932e-16,
1.9507021263574496,
7.971202979920653
],
[
1.988225,
1.7818039716284337,
3.2935863207990304
],
[
1.9882249999999995,
5.45681800532659,
1.6207972472997243
],
[
-1.6627520138332887e-16,
2.7154801122919054,
5.248234190461185
],
[
-1.9630566434545114e-16,
3.2059147908135928,
1.4648197977925768
],
[
-4.212368946974574e-16,
6.879320551700929,
3.44318697794215
],
[
1.9882249999999997,
4.1838036789782,
8.153728151974004
],
[
1.988225,
0.5680891721303895,
6.148003713791017
],
[
-3.927242625297743e-16,
6.413673931180879,
9.161786744099558
],
[
1.9882249999999997,
4.5265354678419145,
4.436210334918476
],
[
1.988225,
0.9897369896975324,
0.45517508758628455
]
] |
[
[
3.97645,
0,
2.434873382234746e-16
],
[
-4.517353554878651e-16,
7.377398214773121,
0.06250537761955613
],
[
0,
0,
9.5625172
]
] |
[
72,
72,
72,
72,
32,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.532118
| 0
| 0
| 6
| 6
|
[
"Ge",
"Hf",
"Sb"
] |
mp-865802
|
mp-865802
|
LuRh3
|
# generated using pymatgen
data_LuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01146900
_cell_length_b 4.01146900
_cell_length_c 4.01146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuRh3
_chemical_formula_sum 'Lu1 Rh3'
_cell_volume 64.55209196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.50000000 0.00000000 0.00000000 1
Rh Rh2 1 0.00000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01146900
_cell_length_b 4.01146900
_cell_length_c 4.01146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuRh3
_chemical_formula_sum 'Lu1 Rh3'
_cell_volume 64.55209196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0057345,
2.0057345,
2.0057345000000004
],
[
2.0057345,
0,
1.2281581676822085e-16
],
[
-1.2281581676822085e-16,
2.0057345,
1.2281581676822085e-16
],
[
0,
0,
2.0057345
]
] |
[
[
4.011469,
0,
2.456316335364417e-16
],
[
-2.456316335364417e-16,
4.011469,
2.456316335364417e-16
],
[
0,
0,
4.011469
]
] |
[
71,
45,
45,
45
] |
[
1,
1,
1
] | -0.587972
| 0
| 0
| 221
| 221
|
[
"Lu",
"Rh"
] |
mp-1225541
|
mp-1225541
|
Er2TeS2
|
# generated using pymatgen
data_Er2TeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49243114
_cell_length_b 7.49243114
_cell_length_c 7.49243114
_cell_angle_alpha 147.86559447
_cell_angle_beta 138.35836698
_cell_angle_gamma 53.55020880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeS2
_chemical_formula_sum 'Er2 Te1 S2'
_cell_volume 147.76053754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83272200 0.33272200 0.50000000 1
Er Er1 1 0.16727800 0.66727800 0.50000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.70311700 0.70311700 0.00000000 1
S S4 1 0.29688300 0.29688300 0.00000000 1
|
# generated using pymatgen
data_Er2TeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14728000
_cell_length_b 5.32631800
_cell_length_c 13.37821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeS2
_chemical_formula_sum 'Er4 Te2 S4'
_cell_volume 295.52107490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.00000000 0.16727800 1.0
Er Er1 1 0.00000000 0.50000000 0.33272200 1.0
Er Er2 1 0.00000000 0.50000000 0.66727800 1.0
Er Er3 1 0.50000000 0.00000000 0.83272200 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.29688300 1.0
S S7 1 0.50000000 0.50000000 0.20311700 1.0
S S8 1 0.50000000 0.50000000 0.79688300 1.0
S S9 1 0.00000000 0.00000000 0.70311700 1.0
|
[
[
2.568075475681416,
0.8277818943370434,
1.4240281513897224
],
[
0.8719258821313896,
4.120758226521903,
3.027361038305677
],
[
0,
0,
0
],
[
1.0212779231115392,
1.4691374367009664,
3.5459172109409596
],
[
2.418723434701266,
3.479402684157979,
0.9054719787544401
]
] |
[
[
3.985277857098411,
0,
-1.1478204514421282
],
[
-0.5452764992856055,
4.9485401208589455,
-1.8932214988624714
],
[
0,
0,
7.49243114
]
] |
[
68,
68,
52,
16,
16
] |
[
1,
1,
1
] | -2.134035
| 1.8152
| 0
| 71
| 71
|
[
"Er",
"S",
"Te"
] |
mp-1222960
|
mp-1222960
|
LaCuNi4
|
# generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuNi4
_chemical_formula_sum 'La1 Cu1 Ni4'
_cell_volume 87.22527573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.33123700 0.16561900 0.50000000 1
Ni Ni4 1 0.83438100 0.16561900 0.50000000 1
Ni Ni5 1 0.83438100 0.66876300 0.50000000 1
|
# generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuNi4
_chemical_formula_sum 'La1 Cu1 Ni4'
_cell_volume 87.22527042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.33123700 0.16561850 0.50000000 1.0
Ni Ni4 1 0.83438150 0.16561850 0.50000000 1.0
Ni Ni5 1 0.83438150 0.66876300 0.50000000 1.0
|
[
[
3.9969040000000007,
2.8982335997920807,
-3.0704316328381714e-7
],
[
5.54804322117117e-16,
1.4491167998960408,
2.5099436164784183
],
[
0,
0,
0
],
[
1.998452000000001,
2.9073470953466263,
2.5099459719351094
],
[
1.9984520000000001,
0.7200038258459467,
1.2470830554526173
],
[
1.9984520000000001,
0.7200038258459467,
3.7728093518783776
]
] |
[
[
3.996904,
0,
2.447397845049626e-16
],
[
1.6644129663513501e-15,
4.34735039968812,
-2.509944230564745
],
[
0,
0,
5.01988754
]
] |
[
57,
29,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.272429
| 0
| 0
| 187
| 187
|
[
"Cu",
"La",
"Ni"
] |
mp-10675
|
mp-10675
|
Ti3AlN
|
# generated using pymatgen
data_Ti3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12989800
_cell_length_b 4.12989800
_cell_length_c 4.12989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AlN
_chemical_formula_sum 'Ti3 Al1 N1'
_cell_volume 70.43977772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12989800
_cell_length_b 4.12989800
_cell_length_c 4.12989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AlN
_chemical_formula_sum 'Ti3 Al1 N1'
_cell_volume 70.43977772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.064949,
0,
2.064949
],
[
2.064949,
2.064949,
2.5288331832525276e-16
],
[
-1.2644165916262638e-16,
2.064949,
2.064949
],
[
0,
0,
0
],
[
2.064949,
2.064949,
2.0649490000000004
]
] |
[
[
4.129898,
0,
2.5288331832525276e-16
],
[
-2.5288331832525276e-16,
4.129898,
2.5288331832525276e-16
],
[
0,
0,
4.129898
]
] |
[
22,
22,
22,
13,
7
] |
[
1,
1,
1
] | -1.017868
| 0
| 0.016367
| 221
| 221
|
[
"Ti",
"Al",
"N"
] |
mp-21476
|
mp-21476
|
Fe2N
|
# generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34744500
_cell_length_b 4.74632500
_cell_length_c 5.46840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2N
_chemical_formula_sum 'Fe8 N4'
_cell_volume 112.83708127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25081800 0.08465700 0.87343400 1
Fe Fe1 1 0.75081800 0.91534300 0.62656600 1
Fe Fe2 1 0.24918200 0.58465700 0.62656600 1
Fe Fe3 1 0.74918200 0.41534300 0.87343400 1
Fe Fe4 1 0.25081800 0.58465700 0.12656600 1
Fe Fe5 1 0.75081800 0.41534300 0.37343400 1
Fe Fe6 1 0.24918200 0.08465700 0.37343400 1
Fe Fe7 1 0.74918200 0.91534300 0.12656600 1
N N8 1 0.50000000 0.75000000 0.86506600 1
N N9 1 0.00000000 0.25000000 0.63493400 1
N N10 1 0.50000000 0.25000000 0.13493400 1
N N11 1 0.00000000 0.75000000 0.36506600 1
|
# generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34744500
_cell_length_b 4.74632500
_cell_length_c 5.46840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2N
_chemical_formula_sum 'Fe8 N4'
_cell_volume 112.83708127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25081800 0.08465700 0.12656600 1.0
Fe Fe1 1 0.75081800 0.91534300 0.37343400 1.0
Fe Fe2 1 0.24918200 0.58465700 0.37343400 1.0
Fe Fe3 1 0.74918200 0.41534300 0.12656600 1.0
Fe Fe4 1 0.25081800 0.58465700 0.87343400 1.0
Fe Fe5 1 0.75081800 0.41534300 0.62656600 1.0
Fe Fe6 1 0.24918200 0.08465700 0.62656600 1.0
Fe Fe7 1 0.74918200 0.91534300 0.87343400 1.0
N N8 1 0.50000000 0.75000000 0.13493400 1.0
N N9 1 0.00000000 0.25000000 0.36506600 1.0
N N10 1 0.50000000 0.25000000 0.86506600 1.0
N N11 1 0.00000000 0.75000000 0.63493400 1.0
|
[
[
1.0904174600099998,
0.40180963552499993,
4.7762864856
],
[
3.264139960009999,
4.344515364475,
3.4263135144000003
],
[
1.0833050399899997,
2.7749721355249997,
3.4263135144
],
[
3.2570275399899997,
1.971352864475,
4.776286485600001
],
[
1.0904174600099996,
2.7749721355249997,
0.6921135144000002
],
[
3.2641399600099996,
1.971352864475,
2.0420864856
],
[
1.08330503999,
0.40180963552499993,
2.0420864856
],
[
3.2570275399899993,
4.344515364475,
0.6921135144000006
],
[
2.1737225,
3.55974375,
4.7305269144
],
[
-7.265714648703826e-17,
1.18658125,
3.4720730856
],
[
2.1737225,
1.18658125,
0.7378730856000002
],
[
-2.1797143946111478e-16,
3.55974375,
1.9963269144000002
]
] |
[
[
4.347445,
0,
2.6620423018595822e-16
],
[
-2.9062858594815303e-16,
4.746325,
2.9062858594815303e-16
],
[
0,
0,
5.4684
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.15353
| 0
| 0.056838
| 60
| 60
|
[
"Fe",
"N"
] |
mp-1078250
|
mp-1078250
|
Cs2AgBiBr6
|
# generated using pymatgen
data_Cs2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12345201
_cell_length_b 8.12345201
_cell_length_c 8.12345201
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgBiBr6
_chemical_formula_sum 'Cs2 Ag1 Bi1 Br6'
_cell_volume 379.05904058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74919400 0.25080600 0.25080600 1
Br Br5 1 0.25080600 0.25080600 0.74919400 1
Br Br6 1 0.25080600 0.74919400 0.74919400 1
Br Br7 1 0.25080600 0.74919400 0.25080600 1
Br Br8 1 0.74919400 0.25080600 0.74919400 1
Br Br9 1 0.74919400 0.74919400 0.25080600 1
|
# generated using pymatgen
data_Cs2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48829601
_cell_length_b 11.48829601
_cell_length_c 11.48829601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgBiBr6
_chemical_formula_sum 'Cs8 Ag4 Bi4 Br24'
_cell_volume 1516.23616464
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25080600 0.00000000 1.0
Br Br17 1 0.75080600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74919400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75080600 1.0
Br Br20 1 0.00000000 0.50000000 0.24919400 1.0
Br Br21 1 0.74919400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75080600 0.50000000 1.0
Br Br23 1 0.75080600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24919400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25080600 1.0
Br Br26 1 0.00000000 0.00000000 0.74919400 1.0
Br Br27 1 0.74919400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25080600 0.50000000 1.0
Br Br29 1 0.25080600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74919400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25080600 1.0
Br Br32 1 0.50000000 0.50000000 0.74919400 1.0
Br Br33 1 0.24919400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75080600 0.00000000 1.0
Br Br35 1 0.25080600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24919400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75080600 1.0
Br Br38 1 0.50000000 0.00000000 0.24919400 1.0
Br Br39 1 0.24919400 0.50000000 0.00000000 1.0
|
[
[
2.345038602361253,
1.6581926978738653,
4.061726004999999
],
[
7.03511580708376,
4.974578093621596,
12.185178014999998
],
[
4.690077204722506,
3.3163853957477296,
8.123452009999998
],
[
0,
0,
0
],
[
3.521338105768885,
4.96923208036365,
6.099136509820059
],
[
2.352599006815265,
1.6635387111318105,
8.12345201
],
[
5.858816303676128,
1.6635387111318096,
10.147767510179937
],
[
3.521338105768885,
4.96923208036365,
10.147767510179937
],
[
5.858816303676126,
1.663538711131809,
6.099136509820058
],
[
7.027555402629746,
4.96923208036365,
8.12345201
]
] |
[
[
7.03511580708376,
0,
4.061726004999999
],
[
2.3450386023612526,
6.632770791495461,
4.061726005
],
[
0,
0,
8.12345201
]
] |
[
55,
55,
47,
83,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.459592
| 1.6215
| 0.000949
| 225
| 225
|
[
"Ag",
"Bi",
"Br",
"Cs"
] |
mp-19063
|
mp-19063
|
ErCrO3
|
# generated using pymatgen
data_ErCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26750400
_cell_length_b 5.59176000
_cell_length_c 7.62117400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCrO3
_chemical_formula_sum 'Er4 Cr4 O12'
_cell_volume 224.47877015
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.02084300 0.92991000 0.75000000 1
Er Er1 1 0.52084300 0.57009000 0.25000000 1
Er Er2 1 0.47915700 0.42991000 0.75000000 1
Er Er3 1 0.97915700 0.07009000 0.25000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69047500 0.30458500 0.43948900 1
O O9 1 0.19047500 0.19541500 0.56051100 1
O O10 1 0.80952500 0.80458500 0.06051100 1
O O11 1 0.30952500 0.69541500 0.93948900 1
O O12 1 0.30952500 0.69541500 0.56051100 1
O O13 1 0.80952500 0.80458500 0.43948900 1
O O14 1 0.19047500 0.19541500 0.93948900 1
O O15 1 0.69047500 0.30458500 0.06051100 1
O O16 1 0.11866100 0.45531200 0.25000000 1
O O17 1 0.61866100 0.04468800 0.75000000 1
O O18 1 0.38133900 0.95531200 0.25000000 1
O O19 1 0.88133900 0.54468800 0.75000000 1
|
# generated using pymatgen
data_ErCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26750400
_cell_length_b 5.59176000
_cell_length_c 7.62117400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCrO3
_chemical_formula_sum 'Er4 Cr4 O12'
_cell_volume 224.47877015
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.02084300 0.92991000 0.75000000 1.0
Er Er1 1 0.52084300 0.57009000 0.25000000 1.0
Er Er2 1 0.47915700 0.42991000 0.75000000 1.0
Er Er3 1 0.97915700 0.07009000 0.25000000 1.0
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69047500 0.30458500 0.43948900 1.0
O O9 1 0.19047500 0.19541500 0.56051100 1.0
O O10 1 0.80952500 0.80458500 0.06051100 1.0
O O11 1 0.30952500 0.69541500 0.93948900 1.0
O O12 1 0.30952500 0.69541500 0.56051100 1.0
O O13 1 0.80952500 0.80458500 0.43948900 1.0
O O14 1 0.19047500 0.19541500 0.93948900 1.0
O O15 1 0.69047500 0.30458500 0.06051100 1.0
O O16 1 0.11866100 0.45531200 0.25000000 1.0
O O17 1 0.61866100 0.04468800 0.75000000 1.0
O O18 1 0.38133900 0.95531200 0.25000000 1.0
O O19 1 0.88133900 0.54468800 0.75000000 1.0
|
[
[
0.10979058587199968,
5.1998335416,
5.7158805
],
[
2.7435425858719995,
3.1878064584,
1.9052935000000004
],
[
2.523961414128,
2.4039535416,
5.7158805
],
[
5.157713414128,
0.3919264584,
1.9052935000000004
],
[
2.633752,
0,
3.810587
],
[
-1.711982746400051e-16,
2.79588,
3.810587
],
[
-1.711982746400051e-16,
2.79588,
1.711982746400051e-16
],
[
2.633752,
0,
1.6127079782739698e-16
],
[
3.6370798243999998,
1.7031662196,
3.3494221400860003
],
[
1.0033278244,
1.0927137804,
4.271751859914
],
[
4.2641761756,
4.4990462196,
0.4611648599140005
],
[
1.6304241755999997,
3.8885937804,
7.160009140086
],
[
1.6304241755999997,
3.8885937804,
4.2717518599140005
],
[
4.2641761756,
4.4990462196,
3.3494221400860007
],
[
1.0033278244,
1.0927137804,
7.160009140086
],
[
3.6370798243999998,
1.7031662196,
0.46116485991400036
],
[
0.6250472921439999,
2.54599542912,
1.9052935000000002
],
[
3.258799292144,
0.24988457088,
5.7158805
],
[
2.0087047078559994,
5.34187542912,
1.9052935000000004
],
[
4.642456707856,
3.04576457088,
5.715880500000001
]
] |
[
[
5.267504,
0,
3.2254159565479396e-16
],
[
-3.423965492800102e-16,
5.59176,
3.423965492800102e-16
],
[
0,
0,
7.621174
]
] |
[
68,
68,
68,
68,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.236585
| 0.2464
| 0
| 62
| 62
|
[
"Cr",
"Er",
"O"
] |
mp-1221237
|
mp-1221237
|
Na3NdTi2Nb2O12
|
# generated using pymatgen
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51282600
_cell_length_b 5.60183153
_cell_length_c 7.84597433
_cell_angle_alpha 89.89688292
_cell_angle_beta 89.95286190
_cell_angle_gamma 89.83394747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3NdTi2Nb2O12
_chemical_formula_sum 'Na3 Nd1 Ti2 Nb2 O12'
_cell_volume 242.29728007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49498200 0.51526900 0.74883400 1
Na Na1 1 0.00336600 0.01245000 0.74980100 1
Na Na2 1 0.50608200 0.47263800 0.25038100 1
Nd Nd3 1 0.99466800 0.95235700 0.25011700 1
Ti Ti4 1 0.49561900 0.98215500 0.00773500 1
Ti Ti5 1 0.00688900 0.47885900 0.49349400 1
Nb Nb6 1 0.49845400 0.99033500 0.51401000 1
Nb Nb7 1 0.00444900 0.48106000 0.98526000 1
O O8 1 0.56554200 0.98640200 0.75354500 1
O O9 1 0.92456300 0.49571400 0.74670900 1
O O10 1 0.42319400 0.02226700 0.24626600 1
O O11 1 0.06900000 0.51993300 0.25358300 1
O O12 1 0.21020400 0.79938600 0.97730500 1
O O13 1 0.28192900 0.29362700 0.53329200 1
O O14 1 0.79127900 0.22095700 0.45641400 1
O O15 1 0.72191200 0.73616000 0.04741000 1
O O16 1 0.78811300 0.21844900 0.04404200 1
O O17 1 0.72490400 0.73473200 0.45333000 1
O O18 1 0.20802500 0.79651700 0.52429600 1
O O19 1 0.28682600 0.29073500 0.96417800 1
|
# generated using pymatgen
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51282600
_cell_length_b 5.60183153
_cell_length_c 7.84597433
_cell_angle_alpha 89.89688292
_cell_angle_beta 89.95286190
_cell_angle_gamma 89.83394747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3NdTi2Nb2O12
_chemical_formula_sum 'Na3 Nd1 Ti2 Nb2 O12'
_cell_volume 242.29728030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49498200 0.51526900 0.74883400 1.0
Na Na1 1 0.00336600 0.01245000 0.74980100 1.0
Na Na2 1 0.50608200 0.47263800 0.25038100 1.0
Nd Nd3 1 0.99466800 0.95235700 0.25011700 1.0
Ti Ti4 1 0.49561900 0.98215500 0.00773500 1.0
Ti Ti5 1 0.00688900 0.47885900 0.49349400 1.0
Nb Nb6 1 0.49845400 0.99033500 0.51401000 1.0
Nb Nb7 1 0.00444900 0.48106000 0.98526000 1.0
O O8 1 0.56554200 0.98640200 0.75354500 1.0
O O9 1 0.92456300 0.49571400 0.74670900 1.0
O O10 1 0.42319400 0.02226700 0.24626600 1.0
O O11 1 0.06900000 0.51993300 0.25358300 1.0
O O12 1 0.21020400 0.79938600 0.97730500 1.0
O O13 1 0.28192900 0.29362700 0.53329200 1.0
O O14 1 0.79127900 0.22095700 0.45641400 1.0
O O15 1 0.72191200 0.73616000 0.04741000 1.0
O O16 1 0.78811300 0.21844900 0.04404200 1.0
O O17 1 0.72490400 0.73473200 0.45333000 1.0
O O18 1 0.20802500 0.79651700 0.52429600 1.0
O O19 1 0.28682600 0.29073500 0.96417800 1.0
|
[
[
2.73710983695752,
2.8864333461830807,
5.882772160050212
],
[
0.01875818859199585,
0.06974239700036167,
5.8830601833736935
],
[
2.79761042391781,
2.6476230548961395,
1.9715432642911703
],
[
5.49888337812488,
5.334912448198669,
1.976524328981883
],
[
2.748197530273441,
5.501834853485158,
0.07283836724801897
],
[
0.04574815221818939,
2.682471846200497,
3.8768002583534877
],
[
2.7639591211927814,
5.54765756894403,
4.045154348335109
],
[
0.032332576322131545,
2.6948014057023277,
7.735194794165094
],
[
3.1337396470586842,
5.525625693650663,
5.924804434356327
],
[
5.104997028051879,
2.776890167601388,
5.867850673056098
],
[
2.3333554168695376,
0.1247352573499641,
1.9343405954237585
],
[
0.3888216679641883,
2.912560136513176,
1.9951605139125925
],
[
1.1717890901821975,
4.477999660122981,
7.676922563852456
],
[
1.5589895959228501,
1.644839422010056,
4.188434313655931
],
[
4.365767373613848,
1.237756691888266,
3.5868290041822584
],
[
3.9917193522435888,
4.123820319340261,
0.3826736764520152
],
[
4.348273075812677,
1.2237073801069884,
0.35132923329064597
],
[
4.00819055030963,
4.115820950431304,
3.5675107498542915
],
[
1.159730091958787,
4.461928098918641,
4.1225867711084
],
[
1.5859389680593454,
1.6286390194297309,
7.569147862533572
]
] |
[
[
5.512824134294263,
0,
0.004535484396299835
],
[
0.01622671132219758,
5.601798955852343,
0.01008179316346121
],
[
0,
0,
7.84597433
]
] |
[
11,
11,
11,
60,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.12314
| 2.4741
| 0.010264
| 1
| 1
|
[
"Na",
"Nb",
"Nd",
"O",
"Ti"
] |
mp-27474
|
mp-27474
|
PaBr4
|
# generated using pymatgen
data_PaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52414257
_cell_length_b 7.52414257
_cell_length_c 7.52414257
_cell_angle_alpha 107.25530372
_cell_angle_beta 107.25530372
_cell_angle_gamma 114.00021337
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaBr4
_chemical_formula_sum 'Pa2 Br8'
_cell_volume 326.35661402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 1 0.25000000 0.75000000 0.50000000 1
Br Br2 1 0.38280900 0.07157700 0.31123200 1
Br Br3 1 0.32157700 0.51034500 0.18876800 1
Br Br4 1 0.32157700 0.13280900 0.81123200 1
Br Br5 1 0.76034500 0.07157700 0.68876800 1
Br Br6 1 0.92842300 0.61719100 0.68876800 1
Br Br7 1 0.48965500 0.67842300 0.81123200 1
Br Br8 1 0.86719100 0.67842300 0.18876800 1
Br Br9 1 0.92842300 0.23965500 0.31123200 1
|
# generated using pymatgen
data_PaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92409000
_cell_length_b 8.92409000
_cell_length_c 8.19586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaBr4
_chemical_formula_sum 'Pa4 Br16'
_cell_volume 652.71322748
_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 0.50000000 0.00000000 0.25000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa2 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.50000000 1.0
Br Br4 1 0.50000000 0.31123200 0.17842300 1.0
Br Br5 1 0.68876800 0.00000000 0.92842300 1.0
Br Br6 1 0.81123200 0.50000000 0.42842300 1.0
Br Br7 1 0.50000000 0.68876800 0.17842300 1.0
Br Br8 1 0.68876800 0.50000000 0.82157700 1.0
Br Br9 1 0.00000000 0.31123200 0.07157700 1.0
Br Br10 1 0.50000000 0.18876800 0.57157700 1.0
Br Br11 1 0.31123200 0.50000000 0.82157700 1.0
Br Br12 1 0.00000000 0.81123200 0.67842300 1.0
Br Br13 1 0.18876800 0.50000000 0.42842300 1.0
Br Br14 1 0.31123200 0.00000000 0.92842300 1.0
Br Br15 1 0.00000000 0.18876800 0.67842300 1.0
Br Br16 1 0.18876800 0.00000000 0.32157700 1.0
Br Br17 1 0.50000000 0.81123200 0.57157700 1.0
Br Br18 1 0.00000000 0.68876800 0.07157700 1.0
Br Br19 1 0.81123200 0.00000000 0.32157700 1.0
|
[
[
0,
0,
0
],
[
4.414663029694648,
1.5091014563231964,
1.530185044064781
],
[
0.815975064413923,
5.604338005535804,
1.7327540095989038
],
[
1.4946305363199626,
5.234716804041476,
-2.0293172754397313
],
[
2.9662080383683374,
2.955756294383739,
3.4968080089318105
],
[
-1.8968097317072672,
5.604338005535804,
-0.2652632757913462
],
[
-2.44939184195151,
4.589750987232243,
3.3256333646709693
],
[
2.413625928124095,
1.9411692760801778,
-0.4364379206058753
],
[
-0.299158867997094,
1.9411692760801773,
5.0896873640038764
],
[
-0.977814339903134,
2.3107904775745056,
1.3276160790425113
]
] |
[
[
7.185499650685469,
0,
-2.2318862410929583
],
[
-3.8978468332778196,
6.0364058252927855,
-2.2318862404620017
],
[
0,
0,
7.52414257
]
] |
[
91,
91,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.863691
| 0.185
| 0
| 141
| 141
|
[
"Br",
"Pa"
] |
mp-557539
|
mp-557539
|
MoF3
|
# generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80171381
_cell_length_b 5.80171381
_cell_length_c 5.80171370
_cell_angle_alpha 55.34509272
_cell_angle_beta 55.34509272
_cell_angle_gamma 55.34509548
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF3
_chemical_formula_sum 'Mo2 F6'
_cell_volume 123.15319184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.25000000 0.88339700 0.61660300 1
F F3 1 0.61660300 0.25000000 0.88339700 1
F F4 1 0.11660300 0.38339700 0.75000000 1
F F5 1 0.38339700 0.75000000 0.11660300 1
F F6 1 0.75000000 0.11660300 0.38339700 1
F F7 1 0.88339700 0.61660300 0.25000000 1
|
# generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38883785
_cell_length_b 5.38883785
_cell_length_c 14.69082114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF3
_chemical_formula_sum 'Mo6 F18'
_cell_volume 369.45958220
_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
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.16666667 1.0
Mo Mo2 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo3 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.00000000 0.63339700 0.25000000 1.0
F F7 1 0.36660300 0.36660300 0.25000000 1.0
F F8 1 0.03326967 0.33333333 0.08333333 1.0
F F9 1 0.30006367 0.96673033 0.08333333 1.0
F F10 1 0.66666667 0.69993633 0.08333333 1.0
F F11 1 0.63339700 0.00000000 0.25000000 1.0
F F12 1 0.66666667 0.96673033 0.58333333 1.0
F F13 1 0.03326967 0.69993633 0.58333333 1.0
F F14 1 0.69993633 0.66666667 0.41666667 1.0
F F15 1 0.96673033 0.30006367 0.41666667 1.0
F F16 1 0.33333333 0.03326967 0.41666667 1.0
F F17 1 0.30006367 0.33333333 0.58333333 1.0
F F18 1 0.33333333 0.30006367 0.91666667 1.0
F F19 1 0.69993633 0.03326967 0.91666667 1.0
F F20 1 0.36660300 0.00000000 0.75000000 1.0
F F21 1 0.63339700 0.63339700 0.75000000 1.0
F F22 1 0.00000000 0.36660300 0.75000000 1.0
F F23 1 0.96673033 0.66666667 0.91666667 1.0
|
[
[
0,
0,
0
],
[
3.2512308956552936,
2.223917616296591,
5.403528645594157
],
[
4.6484660925639885,
1.1119588081482956,
4.28694913011103
],
[
2.2598457780506975,
2.7425485479226537,
3.619251311077283
],
[
2.031465527131747,
0.5186309316260628,
5.602621172797079
],
[
4.242616013259889,
1.705286684670528,
7.1878059801110314
],
[
1.8539956987465975,
3.335876424444886,
6.5201081610772835
],
[
4.47099626417884,
3.929204300967119,
5.204436118391236
]
] |
[
[
4.7724423145931265,
0,
2.502671795594158
],
[
1.7300194767174601,
4.447835232593182,
2.502671795594158
],
[
0,
0,
5.8017137
]
] |
[
42,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.766409
| 3.6417
| 0
| 167
| 167
|
[
"F",
"Mo"
] |
mp-1105217
|
mp-1105217
|
BaLa2PdO5
|
# generated using pymatgen
data_BaLa2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99747600
_cell_length_b 6.92370300
_cell_length_c 6.92370300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2PdO5
_chemical_formula_sum 'Ba2 La4 Pd2 O10'
_cell_volume 287.50498473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
La La2 1 0.50000000 0.17647000 0.67647000 1
La La3 1 0.50000000 0.82353000 0.32353000 1
La La4 1 0.50000000 0.32353000 0.17647000 1
La La5 1 0.50000000 0.67647000 0.82353000 1
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.24654200 0.35819100 0.85819100 1
O O9 1 0.24654200 0.64180900 0.14180900 1
O O10 1 0.24654200 0.14180900 0.35819100 1
O O11 1 0.24654200 0.85819100 0.64180900 1
O O12 1 0.75345800 0.64180900 0.14180900 1
O O13 1 0.75345800 0.35819100 0.85819100 1
O O14 1 0.75345800 0.85819100 0.64180900 1
O O15 1 0.75345800 0.14180900 0.35819100 1
O O16 1 0.50000000 0.50000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaLa2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92370300
_cell_length_b 6.92370300
_cell_length_c 5.99747600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2PdO5
_chemical_formula_sum 'Ba2 La4 Pd2 O10'
_cell_volume 287.50498473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
La La2 1 0.67647000 0.17647000 0.50000000 1.0
La La3 1 0.32353000 0.82353000 0.50000000 1.0
La La4 1 0.17647000 0.32353000 0.50000000 1.0
La La5 1 0.82353000 0.67647000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.85819100 0.35819100 0.24654200 1.0
O O9 1 0.14180900 0.64180900 0.24654200 1.0
O O10 1 0.35819100 0.14180900 0.24654200 1.0
O O11 1 0.64180900 0.85819100 0.24654200 1.0
O O12 1 0.14180900 0.64180900 0.75345800 1.0
O O13 1 0.85819100 0.35819100 0.75345800 1.0
O O14 1 0.64180900 0.85819100 0.75345800 1.0
O O15 1 0.35819100 0.14180900 0.75345800 1.0
O O16 1 0.50000000 0.50000000 0.50000000 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-2.1197726792992317e-16,
3.4618515,
3.4618515
],
[
0,
0,
0
],
[
2.998738,
1.2218258684099998,
4.683677368410001
],
[
2.9987379999999995,
5.70187713159,
2.2400256315900005
],
[
2.998738,
2.24002563159,
1.2218258684100003
],
[
2.9987379999999995,
4.68367736841,
5.70187713159
],
[
0,
0,
3.4618515
],
[
-2.1197726792992317e-16,
3.4618515,
2.1197726792992317e-16
],
[
1.4786297279919998,
2.480008101273,
5.941859601273
],
[
1.4786297279919998,
4.443694898726999,
0.9818433987270002
],
[
1.478629727992,
0.9818433987269999,
2.480008101273
],
[
1.4786297279919995,
5.941859601273,
4.443694898727
],
[
4.518846272008,
4.443694898726999,
0.9818433987270004
],
[
4.518846272008,
2.480008101273,
5.941859601273
],
[
4.518846272008,
5.941859601273,
4.443694898727
],
[
4.518846272008,
0.9818433987269999,
2.480008101273
],
[
2.998738,
3.4618515,
3.4618515000000003
],
[
2.998738,
0,
1.8361974465907678e-16
]
] |
[
[
5.997476,
0,
3.6723948931815357e-16
],
[
-4.2395453585984634e-16,
6.923703,
4.2395453585984634e-16
],
[
0,
0,
6.923703
]
] |
[
56,
56,
57,
57,
57,
57,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.027765
| 2.3446
| 0
| 127
| 127
|
[
"Ba",
"La",
"O",
"Pd"
] |
mp-626724
|
mp-626724
|
LaHO2
|
# generated using pymatgen
data_LaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94023200
_cell_length_b 4.49418100
_cell_length_c 6.44094125
_cell_angle_alpha 72.32182140
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHO2
_chemical_formula_sum 'La2 H2 O4'
_cell_volume 108.67084623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.33138000 0.30737500 1
La La1 1 0.75000000 0.66862000 0.69262500 1
H H2 1 0.75000000 0.02264600 0.07953800 1
H H3 1 0.25000000 0.97735400 0.92046200 1
O O4 1 0.75000000 0.23820100 0.54282300 1
O O5 1 0.25000000 0.76179900 0.45717700 1
O O6 1 0.75000000 0.24596100 0.06295800 1
O O7 1 0.25000000 0.75403900 0.93704200 1
|
# generated using pymatgen
data_LaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49418100
_cell_length_b 3.94023200
_cell_length_c 6.44094125
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.67817860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHO2
_chemical_formula_sum 'La2 H2 O4'
_cell_volume 108.67084624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33138000 0.25000000 0.69262500 1.0
La La1 1 0.66862000 0.75000000 0.30737500 1.0
H H2 1 0.02264600 0.75000000 0.92046200 1.0
H H3 1 0.97735400 0.25000000 0.07953800 1.0
O O4 1 0.23820100 0.75000000 0.45717700 1.0
O O5 1 0.76179900 0.25000000 0.54282300 1.0
O O6 1 0.24596100 0.75000000 0.93704200 1.0
O O7 1 0.75403900 0.25000000 0.06295800 1.0
|
[
[
2.955174,
2.8629995558321135,
1.0672859069843719
],
[
0.9850579999999999,
1.4189536550082944,
4.008906442692009
],
[
0.9850579999999998,
4.184984098427717,
-0.8215432115843909
],
[
2.955174,
0.09696911241269211,
5.897735561260771
],
[
0.9850579999999998,
3.2619876740650118,
2.4566267046311174
],
[
2.955174,
1.019965536775396,
2.619565645045264
],
[
0.9850579999999998,
3.2287597171488898,
-0.6235651168336215
],
[
2.955174,
1.053193493691518,
5.699757466510003
]
] |
[
[
3.940232,
0,
2.412696253348987e-16
],
[
-2.6219401468772186e-16,
4.281953210840408,
-1.3647489003236195
],
[
0,
0,
6.44094125
]
] |
[
57,
57,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.946404
| 3.8407
| 0
| 11
| 11
|
[
"H",
"La",
"O"
] |
mp-1219182
|
mp-1219182
|
SiGe
|
# generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95488924
_cell_length_b 3.95488924
_cell_length_c 3.95488924
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGe
_chemical_formula_sum 'Si1 Ge1'
_cell_volume 43.74092648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ge Ge1 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59305800
_cell_length_b 5.59305800
_cell_length_c 5.59305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGe
_chemical_formula_sum 'Si4 Ge4'
_cell_volume 174.96370600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.00000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge5 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge6 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge7 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.4250345509937317,
2.4218651568058895,
5.932333860000001
]
] |
[
[
3.4250345509937317,
0,
1.9774446200000007
],
[
1.1416781836645773,
3.229153542407853,
1.9774446200000004
],
[
0,
0,
3.95488924
]
] |
[
14,
32
] |
[
1,
1,
1
] | 0.060242
| 0.8585
| 0.060242
| 216
| 216
|
[
"Ge",
"Si"
] |
mp-1184930
|
mp-1184930
|
HoLu3
|
# generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000629
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLu3
_chemical_formula_sum 'Ho2 Lu6'
_cell_volume 239.04289726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.16625800 0.33251600 0.25000000 1
Lu Lu3 1 0.66748400 0.83374200 0.25000000 1
Lu Lu4 1 0.16625800 0.83374200 0.25000000 1
Lu Lu5 1 0.83374200 0.66748400 0.75000000 1
Lu Lu6 1 0.33251600 0.16625800 0.75000000 1
Lu Lu7 1 0.83374200 0.16625800 0.75000000 1
|
# generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLu3
_chemical_formula_sum 'Ho2 Lu6'
_cell_volume 239.04291228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.16625800 0.33251600 0.25000000 1.0
Lu Lu3 1 0.66748400 0.83374200 0.25000000 1.0
Lu Lu4 1 0.16625800 0.83374200 0.25000000 1.0
Lu Lu5 1 0.83374200 0.66748400 0.75000000 1.0
Lu Lu6 1 0.33251600 0.16625800 0.75000000 1.0
Lu Lu7 1 0.83374200 0.16625800 0.75000000 1.0
|
[
[
1.3807870000000015,
4.081488944225449,
4.480708098575854e-7
],
[
4.142361000000001,
2.0407444721127246,
3.5346735590354053
],
[
4.142361000000002,
5.104363133004621,
-1.7716696166455292
],
[
4.142361000000001,
2.0357405666671045,
2.2348607013866936e-7
],
[
4.142361000000002,
5.104363133004622,
1.77167073737189
],
[
1.3807870000000004,
1.0178702833335522,
5.306343623751745
],
[
1.3807870000000015,
4.086492849671069,
3.5346737836201454
],
[
1.3807870000000004,
1.0178702833335513,
1.763003269734325
]
] |
[
[
5.523148,
0,
3.3819527597085527e-16
],
[
2.3439391225316934e-15,
6.122233416338173,
-3.5346726628937843
],
[
0,
0,
7.06934667
]
] |
[
67,
67,
71,
71,
71,
71,
71,
71
] |
[
1,
1,
1
] | 0.002507
| 0
| 0.002507
| 194
| 194
|
[
"Ho",
"Lu"
] |
mp-1247061
|
mp-1247061
|
Mg2Mn3CrS8
|
# generated using pymatgen
data_Mg2Mn3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28006363
_cell_length_b 7.27847870
_cell_length_c 7.27933106
_cell_angle_alpha 59.98355274
_cell_angle_beta 59.99209715
_cell_angle_gamma 59.98519247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3CrS8
_chemical_formula_sum 'Mg2 Mn3 Cr1 S8'
_cell_volume 272.66142890
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87431100 0.87703900 0.87430300 1
Mg Mg1 1 0.12572500 0.12291600 0.12573000 1
Mn Mn2 1 0.50007600 0.50013300 0.49978000 1
Mn Mn3 1 0.49998900 0.49997200 0.99998200 1
Mn Mn4 1 0.00000800 0.49997300 0.50003100 1
Cr Cr5 1 0.49988500 0.00005600 0.50005900 1
S S6 1 0.73501300 0.74356400 0.73490900 1
S S7 1 0.26506100 0.25642600 0.71346500 1
S S8 1 0.26239100 0.71261200 0.26256100 1
S S9 1 0.71346700 0.25638700 0.26514600 1
S S10 1 0.73759600 0.28737400 0.73745600 1
S S11 1 0.28654000 0.74357000 0.73487700 1
S S12 1 0.26497400 0.25640500 0.26514100 1
S S13 1 0.73496600 0.74356800 0.28656100 1
|
# generated using pymatgen
data_Mg2Mn3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27969734
_cell_length_b 7.27969734
_cell_length_c 17.82470207
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3CrS8
_chemical_formula_sum 'Mg6 Mn9 Cr3 S24'
_cell_volume 818.04945344
_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 0.00000000 0.00000000 0.87422400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.45910933 1.0
Mg Mg2 1 0.66666667 0.33333333 0.20755733 1.0
Mg Mg3 1 0.33333333 0.66666667 0.79244267 1.0
Mg Mg4 1 0.33333333 0.66666667 0.54089067 1.0
Mg Mg5 1 0.00000000 1.00000000 0.12577600 1.0
Mn Mn6 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn7 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn8 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn9 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn10 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn12 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn13 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn14 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr15 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr16 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr17 1 0.33333333 0.66666667 0.16666667 1.0
S S18 1 0.81615833 0.18384167 0.91871567 1.0
S S19 1 0.96565000 0.48282500 0.74795100 1.0
S S20 1 0.66666667 0.33333333 0.59569967 1.0
S S21 1 0.51717500 0.03435000 0.74795100 1.0
S S22 1 0.00000000 0.00000000 0.73763367 1.0
S S23 1 0.14949167 0.29898333 0.58538233 1.0
S S24 1 0.85050833 0.14949167 0.41461767 1.0
S S25 1 0.70101667 0.85050833 0.58538233 1.0
S S26 1 0.48282500 0.51717500 0.25204900 1.0
S S27 1 0.63231667 0.81615833 0.08128433 1.0
S S28 1 0.33333333 0.66666667 0.92903300 1.0
S S29 1 0.18384167 0.36768333 0.08128433 1.0
S S30 1 0.66666667 0.33333333 0.07096700 1.0
S S31 1 0.81615833 0.63231667 0.91871567 1.0
S S32 1 0.51717500 0.48282500 0.74795100 1.0
S S33 1 0.36768333 0.18384167 0.91871567 1.0
S S34 1 0.14949167 0.85050833 0.58538233 1.0
S S35 1 0.29898333 0.14949167 0.41461767 1.0
S S36 1 0.00000000 0.00000000 0.26236633 1.0
S S37 1 0.85050833 0.70101667 0.41461767 1.0
S S38 1 0.33333333 0.66666667 0.40430033 1.0
S S39 1 0.48282500 0.96565000 0.25204900 1.0
S S40 1 0.18384167 0.81615833 0.08128433 1.0
S S41 1 0.03435000 0.51717500 0.25204900 1.0
|
[
[
1.056338310995534,
0.7470166128799458,
5.468070454270505
],
[
7.347358408492321,
5.196142456584209,
9.084153272910953
],
[
4.20321717432911,
2.971234819096285,
7.2765936745285185
],
[
1.050606460582482,
2.9717518925499724,
9.096578104658532
],
[
5.252247870568333,
5.9433254839090175,
5.455264952098058
],
[
4.201859905512222,
2.972370003345185,
3.637114295932708
],
[
2.2276010581935237,
1.5749165893373152,
3.4816996343695243
],
[
3.350104316692357,
4.368016631951665,
5.425061076208108
],
[
6.197780027786339,
4.3838854379441505,
7.0937222713403925
],
[
5.233803150753608,
1.7029725046609412,
5.425177455501427
],
[
2.2061204864002772,
1.5595648567985172,
7.458490383687165
],
[
3.1700175263938144,
4.240358922621108,
9.126918805715695
],
[
6.176091455654527,
4.368533705405353,
11.07050945519591
],
[
5.053655432537554,
1.575195927869766,
9.127388246367708
]
] |
[
[
6.303040562629593,
0,
3.637003676479072
],
[
2.1009397910293055,
5.943373030893264,
3.636817613769002
],
[
0,
0,
7.2784787
]
] |
[
12,
12,
25,
25,
25,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.07334
| 0
| 0.049687
| 166
| 166
|
[
"Cr",
"Mg",
"Mn",
"S"
] |
mp-11248
|
mp-11248
|
LiAu3
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07355200
_cell_length_b 4.07355200
_cell_length_c 4.07355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li1 Au3'
_cell_volume 67.59581267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.50000000 0.50000000 0.00000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07355200
_cell_length_b 4.07355200
_cell_length_c 4.07355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li1 Au3'
_cell_volume 67.59581267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.50000000 0.50000000 0.00000000 1.0
Au Au2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.036776,
2.036776,
2.4943312089801497e-16
],
[
2.036776,
0,
2.036776
],
[
-1.2471656044900749e-16,
2.036776,
2.036776
]
] |
[
[
4.073552,
0,
2.4943312089801497e-16
],
[
-2.4943312089801497e-16,
4.073552,
2.4943312089801497e-16
],
[
0,
0,
4.073552
]
] |
[
3,
79,
79,
79
] |
[
1,
1,
1
] | -0.366167
| 0
| 0
| 221
| 221
|
[
"Li",
"Au"
] |
mp-1105665
|
mp-1105665
|
Dy5Si3C
|
# generated using pymatgen
data_Dy5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46429000
_cell_length_b 8.46428986
_cell_length_c 6.38243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Si3C
_chemical_formula_sum 'Dy10 Si6 C2'
_cell_volume 396.00233925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Dy Dy1 1 0.33333300 0.66666700 0.00000000 1
Dy Dy2 1 0.33333300 0.66666700 0.50000000 1
Dy Dy3 1 0.66666700 0.33333300 0.50000000 1
Dy Dy4 1 0.77600300 0.77600300 0.75000000 1
Dy Dy5 1 0.22399700 0.00000000 0.75000000 1
Dy Dy6 1 0.00000000 0.22399700 0.75000000 1
Dy Dy7 1 0.22399700 0.22399700 0.25000000 1
Dy Dy8 1 0.77600300 0.00000000 0.25000000 1
Dy Dy9 1 0.00000000 0.77600300 0.25000000 1
Si Si10 1 0.40716700 0.40716700 0.75000000 1
Si Si11 1 0.59283300 0.00000000 0.75000000 1
Si Si12 1 0.00000000 0.59283300 0.75000000 1
Si Si13 1 0.59283300 0.59283300 0.25000000 1
Si Si14 1 0.40716700 0.00000000 0.25000000 1
Si Si15 1 0.00000000 0.40716700 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Dy5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46428993
_cell_length_b 8.46428993
_cell_length_c 6.38243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Si3C
_chemical_formula_sum 'Dy10 Si6 C2'
_cell_volume 396.00234161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Dy Dy1 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy2 1 0.33333333 0.66666667 0.50000000 1.0
Dy Dy3 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy4 1 0.77600300 0.77600300 0.75000000 1.0
Dy Dy5 1 0.22399700 0.00000000 0.75000000 1.0
Dy Dy6 1 0.00000000 0.22399700 0.75000000 1.0
Dy Dy7 1 0.22399700 0.22399700 0.25000000 1.0
Dy Dy8 1 0.77600300 0.00000000 0.25000000 1.0
Dy Dy9 1 0.00000000 0.77600300 0.25000000 1.0
Si Si10 1 0.40716700 0.40716700 0.75000000 1.0
Si Si11 1 0.59283300 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.59283300 0.75000000 1.0
Si Si13 1 0.59283300 0.59283300 0.25000000 1.0
Si Si14 1 0.40716700 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.40716700 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.354839773799833e-16,
2.4434300412114207,
4.232144977215037
],
[
1.8709679547599663e-15,
4.886860082422841,
9.443007264160679e-8
],
[
3.191215000000002,
4.886860082422841,
9.4430073085696e-8
],
[
3.191215000000001,
2.4434300412114207,
4.232144977215037
],
[
1.5956075,
1.6419629968237026,
7.51630212384287
],
[
1.5956075000000016,
5.688327126810557,
3.2841572720318197
],
[
1.5956075000000023,
7.330290123634261,
-2.3361692525844697
],
[
4.786822500000002,
5.688327126810557,
-3.284157052197759
],
[
4.786822500000001,
1.6419629968237035,
0.9479877996132898
],
[
4.786822500000003,
7.33029012363426,
2.3361695358746903
],
[
1.5956075000000016,
4.34563788486447,
-2.508955091314794
],
[
1.5956075000000012,
2.9846522387697907,
1.7231898123865241
],
[
1.5956075,
2.8472318132630705e-16,
5.01791035057338
],
[
4.786822500000001,
2.9846522387697907,
6.7411001629599046
],
[
4.786822500000002,
4.34563788486447,
2.508955259258585
],
[
4.786822500000003,
7.330290123634261,
-0.7857652789282701
],
[
0,
0,
0
],
[
3.191215,
0,
1.9540556175705104e-16
]
] |
[
[
6.38243,
0,
3.9081112351410207e-16
],
[
2.806451932139949e-15,
7.330290123634261,
-4.23214478835489
],
[
0,
0,
8.46428986
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.581305
| 0
| 0.0442
| 193
| 193
|
[
"C",
"Dy",
"Si"
] |
mp-764744
|
mp-764744
|
V2OF5
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22989997
_cell_length_b 5.43843990
_cell_length_c 5.26447350
_cell_angle_alpha 118.78967193
_cell_angle_beta 119.24441836
_cell_angle_gamma 90.87144092
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V2 O1 F5'
_cell_volume 108.18375841
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.68594100 0.99406900 0.32532500 1
V V1 1 0.15731000 0.47226000 0.31754600 1
O O2 1 0.97073900 0.21862600 0.39389000 1
F F3 1 0.33411000 0.73329600 0.23774000 1
F F4 1 0.39045800 0.20552600 0.20341900 1
F F5 1 0.50391500 0.71091700 0.81928100 1
F F6 1 0.91227800 0.73180300 0.42213800 1
F F7 1 0.80640400 0.22873700 0.81413900 1
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22989997
_cell_length_b 5.26447350
_cell_length_c 5.41293970
_cell_angle_alpha 90.95638044
_cell_angle_beta 118.40933661
_cell_angle_gamma 119.24441836
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V2 O1 F5'
_cell_volume 108.18375846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69187200 0.33125600 0.00593100 1.0
V V1 1 0.68505000 0.84528600 0.52774000 1.0
O O2 1 0.75211300 0.17526400 0.78137400 1.0
F F3 1 0.60081400 0.50444400 0.26670400 1.0
F F4 1 0.18493200 0.99789300 0.79447400 1.0
F F5 1 0.79299800 0.10836400 0.28908300 1.0
F F6 1 0.18047500 0.69033500 0.26819700 1.0
F F7 1 0.57766700 0.58540200 0.77126300 1.0
|
[
[
2.1983139300463233,
1.4392237525949927,
-1.7185309124874866
],
[
0.639464874417561,
3.6725544259908065,
1.0777963062562068
],
[
2.9389651601709255,
0.7614778653814841,
2.342709710597852
],
[
1.2648035593075428,
2.191681921698108,
-0.09562846214252964
],
[
-2.114592041797985,
4.335593342153122,
3.752603663649642
],
[
3.325835862042712,
0.47081424253810916,
-0.41788399126994963
],
[
-1.221169650881121,
2.99933142115966,
0.9420132394310704
],
[
0.9177547829246301,
2.5434240080681216,
2.6859999138600994
]
] |
[
[
4.600068639614949,
0,
-2.4882166720438694
],
[
-2.9715529976252535,
4.3447477256109845,
-0.08787044613975367
],
[
0,
0,
5.412939696395094
]
] |
[
23,
23,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.045049
| 1.8688
| 0.001523
| 1
| 1
|
[
"V",
"O",
"F"
] |
mp-867514
|
mp-867514
|
BaTbMn2O5
|
# generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98540500
_cell_length_b 3.98540500
_cell_length_c 7.82875400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O5
_chemical_formula_sum 'Ba1 Tb1 Mn2 O5'
_cell_volume 124.34764632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.00000000 0.26584700 1
Mn Mn3 1 0.00000000 0.00000000 0.73415300 1
O O4 1 0.00000000 0.50000000 0.68054500 1
O O5 1 0.50000000 0.00000000 0.68054500 1
O O6 1 0.00000000 0.50000000 0.31945500 1
O O7 1 0.50000000 0.00000000 0.31945500 1
O O8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98540500
_cell_length_b 3.98540500
_cell_length_c 7.82875400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O5
_chemical_formula_sum 'Ba1 Tb1 Mn2 O5'
_cell_volume 124.34764632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.26584700 1.0
Mn Mn3 1 0.00000000 0.00000000 0.73415300 1.0
O O4 1 0.00000000 0.50000000 0.68054500 1.0
O O5 1 0.50000000 0.00000000 0.68054500 1.0
O O6 1 0.00000000 0.50000000 0.31945500 1.0
O O7 1 0.50000000 0.00000000 0.31945500 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9927024999999998,
1.9927025,
2.440356738277929e-16
],
[
1.9927024999999998,
1.9927025,
3.9143770000000004
],
[
0,
0,
2.081250764638
],
[
0,
0,
5.747503235361999
],
[
-1.2201783691389644e-16,
1.9927025,
5.327819390929999
],
[
1.9927025,
0,
5.327819390929999
],
[
-1.2201783691389644e-16,
1.9927025,
2.50093460907
],
[
1.9927025,
0,
2.50093460907
],
[
0,
0,
0
]
] |
[
[
3.985405,
0,
2.440356738277929e-16
],
[
-2.440356738277929e-16,
3.985405,
2.440356738277929e-16
],
[
0,
0,
7.828754
]
] |
[
56,
65,
25,
25,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.791647
| 0
| 0.002588
| 123
| 123
|
[
"Ba",
"Mn",
"O",
"Tb"
] |
mp-1020712
|
mp-1020712
|
ZnSiN2
|
# generated using pymatgen
data_ZnSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06873500
_cell_length_b 5.29118800
_cell_length_c 6.31269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiN2
_chemical_formula_sum 'Zn4 Si4 N8'
_cell_volume 169.30416981
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.99446200 0.91697400 0.37593700 1
Zn Zn1 1 0.49446200 0.08302600 0.62406300 1
Zn Zn2 1 0.49446200 0.58302600 0.87593700 1
Zn Zn3 1 0.99446200 0.41697400 0.12406300 1
Si Si4 1 0.49387500 0.57197400 0.37492500 1
Si Si5 1 0.99387500 0.42802600 0.62507500 1
Si Si6 1 0.99387500 0.92802600 0.87492500 1
Si Si7 1 0.49387500 0.07197400 0.12507500 1
N N8 1 0.14865100 0.55573100 0.40175100 1
N N9 1 0.64865100 0.44426900 0.59824900 1
N N10 1 0.64865100 0.94426900 0.90175100 1
N N11 1 0.14865100 0.05573100 0.09824900 1
N N12 1 0.08901200 0.60903700 0.84714100 1
N N13 1 0.58901200 0.39096300 0.15285900 1
N N14 1 0.58901200 0.89096300 0.34714100 1
N N15 1 0.08901200 0.10903700 0.65285900 1
|
# generated using pymatgen
data_ZnSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06873500
_cell_length_b 5.29118800
_cell_length_c 6.31269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiN2
_chemical_formula_sum 'Zn4 Si4 N8'
_cell_volume 169.30416981
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.99446200 0.91697400 0.37593700 1.0
Zn Zn1 1 0.49446200 0.08302600 0.62406300 1.0
Zn Zn2 1 0.49446200 0.58302600 0.87593700 1.0
Zn Zn3 1 0.99446200 0.41697400 0.12406300 1.0
Si Si4 1 0.49387500 0.57197400 0.37492500 1.0
Si Si5 1 0.99387500 0.42802600 0.62507500 1.0
Si Si6 1 0.99387500 0.92802600 0.87492500 1.0
Si Si7 1 0.49387500 0.07197400 0.12507500 1.0
N N8 1 0.14865100 0.55573100 0.40175100 1.0
N N9 1 0.64865100 0.44426900 0.59824900 1.0
N N10 1 0.64865100 0.94426900 0.90175100 1.0
N N11 1 0.14865100 0.05573100 0.09824900 1.0
N N12 1 0.08901200 0.60903700 0.84714100 1.0
N N13 1 0.58901200 0.39096300 0.15285900 1.0
N N14 1 0.58901200 0.89096300 0.34714100 1.0
N N15 1 0.08901200 0.10903700 0.65285900 1.0
|
[
[
5.04066434557,
4.851881825112,
2.3731759961520007
],
[
2.50629684557,
0.439306174888,
3.9395200038480005
],
[
2.50629684557,
3.0849001748880003,
5.529523996152
],
[
5.04066434557,
2.206287825112,
0.7831720038480005
],
[
2.503321498125,
3.026421965112,
2.3667875478000004
],
[
5.037688998125,
2.264766034888,
3.9459084522000007
],
[
5.037688998125,
4.910360034888,
5.5231355478
],
[
2.503321498125,
0.38082796511199996,
0.7895604522000002
],
[
0.7534725264849998,
2.940477198428,
2.5361319306960004
],
[
3.287840026485,
2.350710801572,
3.7765640693040003
],
[
3.2878400264849996,
4.996304801572,
5.692479930696
],
[
0.7534725264850001,
0.29488319842800004,
0.6202160693040001
],
[
0.45117823981999977,
3.222529265956,
5.347743602136
],
[
2.98554573982,
2.068658734044,
0.9649523978640002
],
[
2.9855457398199996,
4.714252734044,
2.191395602136
],
[
0.45117823981999994,
0.576935265956,
4.121300397864
]
] |
[
[
5.068735,
0,
3.10370504673808e-16
],
[
-3.239918223943443e-16,
5.291188,
3.239918223943443e-16
],
[
0,
0,
6.312696
]
] |
[
30,
30,
30,
30,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.962576
| 3.2383
| 0
| 33
| 33
|
[
"N",
"Si",
"Zn"
] |
mp-1219785
|
mp-1219785
|
PrSmCo17
|
# generated using pymatgen
data_PrSmCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30374744
_cell_length_b 6.30374744
_cell_length_c 6.30374717
_cell_angle_alpha 83.24391448
_cell_angle_beta 83.24391448
_cell_angle_gamma 83.24393016
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmCo17
_chemical_formula_sum 'Pr1 Sm1 Co17'
_cell_volume 245.65438519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65459800 0.65459800 0.65459800 1
Sm Sm1 1 0.34407500 0.34407500 0.34407500 1
Co Co2 1 0.28423900 0.71549200 0.00072200 1
Co Co3 1 0.71549200 0.00072200 0.28423900 1
Co Co4 1 0.00072200 0.28423900 0.71549200 1
Co Co5 1 0.28423900 0.00072200 0.71549200 1
Co Co6 1 0.00072200 0.71549200 0.28423900 1
Co Co7 1 0.71549200 0.28423900 0.00072200 1
Co Co8 1 0.34329600 0.34329600 0.85164000 1
Co Co9 1 0.34329600 0.85164000 0.34329600 1
Co Co10 1 0.85164000 0.34329600 0.34329600 1
Co Co11 1 0.65568500 0.65568500 0.14852300 1
Co Co12 1 0.65568500 0.14852300 0.65568500 1
Co Co13 1 0.14852300 0.65568500 0.65568500 1
Co Co14 1 0.00097800 0.00097800 0.49952500 1
Co Co15 1 0.00097800 0.49952500 0.00097800 1
Co Co16 1 0.49952500 0.00097800 0.00097800 1
Co Co17 1 0.90437600 0.90437600 0.90437600 1
Co Co18 1 0.09643900 0.09643900 0.09643900 1
|
# generated using pymatgen
data_PrSmCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37405927
_cell_length_b 8.37405927
_cell_length_c 12.13509300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmCo17
_chemical_formula_sum 'Pr3 Sm3 Co51'
_cell_volume 736.96319930
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.33333333 0.66666667 0.32126467 1.0
Pr Pr1 1 0.00000000 0.00000000 0.65459800 1.0
Pr Pr2 1 0.66666667 0.33333333 0.98793133 1.0
Sm Sm3 1 0.33333333 0.66666667 0.01074167 1.0
Sm Sm4 1 0.00000000 0.00000000 0.34407500 1.0
Sm Sm5 1 0.66666667 0.33333333 0.67740833 1.0
Co Co6 1 0.28408800 0.99942900 0.00015100 1.0
Co Co7 1 0.71534100 0.71591200 0.00015100 1.0
Co Co8 1 0.00057100 0.28465900 0.00015100 1.0
Co Co9 1 0.28408800 0.28465900 0.00015100 1.0
Co Co10 1 0.00057100 0.71591200 0.00015100 1.0
Co Co11 1 0.71534100 0.99942900 0.00015100 1.0
Co Co12 1 0.16388533 0.32777067 0.17941067 1.0
Co Co13 1 0.16388533 0.83611467 0.17941067 1.0
Co Co14 1 0.67222933 0.83611467 0.17941067 1.0
Co Co15 1 0.50238733 0.00477467 0.15329767 1.0
Co Co16 1 0.50238733 0.49761267 0.15329767 1.0
Co Co17 1 0.99522533 0.49761267 0.15329767 1.0
Co Co18 1 0.16715100 0.33430200 0.83382700 1.0
Co Co19 1 0.16715100 0.83284900 0.83382700 1.0
Co Co20 1 0.66569800 0.83284900 0.83382700 1.0
Co Co21 1 0.33333333 0.66666667 0.57104267 1.0
Co Co22 1 0.33333333 0.66666667 0.76310567 1.0
Co Co23 1 0.95075467 0.33276233 0.33348433 1.0
Co Co24 1 0.38200767 0.04924533 0.33348433 1.0
Co Co25 1 0.66723767 0.61799233 0.33348433 1.0
Co Co26 1 0.95075467 0.61799233 0.33348433 1.0
Co Co27 1 0.66723767 0.04924533 0.33348433 1.0
Co Co28 1 0.38200767 0.33276233 0.33348433 1.0
Co Co29 1 0.83055200 0.66110400 0.51274400 1.0
Co Co30 1 0.83055200 0.16944800 0.51274400 1.0
Co Co31 1 0.33889600 0.16944800 0.51274400 1.0
Co Co32 1 0.16905400 0.33810800 0.48663100 1.0
Co Co33 1 0.16905400 0.83094600 0.48663100 1.0
Co Co34 1 0.66189200 0.83094600 0.48663100 1.0
Co Co35 1 0.83381767 0.66763533 0.16716033 1.0
Co Co36 1 0.83381767 0.16618233 0.16716033 1.0
Co Co37 1 0.33236467 0.16618233 0.16716033 1.0
Co Co38 1 0.00000000 0.00000000 0.90437600 1.0
Co Co39 1 0.00000000 0.00000000 0.09643900 1.0
Co Co40 1 0.61742133 0.66609567 0.66681767 1.0
Co Co41 1 0.04867433 0.38257867 0.66681767 1.0
Co Co42 1 0.33390433 0.95132567 0.66681767 1.0
Co Co43 1 0.61742133 0.95132567 0.66681767 1.0
Co Co44 1 0.33390433 0.38257867 0.66681767 1.0
Co Co45 1 0.04867433 0.66609567 0.66681767 1.0
Co Co46 1 0.49721867 0.99443733 0.84607733 1.0
Co Co47 1 0.49721867 0.50278133 0.84607733 1.0
Co Co48 1 0.00556267 0.50278133 0.84607733 1.0
Co Co49 1 0.83572067 0.67144133 0.81996433 1.0
Co Co50 1 0.83572067 0.16427933 0.81996433 1.0
Co Co51 1 0.32855867 0.16427933 0.81996433 1.0
Co Co52 1 0.50048433 0.00096867 0.50049367 1.0
Co Co53 1 0.50048433 0.49951567 0.50049367 1.0
Co Co54 1 0.99903133 0.49951567 0.50049367 1.0
Co Co55 1 0.66666667 0.33333333 0.23770933 1.0
Co Co56 1 0.66666667 0.33333333 0.42977233 1.0
|
[
[
2.389800496435671,
2.1501960167899803,
2.6896208809422015
],
[
4.538276821282353,
4.083263334644756,
5.107641462215081
],
[
2.252643306121444,
4.455754312869101,
7.040986311639848
],
[
6.4429228717790545,
1.7711187785388727,
5.464020469202217
],
[
5.139091447841263,
6.220703919681583,
3.0653239167952853
],
[
6.727084931005808,
4.455754312869101,
3.0653239167952857
],
[
2.439458875046858,
6.220703919681583,
5.464020469202217
],
[
4.668113819689095,
1.771118778538872,
7.040986311639848
],
[
4.543666641221796,
4.0881127642863895,
1.909235428588354
],
[
1.3614464118330167,
4.08811276428639,
4.736724165447574
],
[
4.208707631462872,
0.9235704513898634,
4.736724165447574
],
[
2.3822796565458453,
2.143429226006341,
5.8781775112548065
],
[
5.5571005966519,
2.143429226006342,
3.0572632430368367
],
[
2.716459820583102,
5.300613354260491,
3.0572632430368367
],
[
6.912129262569866,
6.219110268862252,
4.63659923124686
],
[
3.7912379985811344,
6.219110268862252,
7.409595523708172
],
[
6.583625710962525,
3.115556225797666,
7.409595523708172
],
[
0.661612505634491,
0.5952783826078755,
0.7446173071355036
],
[
6.251644536974051,
5.6248465936119985,
7.0359654339147335
]
] |
[
[
6.259974012457664,
0,
0.7415909591285827
],
[
0.6589219303442617,
6.2251985130079746,
0.7415909591285827
],
[
0,
0,
6.30374717
]
] |
[
59,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.05147
| 0
| 0.001915
| 160
| 160
|
[
"Co",
"Pr",
"Sm"
] |
mp-1103973
|
mp-1103973
|
Cr2CuO4
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92625371
_cell_length_b 5.92629044
_cell_length_c 5.92628632
_cell_angle_alpha 92.77243569
_cell_angle_beta 118.41258957
_cell_angle_gamma 118.41256827
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr4 Cu2 O8'
_cell_volume 150.51427845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000500 0.87500200 0.62499500 1
Cr Cr1 1 0.74999300 0.37499100 0.62499600 1
Cr Cr2 1 0.74999600 0.37500400 0.12499900 1
Cr Cr3 1 0.25000500 0.37500400 0.62500800 1
Cu Cu4 1 0.50000000 0.74999800 0.25000200 1
Cu Cu5 1 0.00000100 0.00000200 0.99999900 1
O O6 1 0.21939400 0.59891900 0.37952500 1
O O7 1 0.78060600 0.16013000 0.37952400 1
O O8 1 0.71941200 0.58989700 0.87048700 1
O O9 1 0.28058900 0.15107500 0.87048600 1
O O10 1 0.78060600 0.62047500 0.40108100 1
O O11 1 0.21939500 0.62047600 0.83987000 1
O O12 1 0.28058800 0.12951300 0.41010200 1
O O13 1 0.71941100 0.12951400 0.84892500 1
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06789200
_cell_length_b 6.06789200
_cell_length_c 8.17583300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr8 Cu4 O16'
_cell_volume 301.02855703
_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
Cr Cr0 1 0.00000000 0.25000000 0.62500000 1.0
Cr Cr1 1 0.50000000 0.25000000 0.12500000 1.0
Cr Cr2 1 0.75000000 0.00000000 0.37500000 1.0
Cr Cr3 1 0.75000000 0.50000000 0.87500000 1.0
Cr Cr4 1 0.50000000 0.75000000 0.12500000 1.0
Cr Cr5 1 0.00000000 0.75000000 0.62500000 1.0
Cr Cr6 1 0.25000000 0.50000000 0.87500000 1.0
Cr Cr7 1 0.25000000 0.00000000 0.37500000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.21939550 0.37952700 1.0
O O13 1 0.50000000 0.28060450 0.87952700 1.0
O O14 1 0.50000000 0.21939550 0.37047300 1.0
O O15 1 0.50000000 0.78060450 0.37047300 1.0
O O16 1 0.78060450 0.00000000 0.62047300 1.0
O O17 1 0.71939550 0.50000000 0.12047300 1.0
O O18 1 0.28060450 0.00000000 0.12952700 1.0
O O19 1 0.71939550 0.00000000 0.12952700 1.0
O O20 1 0.50000000 0.71939550 0.87952700 1.0
O O21 1 0.00000000 0.78060450 0.37952700 1.0
O O22 1 0.00000000 0.71939550 0.87047300 1.0
O O23 1 0.00000000 0.28060450 0.87047300 1.0
O O24 1 0.28060450 0.50000000 0.12047300 1.0
O O25 1 0.21939550 0.00000000 0.62047300 1.0
O O26 1 0.78060450 0.50000000 0.62952700 1.0
O O27 1 0.21939550 0.50000000 0.62952700 1.0
|
[
[
2.563503011898996,
1.8271585189555875,
1.624896681111543
],
[
1.6378266465302451,
4.263498188116206,
-2.7481234917620467
],
[
-0.04270316060293797,
1.8272218621400627,
3.034774211934651
],
[
2.563546706080549,
1.827221862140063,
-1.3382566650189753
],
[
-0.08537806632214998,
3.654424234069519,
0.14334095187926638
],
[
3.361089378925958,
4.8725429068469825,
0.28664070841669903
],
[
1.6817854273305455,
0.7802467287097716,
3.1043634410137773
],
[
0.8694472506476865,
2.9182594892019593,
-1.4588364162276446
],
[
4.25764416657914,
0.7361208918936918,
-1.2177683880733496
],
[
3.445241193870532,
2.8743041917286973,
0.14541906880838198
],
[
0.9419022869354318,
3.023297106720095,
1.7454951658205822
],
[
3.229048663805009,
3.023297106720095,
-2.817719315124684
],
[
1.89784687485141,
0.6310637841649486,
0.1412298370479561
],
[
4.1851704735219295,
0.6310637841649486,
1.5044114158518236
]
] |
[
[
5.212405910060593,
0,
-2.8198272302450267
],
[
-1.8513150213587677,
4.872552651952287,
-2.819813181920549
],
[
0,
0,
5.926290440000001
]
] |
[
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.93637
| 0
| 0.02342
| 141
| 141
|
[
"Cr",
"Cu",
"O"
] |
mp-571586
|
mp-571586
|
Nd(SiOs)2
|
# generated using pymatgen
data_Nd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77525761
_cell_length_b 5.77525761
_cell_length_c 5.77525761
_cell_angle_alpha 137.18926812
_cell_angle_beta 137.18926812
_cell_angle_gamma 62.14696917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiOs)2
_chemical_formula_sum 'Nd1 Si2 Os2'
_cell_volume 87.90316432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.36768900 0.36768900 0.00000000 1
Si Si2 1 0.63231100 0.63231100 0.00000000 1
Os Os3 1 0.25000000 0.75000000 0.50000000 1
Os Os4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Nd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21552200
_cell_length_b 4.21552200
_cell_length_c 9.89308599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiOs)2
_chemical_formula_sum 'Nd2 Si4 Os4'
_cell_volume 175.80632821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.00000000 0.00000000 0.63231100 1.0
Si Si3 1 0.50000000 0.50000000 0.86768900 1.0
Si Si4 1 0.50000000 0.50000000 0.13231100 1.0
Si Si5 1 0.00000000 0.00000000 0.36768900 1.0
Os Os6 1 0.00000000 0.50000000 0.75000000 1.0
Os Os7 1 0.50000000 0.00000000 0.75000000 1.0
Os Os8 1 0.50000000 0.00000000 0.25000000 1.0
Os Os9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2213301446736824,
1.4259445875884396,
3.115608276028747
],
[
2.1003089162546624,
2.4521822739397527,
-0.4173780307250884
],
[
0.528858194665011,
2.908595146146145,
1.3491151226763691
],
[
2.7927808662633344,
0.9695317153820482,
1.3491151226272913
]
] |
[
[
3.9247422020624954,
0,
-1.5385136823972476
],
[
-0.6031031411341508,
3.878126861528193,
-1.5385136822990915
],
[
0,
0,
5.77525761
]
] |
[
60,
14,
14,
76,
76
] |
[
1,
1,
1
] | -0.696276
| 0
| 0
| 139
| 139
|
[
"Nd",
"Si",
"Os"
] |
mp-865714
|
mp-865714
|
Li2HgAu
|
# generated using pymatgen
data_Li2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56646731
_cell_length_b 4.56646731
_cell_length_c 4.56646731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgAu
_chemical_formula_sum 'Li2 Hg1 Au1'
_cell_volume 67.33270481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45796000
_cell_length_b 6.45796000
_cell_length_c 6.45796000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgAu
_chemical_formula_sum 'Li8 Hg4 Au4'
_cell_volume 269.33081949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 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
|
[
[
3.9546766960111888,
2.796378709149923,
6.849700965
],
[
1.3182255653370627,
0.9321262363833073,
2.283233655
],
[
0,
0,
0
],
[
2.636451130674126,
1.8642524727666159,
4.56646731
]
] |
[
[
3.954676696011189,
0,
2.2832336550000005
],
[
1.3182255653370623,
3.728504945533231,
2.2832336550000005
],
[
0,
0,
4.566467309999999
]
] |
[
3,
3,
80,
79
] |
[
1,
1,
1
] | -0.459264
| 0
| 0
| 225
| 225
|
[
"Li",
"Hg",
"Au"
] |
mp-1217132
|
mp-1217132
|
Ti2VTe4
|
# generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39650799
_cell_length_b 7.39650799
_cell_length_c 6.98979859
_cell_angle_alpha 62.50263625
_cell_angle_beta 62.50263625
_cell_angle_gamma 30.42121860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VTe4
_chemical_formula_sum 'Ti2 V1 Te4'
_cell_volume 170.02690794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00199700 0.00199700 0.99694300 1
Ti Ti1 1 0.24937900 0.24937900 0.70636500 1
V V2 1 0.74914100 0.74914100 0.29482400 1
Te Te3 1 0.10978900 0.10978900 0.54545300 1
Te Te4 1 0.89128600 0.89128600 0.44852100 1
Te Te5 1 0.36254800 0.36254800 0.97067000 1
Te Te6 1 0.63585900 0.63585900 0.03722400 1
|
# generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27478600
_cell_length_b 3.88121200
_cell_length_c 6.98979859
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.58549553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VTe4
_chemical_formula_sum 'Ti4 V2 Te8'
_cell_volume 340.05381559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00199700 0.00000000 0.00305700 1.0
Ti Ti1 1 0.24937900 0.00000000 0.29363500 1.0
Ti Ti2 1 0.50199700 0.50000000 0.00305700 1.0
Ti Ti3 1 0.74937900 0.50000000 0.29363500 1.0
V V4 1 0.24914100 0.50000000 0.70517600 1.0
V V5 1 0.74914100 0.00000000 0.70517600 1.0
Te Te6 1 0.10978900 0.00000000 0.45454700 1.0
Te Te7 1 0.39128600 0.50000000 0.55147900 1.0
Te Te8 1 0.36254800 0.00000000 0.02933000 1.0
Te Te9 1 0.13585900 0.50000000 0.96277600 1.0
Te Te10 1 0.60978900 0.50000000 0.45454700 1.0
Te Te11 1 0.89128600 0.00000000 0.55147900 1.0
Te Te12 1 0.86254800 0.50000000 0.02933000 1.0
Te Te13 1 0.63585900 0.00000000 0.96277600 1.0
|
[
[
2.862983602387429,
6.119007833313505,
3.1333157479086147
],
[
2.1914493030702458,
4.335506611891046,
0.663466531911249
],
[
0.6808308016115963,
1.8095621970853097,
2.504041004751446
],
[
2.8554426600733636,
3.347865604858403,
3.1055807677576173
],
[
0.01359925086685741,
2.752919186358303,
0.050016952411531125
],
[
1.5356853636914196,
5.957750175849995,
-1.7483805668906833
],
[
1.331134553162208,
0.2284723876763888,
4.895805971277447
]
] |
[
[
3.745245104378245,
0,
-1.018305300035951
],
[
-0.877464656973741,
6.1377709992582385,
-3.2272445313599123
],
[
0,
0,
7.396507989999999
]
] |
[
22,
22,
23,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.821871
| 0
| 0.0314
| 8
| 8
|
[
"Te",
"Ti",
"V"
] |
mp-865317
|
mp-865317
|
Tm2CuPt
|
# generated using pymatgen
data_Tm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84656928
_cell_length_b 4.84656928
_cell_length_c 4.84656928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuPt
_chemical_formula_sum 'Tm2 Cu1 Pt1'
_cell_volume 80.49859057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85408401
_cell_length_b 6.85408401
_cell_length_c 6.85408401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuPt
_chemical_formula_sum 'Tm8 Cu4 Pt4'
_cell_volume 321.99436324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.197252117681256,
2.967905434762013,
7.26985392
],
[
1.3990840392270854,
0.9893018115873381,
2.4232846400000003
],
[
2.7981680784541707,
1.9786036231746753,
4.84656928
],
[
0,
0,
0
]
] |
[
[
4.197252117681256,
0,
2.4232846400000003
],
[
1.3990840392270854,
3.9572072463493506,
2.4232846400000003
],
[
0,
0,
4.84656928
]
] |
[
69,
69,
29,
78
] |
[
1,
1,
1
] | -0.816853
| 0
| 0
| 225
| 225
|
[
"Cu",
"Pt",
"Tm"
] |
mp-1213785
|
mp-1213785
|
CeSiRh
|
# generated using pymatgen
data_CeSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31963400
_cell_length_b 6.31963400
_cell_length_c 6.31963400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiRh
_chemical_formula_sum 'Ce4 Si4 Rh4'
_cell_volume 252.39211378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.36677500 0.36677500 0.36677500 1
Ce Ce1 1 0.13322500 0.63322500 0.86677500 1
Ce Ce2 1 0.63322500 0.86677500 0.13322500 1
Ce Ce3 1 0.86677500 0.13322500 0.63322500 1
Si Si4 1 0.67026900 0.67026900 0.67026900 1
Si Si5 1 0.82973100 0.32973100 0.17026900 1
Si Si6 1 0.32973100 0.17026900 0.82973100 1
Si Si7 1 0.17026900 0.82973100 0.32973100 1
Rh Rh8 1 0.07019900 0.07019900 0.07019900 1
Rh Rh9 1 0.42980100 0.92980100 0.57019900 1
Rh Rh10 1 0.92980100 0.57019900 0.42980100 1
Rh Rh11 1 0.57019900 0.42980100 0.92980100 1
|
# generated using pymatgen
data_CeSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31963400
_cell_length_b 6.31963400
_cell_length_c 6.31963400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiRh
_chemical_formula_sum 'Ce4 Si4 Rh4'
_cell_volume 252.39211378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.36677500 0.36677500 0.36677500 1.0
Ce Ce1 1 0.13322500 0.63322500 0.86677500 1.0
Ce Ce2 1 0.63322500 0.86677500 0.13322500 1.0
Ce Ce3 1 0.86677500 0.13322500 0.63322500 1.0
Si Si4 1 0.67026900 0.67026900 0.67026900 1.0
Si Si5 1 0.82973100 0.32973100 0.17026900 1.0
Si Si6 1 0.32973100 0.17026900 0.82973100 1.0
Si Si7 1 0.17026900 0.82973100 0.32973100 1.0
Rh Rh8 1 0.07019900 0.07019900 0.07019900 1.0
Rh Rh9 1 0.42980100 0.92980100 0.57019900 1.0
Rh Rh10 1 0.92980100 0.57019900 0.42980100 1.0
Rh Rh11 1 0.57019900 0.42980100 0.92980100 1.0
|
[
[
2.31788376035,
2.31788376035,
2.3178837603500004
],
[
0.8419332396499998,
4.00175023965,
5.477700760349999
],
[
4.00175023965,
5.477700760349999,
0.8419332396500007
],
[
5.477700760349999,
0.84193323965,
4.001750239650001
],
[
4.235854761546,
4.235854761546,
4.235854761546
],
[
5.243596238454,
2.083779238454,
1.0760377615460004
],
[
2.083779238454,
1.076037761546,
5.243596238454
],
[
1.0760377615459997,
5.243596238454,
2.0837792384540004
],
[
0.44363198716599994,
0.44363198716599994,
0.443631987166
],
[
2.7161850128339995,
5.876002012833999,
3.6034489871660003
],
[
5.876002012833999,
3.603448987166,
2.7161850128340004
],
[
3.603448987166,
2.716185012834,
5.876002012834
]
] |
[
[
6.319634,
0,
3.869659774941392e-16
],
[
-3.869659774941392e-16,
6.319634,
3.869659774941392e-16
],
[
0,
0,
6.319634
]
] |
[
58,
58,
58,
58,
14,
14,
14,
14,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.876796
| 0
| 0.069456
| 198
| 198
|
[
"Ce",
"Rh",
"Si"
] |
mp-972051
|
mp-972051
|
YbGa2Pd
|
# generated using pymatgen
data_YbGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40968325
_cell_length_b 5.40968325
_cell_length_c 6.88381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.60036622
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Pd
_chemical_formula_sum 'Yb2 Ga4 Pd2'
_cell_volume 150.64492263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58362600 0.41637400 0.25000000 1
Yb Yb1 1 0.41637400 0.58362600 0.75000000 1
Ga Ga2 1 0.86743900 0.13256100 0.05624200 1
Ga Ga3 1 0.13256100 0.86743900 0.55624200 1
Ga Ga4 1 0.13256100 0.86743900 0.94375800 1
Ga Ga5 1 0.86743900 0.13256100 0.44375800 1
Pd Pd6 1 0.29641600 0.70358400 0.25000000 1
Pd Pd7 1 0.70358400 0.29641600 0.75000000 1
|
# generated using pymatgen
data_YbGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43507600
_cell_length_b 9.86857600
_cell_length_c 6.88381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Pd
_chemical_formula_sum 'Yb4 Ga8 Pd4'
_cell_volume 301.28984543
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.41637400 0.75000000 1.0
Yb Yb1 1 0.50000000 0.08362600 0.25000000 1.0
Yb Yb2 1 0.50000000 0.91637400 0.75000000 1.0
Yb Yb3 1 0.00000000 0.58362600 0.25000000 1.0
Ga Ga4 1 0.00000000 0.13256100 0.55624200 1.0
Ga Ga5 1 0.50000000 0.36743900 0.05624200 1.0
Ga Ga6 1 0.50000000 0.36743900 0.44375800 1.0
Ga Ga7 1 0.00000000 0.13256100 0.94375800 1.0
Ga Ga8 1 0.50000000 0.63256100 0.55624200 1.0
Ga Ga9 1 0.00000000 0.86743900 0.05624200 1.0
Ga Ga10 1 0.00000000 0.86743900 0.44375800 1.0
Ga Ga11 1 0.50000000 0.63256100 0.94375800 1.0
Pd Pd12 1 0.50000000 0.20358400 0.75000000 1.0
Pd Pd13 1 0.00000000 0.29641600 0.25000000 1.0
Pd Pd14 1 0.00000000 0.70358400 0.75000000 1.0
Pd Pd15 1 0.50000000 0.79641600 0.25000000 1.0
|
[
[
1.0271134036225341e-16,
4.10901846462222,
5.16285825
],
[
2.2175380006184584,
0.8252695368166544,
1.7209527500000008
],
[
-4.708817797157225e-17,
1.3081883035174777,
6.496651701738
],
[
2.217538000618459,
3.626099697921397,
3.054746201738001
],
[
2.217538000618459,
3.626099697921397,
0.3871592982620014
],
[
-4.708817797157225e-17,
1.3081883035174777,
3.8290647982620003
],
[
2.2175380006184584,
2.0090841769698633,
5.162858250000001
],
[
7.250373134419217e-17,
2.925203824469011,
1.7209527500000006
]
] |
[
[
4.435076001236917,
0,
1.2563547799516406e-15
],
[
-2.2175380006184584,
4.934288001438874,
3.3124756382567745e-16
],
[
0,
0,
6.883811
]
] |
[
70,
70,
31,
31,
31,
31,
46,
46
] |
[
1,
1,
1
] | -0.749666
| 0
| 0
| 63
| 63
|
[
"Ga",
"Pd",
"Yb"
] |
mp-3204
|
mp-3204
|
YbSnPd
|
# generated using pymatgen
data_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54933300
_cell_length_b 7.23642900
_cell_length_c 8.19801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnPd
_chemical_formula_sum 'Yb4 Sn4 Pd4'
_cell_volume 269.88630487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.52848200 0.18203600 1
Yb Yb1 1 0.75000000 0.47151800 0.81796400 1
Yb Yb2 1 0.25000000 0.02848200 0.31796400 1
Yb Yb3 1 0.75000000 0.97151800 0.68203600 1
Sn Sn4 1 0.25000000 0.15750700 0.93506700 1
Sn Sn5 1 0.75000000 0.34249300 0.43506700 1
Sn Sn6 1 0.25000000 0.65750700 0.56493300 1
Sn Sn7 1 0.75000000 0.84249300 0.06493300 1
Pd Pd8 1 0.75000000 0.22540100 0.11948700 1
Pd Pd9 1 0.25000000 0.27459900 0.61948700 1
Pd Pd10 1 0.75000000 0.72540100 0.38051300 1
Pd Pd11 1 0.25000000 0.77459900 0.88051300 1
|
# generated using pymatgen
data_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54933300
_cell_length_b 7.23642900
_cell_length_c 8.19801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnPd
_chemical_formula_sum 'Yb4 Sn4 Pd4'
_cell_volume 269.88630487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.52848200 0.81796400 1.0
Yb Yb1 1 0.75000000 0.47151800 0.18203600 1.0
Yb Yb2 1 0.25000000 0.02848200 0.68203600 1.0
Yb Yb3 1 0.75000000 0.97151800 0.31796400 1.0
Sn Sn4 1 0.25000000 0.15750700 0.06493300 1.0
Sn Sn5 1 0.75000000 0.34249300 0.56493300 1.0
Sn Sn6 1 0.25000000 0.65750700 0.43506700 1.0
Sn Sn7 1 0.75000000 0.84249300 0.93506700 1.0
Pd Pd8 1 0.75000000 0.22540100 0.88051300 1.0
Pd Pd9 1 0.25000000 0.27459900 0.38051300 1.0
Pd Pd10 1 0.75000000 0.72540100 0.61948700 1.0
Pd Pd11 1 0.25000000 0.77459900 0.11948700 1.0
|
[
[
1.1373332499999997,
3.824322470778,
1.4923342226120004
],
[
3.4119997499999997,
3.412106529222,
6.705682777388001
],
[
1.13733325,
0.206107970778,
2.6066742773880005
],
[
3.411999749999999,
7.030321029222,
5.5913427226120005
],
[
1.13733325,
1.139788222503,
7.665695162139
],
[
3.4119997499999997,
2.478426277497,
3.5666866621390003
],
[
1.1373332499999997,
4.758002722503,
4.631330337861001
],
[
3.411999749999999,
6.096640777497001,
0.5323218378610006
],
[
3.4119997499999997,
1.6310983330289999,
0.9795564572790003
],
[
1.1373332499999997,
1.987116166971,
5.078564957279
],
[
3.411999749999999,
5.249312833029,
3.1194520427210004
],
[
1.1373332499999995,
5.605330666971001,
7.218460542721
]
] |
[
[
4.549333,
0,
2.785663048352713e-16
],
[
-4.431034806053541e-16,
7.236429,
4.431034806053541e-16
],
[
0,
0,
8.198017
]
] |
[
70,
70,
70,
70,
50,
50,
50,
50,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.872737
| 0
| 0
| 62
| 62
|
[
"Yb",
"Sn",
"Pd"
] |
mp-16490
|
mp-16490
|
Lu2Al3Co
|
# generated using pymatgen
data_Lu2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43982866
_cell_length_b 5.43982866
_cell_length_c 8.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000800
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Al3Co
_chemical_formula_sum 'Lu4 Al6 Co2'
_cell_volume 217.53811835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.94450200 1
Lu Lu1 1 0.33333300 0.66666700 0.05549800 1
Lu Lu2 1 0.33333300 0.66666700 0.44450200 1
Lu Lu3 1 0.66666700 0.33333300 0.55549800 1
Al Al4 1 0.32514200 0.16257100 0.25000000 1
Al Al5 1 0.83742900 0.16257100 0.25000000 1
Al Al6 1 0.83742900 0.67485800 0.25000000 1
Al Al7 1 0.16257100 0.32514200 0.75000000 1
Al Al8 1 0.16257100 0.83742900 0.75000000 1
Al Al9 1 0.67485800 0.83742900 0.75000000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Co Co11 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Lu2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43982866
_cell_length_b 5.43982866
_cell_length_c 8.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Al3Co
_chemical_formula_sum 'Lu4 Al6 Co2'
_cell_volume 217.53813605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.94450200 1.0
Lu Lu1 1 0.33333333 0.66666667 0.05549800 1.0
Lu Lu2 1 0.33333333 0.66666667 0.44450200 1.0
Lu Lu3 1 0.66666667 0.33333333 0.55549800 1.0
Al Al4 1 0.32514200 0.16257100 0.25000000 1.0
Al Al5 1 0.83742900 0.16257100 0.25000000 1.0
Al Al6 1 0.83742900 0.67485800 0.25000000 1.0
Al Al7 1 0.16257100 0.32514200 0.75000000 1.0
Al Al8 1 0.16257100 0.83742900 0.75000000 1.0
Al Al9 1 0.67485800 0.83742900 0.75000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-4.7372698315670517e-17,
3.1406866677869947,
0.4710984358680021
],
[
2.7199140011080676,
1.5703433338934973,
8.017467564132001
],
[
2.7199140011080676,
1.5703433338934973,
4.715381435868002
],
[
-4.7372698315670517e-17,
3.1406866677869947,
3.7731845641320008
],
[
1.393376583885648,
3.945153143277293,
6.366424500000002
],
[
-7.990218833806542e-16,
1.5317537168063977,
6.366424500000001
],
[
-1.3933765838856491,
3.945153143277292,
6.366424500000001
],
[
4.113290584993716,
0.7658768584031993,
2.1221415000000015
],
[
2.7199140011080676,
3.1792762848740934,
2.1221415000000015
],
[
1.326537417222419,
0.7658768584031995,
2.1221415000000006
],
[
0,
0,
0
],
[
0,
0,
4.244283
]
] |
[
[
5.439828002216135,
0,
1.5409778571535106e-15
],
[
-2.719914001108068,
4.711030001680492,
3.3309343781895178e-16
],
[
0,
0,
8.488566
]
] |
[
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
27,
27
] |
[
1,
1,
1
] | -0.505482
| 0
| 0
| 194
| 194
|
[
"Al",
"Co",
"Lu"
] |
mp-1221565
|
mp-1221565
|
MnTlCuSe2
|
# generated using pymatgen
data_MnTlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70326117
_cell_length_b 7.70326117
_cell_length_c 7.70326117
_cell_angle_alpha 149.71437482
_cell_angle_beta 149.71437482
_cell_angle_gamma 43.36083157
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCuSe2
_chemical_formula_sum 'Mn1 Tl1 Cu1 Se2'
_cell_volume 115.94523696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.64150300 0.64150300 0.00000000 1
Se Se4 1 0.35849700 0.35849700 0.00000000 1
|
# generated using pymatgen
data_MnTlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02458200
_cell_length_b 4.02458200
_cell_length_c 14.31664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCuSe2
_chemical_formula_sum 'Mn2 Tl2 Cu2 Se4'
_cell_volume 231.89047406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Se Se6 1 0.50000000 0.50000000 0.85849700 1.0
Se Se7 1 0.00000000 0.00000000 0.64150300 1.0
Se Se8 1 0.00000000 0.00000000 0.35849700 1.0
Se Se9 1 0.50000000 0.50000000 0.14150300 1.0
|
[
[
2.8425014247446683,
0.9686017340143198,
2.800305702643488
],
[
0,
0,
0
],
[
0.7578257036367476,
2.9058052020429597,
2.8003057028819702
],
[
2.3096206538380635,
2.485443672701553,
0.8312129988173099
],
[
1.2907064745433527,
1.3889632633557263,
4.769398406708151
]
] |
[
[
3.884839285298629,
0,
-1.0513248824757535
],
[
-0.28451215691721293,
3.8744069360572797,
-1.051324881998789
],
[
0,
0,
7.70326117
]
] |
[
25,
81,
29,
34,
34
] |
[
1,
1,
1
] | -0.539629
| 0.0586
| 0
| 119
| 119
|
[
"Cu",
"Mn",
"Se",
"Tl"
] |
mp-571065
|
mp-571065
|
TiBr3
|
# generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63880177
_cell_length_b 7.63880177
_cell_length_c 7.63880153
_cell_angle_alpha 50.21279000
_cell_angle_beta 50.21279000
_cell_angle_gamma 50.21278396
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBr3
_chemical_formula_sum 'Ti2 Br6'
_cell_volume 242.33067815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33341400 0.33341400 0.33341400 1
Ti Ti1 1 0.66658600 0.66658600 0.66658600 1
Br Br2 1 0.42651800 0.72464200 0.07503700 1
Br Br3 1 0.27535800 0.92496300 0.57348200 1
Br Br4 1 0.57348200 0.27535800 0.92496300 1
Br Br5 1 0.07503700 0.42651800 0.72464200 1
Br Br6 1 0.92496300 0.57348200 0.27535800 1
Br Br7 1 0.72464200 0.07503700 0.42651800 1
|
# generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48229431
_cell_length_b 6.48229431
_cell_length_c 19.97751733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBr3
_chemical_formula_sum 'Ti6 Br18'
_cell_volume 726.99201109
_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
Ti Ti0 1 0.33333333 0.66666667 0.33325267 1.0
Ti Ti1 1 0.33333333 0.66666667 0.00008067 1.0
Ti Ti2 1 0.00000000 0.00000000 0.66658600 1.0
Ti Ti3 1 0.00000000 0.00000000 0.33341400 1.0
Ti Ti4 1 0.66666667 0.33333333 0.99991933 1.0
Ti Ti5 1 0.66666667 0.33333333 0.66674733 1.0
Br Br6 1 0.01742367 0.33297133 0.25793433 1.0
Br Br7 1 0.99963800 0.64888100 0.07539900 1.0
Br Br8 1 0.64924300 0.00036200 0.07539900 1.0
Br Br9 1 0.31554767 0.98257633 0.25793433 1.0
Br Br10 1 0.35111900 0.35075700 0.07539900 1.0
Br Br11 1 0.66702867 0.68445233 0.25793433 1.0
Br Br12 1 0.68409033 0.66630467 0.59126767 1.0
Br Br13 1 0.66630467 0.98221433 0.40873233 1.0
Br Br14 1 0.31590967 0.33369533 0.40873233 1.0
Br Br15 1 0.98221433 0.31590967 0.59126767 1.0
Br Br16 1 0.01778567 0.68409033 0.40873233 1.0
Br Br17 1 0.33369533 0.01778567 0.59126767 1.0
Br Br18 1 0.35075700 0.99963800 0.92460100 1.0
Br Br19 1 0.33297133 0.31554767 0.74206567 1.0
Br Br20 1 0.98257633 0.66702867 0.74206567 1.0
Br Br21 1 0.64888100 0.64924300 0.92460100 1.0
Br Br22 1 0.68445233 0.01742367 0.74206567 1.0
Br Br23 1 0.00036200 0.35111900 0.92460100 1.0
|
[
[
2.720791156693472,
1.8019365276240875,
9.471023755722427
],
[
5.439607496912771,
3.602565165838357,
3.6686590080970527
],
[
5.2305021323657375,
2.305117253292215,
9.077124760880405
],
[
6.06011944610067,
1.4881727773084314,
5.029285621411126
],
[
2.9298965212405053,
3.0993844401702297,
4.062558002939072
],
[
2.675475007984703,
0.4055375935723414,
7.290424783932755
],
[
5.48492364562154,
4.998964099890102,
5.849257979886725
],
[
2.1002792075055736,
3.9163289161540127,
8.110397142408354
]
] |
[
[
5.869856903258075,
0,
2.75044061690974
],
[
2.290541750348168,
5.404501693462445,
2.7504406169097404
],
[
0,
0,
7.63880153
]
] |
[
22,
22,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.622008
| 0
| 0.002821
| 148
| 148
|
[
"Br",
"Ti"
] |
mp-1182086
|
mp-1182086
|
CO2
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76681700
_cell_length_b 5.58326400
_cell_length_c 10.99466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 231.23031222
_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
C C0 1 0.23728200 0.10227700 0.66376000 1
C C1 1 0.76271800 0.60227700 0.33624000 1
C C2 1 0.73728200 0.60227700 0.83624000 1
C C3 1 0.26271800 0.10227700 0.16376000 1
O O4 1 0.32771100 0.04862200 0.56542100 1
O O5 1 0.67228900 0.54862200 0.43457900 1
O O6 1 0.82771100 0.54862200 0.93457900 1
O O7 1 0.17228900 0.04862200 0.06542100 1
O O8 1 0.14674200 0.15710000 0.76255000 1
O O9 1 0.85325800 0.65710000 0.23745000 1
O O10 1 0.64674200 0.65710000 0.73745000 1
O O11 1 0.35325800 0.15710000 0.26255000 1
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76681700
_cell_length_b 5.58326400
_cell_length_c 10.99466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 231.23031222
_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
C C0 1 0.23728200 0.10227700 0.66376000 1.0
C C1 1 0.76271800 0.60227700 0.33624000 1.0
C C2 1 0.73728200 0.60227700 0.83624000 1.0
C C3 1 0.26271800 0.10227700 0.16376000 1.0
O O4 1 0.32771100 0.04862200 0.56542100 1.0
O O5 1 0.67228900 0.54862200 0.43457900 1.0
O O6 1 0.82771100 0.54862200 0.93457900 1.0
O O7 1 0.17228900 0.04862200 0.06542100 1.0
O O8 1 0.14674200 0.15710000 0.76255000 1.0
O O9 1 0.85325800 0.65710000 0.23745000 1.0
O O10 1 0.64674200 0.65710000 0.73745000 1.0
O O11 1 0.35325800 0.15710000 0.26255000 1.0
|
[
[
0.893797871394,
0.571039492128,
7.29782016792
],
[
2.8730191286060003,
3.3626714921279994,
3.6968468320800003
],
[
2.777206371394,
3.3626714921279994,
9.19418033208
],
[
0.989610628606,
0.571039492128,
1.80048666792
],
[
1.234427365887,
0.271469462208,
6.216615609807
],
[
2.532389634113,
3.0631014622080004,
4.778051390193
],
[
3.117835865887,
3.0631014622080004,
10.275384890193001
],
[
0.648981134113,
0.271469462208,
0.7192821098070001
],
[
0.5527502602140001,
0.8771307743999999,
8.38398332085
],
[
3.2140667397859994,
3.6687627743999998,
2.61068367915
],
[
2.4361587602139996,
3.6687627743999998,
8.10801717915
],
[
1.330658239786,
0.8771307743999999,
2.88664982085
]
] |
[
[
3.766817,
0,
2.306510191011918e-16
],
[
-3.4187631931973237e-16,
5.583264,
3.4187631931973237e-16
],
[
0,
0,
10.994667
]
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.752162
| 6.4503
| 0.017962
| 33
| 33
|
[
"C",
"O"
] |
mp-1219037
|
mp-1219037
|
SmGaCo
|
# generated using pymatgen
data_SmGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44891571
_cell_length_b 5.44891571
_cell_length_c 7.03086300
_cell_angle_alpha 54.16072494
_cell_angle_beta 54.16072494
_cell_angle_gamma 44.84972001
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaCo
_chemical_formula_sum 'Sm2 Ga2 Co2'
_cell_volume 113.92232668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43791500 0.43791500 0.81047800 1
Sm Sm1 1 0.56208500 0.56208500 0.18952200 1
Ga Ga2 1 0.81416700 0.81416700 0.59767700 1
Ga Ga3 1 0.18583300 0.18583300 0.40232300 1
Co Co4 1 0.13876600 0.13876600 0.81117000 1
Co Co5 1 0.86123400 0.86123400 0.18883000 1
|
# generated using pymatgen
data_SmGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07374399
_cell_length_b 4.15721200
_cell_length_c 7.03086300
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.30228370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaCo
_chemical_formula_sum 'Sm4 Ga4 Co4'
_cell_volume 227.84465300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.43791500 0.00000000 0.18952200 1.0
Sm Sm1 1 0.56208500 0.00000000 0.81047800 1.0
Sm Sm2 1 0.93791500 0.50000000 0.18952200 1.0
Sm Sm3 1 0.06208500 0.50000000 0.81047800 1.0
Ga Ga4 1 0.31416700 0.50000000 0.40232300 1.0
Ga Ga5 1 0.68583300 0.50000000 0.59767700 1.0
Ga Ga6 1 0.81416700 0.00000000 0.40232300 1.0
Ga Ga7 1 0.18583300 0.00000000 0.59767700 1.0
Co Co8 1 0.13876600 0.00000000 0.18883000 1.0
Co Co9 1 0.86123400 0.00000000 0.81117000 1.0
Co Co10 1 0.63876600 0.50000000 0.18883000 1.0
Co Co11 1 0.36123400 0.50000000 0.81117000 1.0
|
[
[
2.2515629145358407,
1.5710188212525966,
5.779500229219718
],
[
3.387092416479931,
3.4371382922619227,
2.7903002248635516
],
[
4.520399022288468,
3.876258516131988,
5.660240925440677
],
[
1.1182563087273034,
1.1318985973825302,
2.909559528642592
],
[
2.136241518150661,
4.5639235612315545,
6.083075537467335
],
[
3.5024138128651106,
0.444233552282964,
2.486724916615934
]
] |
[
[
3.886251712153477,
0,
1.4762991652281556
],
[
1.7524036188622947,
5.008157113514518,
1.2402121986325787
],
[
0,
0,
5.8532890902225345
]
] |
[
62,
62,
31,
31,
27,
27
] |
[
1,
1,
1
] | -0.404123
| 0
| 0.017324
| 12
| 12
|
[
"Co",
"Ga",
"Sm"
] |
mp-542443
|
mp-542443
|
TlCr3S5
|
# generated using pymatgen
data_TlCr3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91342558
_cell_length_b 9.91342558
_cell_length_c 12.09023532
_cell_angle_alpha 58.38346489
_cell_angle_beta 58.38346489
_cell_angle_gamma 20.39836283
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr3S5
_chemical_formula_sum 'Tl2 Cr6 S10'
_cell_volume 350.49718782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26132800 0.26132800 0.82573600 1
Tl Tl1 1 0.73867200 0.73867200 0.17426400 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.50000000 0.50000000 0.50000000 1
Cr Cr4 1 0.16443600 0.16443600 0.61188200 1
Cr Cr5 1 0.83556400 0.83556400 0.38811800 1
Cr Cr6 1 0.98351400 0.98351400 0.77258300 1
Cr Cr7 1 0.01648600 0.01648600 0.22741700 1
S S8 1 0.07594900 0.07594900 0.84877600 1
S S9 1 0.92405100 0.92405100 0.15122400 1
S S10 1 0.41028400 0.41028400 0.91733400 1
S S11 1 0.58971600 0.58971600 0.08266600 1
S S12 1 0.57591700 0.57591700 0.60745100 1
S S13 1 0.42408300 0.42408300 0.39254900 1
S S14 1 0.74434600 0.74434600 0.61778300 1
S S15 1 0.25565400 0.25565400 0.38221700 1
S S16 1 0.92000900 0.92000900 0.65190700 1
S S17 1 0.07999100 0.07999100 0.34809300 1
|
# generated using pymatgen
data_TlCr3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.51354999
_cell_length_b 3.51075400
_cell_length_c 12.09023532
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.18458023
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr3S5
_chemical_formula_sum 'Tl4 Cr12 S20'
_cell_volume 700.99437545
_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 0.23867200 0.50000000 0.82573600 1.0
Tl Tl1 1 0.76132800 0.50000000 0.17426400 1.0
Tl Tl2 1 0.73867200 0.00000000 0.82573600 1.0
Tl Tl3 1 0.26132800 0.00000000 0.17426400 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.83556400 0.00000000 0.61188200 1.0
Cr Cr7 1 0.16443600 0.00000000 0.38811800 1.0
Cr Cr8 1 0.01648600 0.00000000 0.77258300 1.0
Cr Cr9 1 0.98351400 0.00000000 0.22741700 1.0
Cr Cr10 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr11 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr12 1 0.33556400 0.50000000 0.61188200 1.0
Cr Cr13 1 0.66443600 0.50000000 0.38811800 1.0
Cr Cr14 1 0.51648600 0.50000000 0.77258300 1.0
Cr Cr15 1 0.48351400 0.50000000 0.22741700 1.0
S S16 1 0.42405100 0.50000000 0.84877600 1.0
S S17 1 0.57594900 0.50000000 0.15122400 1.0
S S18 1 0.08971600 0.50000000 0.91733400 1.0
S S19 1 0.91028400 0.50000000 0.08266600 1.0
S S20 1 0.92408300 0.50000000 0.60745100 1.0
S S21 1 0.07591700 0.50000000 0.39254900 1.0
S S22 1 0.25565400 0.00000000 0.61778300 1.0
S S23 1 0.74434600 0.00000000 0.38221700 1.0
S S24 1 0.07999100 0.00000000 0.65190700 1.0
S S25 1 0.92000900 0.00000000 0.34809300 1.0
S S26 1 0.92405100 0.00000000 0.84877600 1.0
S S27 1 0.07594900 0.00000000 0.15122400 1.0
S S28 1 0.58971600 0.00000000 0.91733400 1.0
S S29 1 0.41028400 0.00000000 0.08266600 1.0
S S30 1 0.42408300 0.00000000 0.60745100 1.0
S S31 1 0.57591700 0.00000000 0.39254900 1.0
S S32 1 0.75565400 0.50000000 0.61778300 1.0
S S33 1 0.24434600 0.50000000 0.38221700 1.0
S S34 1 0.57999100 0.50000000 0.65190700 1.0
S S35 1 0.42000900 0.50000000 0.34809300 1.0
|
[
[
1.7186154574306804,
6.047780217510936,
11.266434706447471
],
[
2.994193877354979,
3.233536490557314,
3.4499531815155677
],
[
1.7324597821952619,
0,
11.181599539077721
],
[
2.35640466739283,
4.640658354034125,
7.358193943981517
],
[
0.6436899908269502,
0.5498808896862107,
6.9544783892580595
],
[
4.069119343958709,
8.731435818382039,
7.761909498704977
],
[
3.7327336698754006,
2.416752776297179,
9.823211544626998
],
[
0.9800756649102589,
6.864563931771066,
4.893176343336039
],
[
1.5102058686857855,
9.275061100607013,
12.543525690896557
],
[
3.2026034660998737,
0.006255607461236528,
2.172862197066478
],
[
1.7486704715974257,
2.4326145465512714,
11.082263777168281
],
[
2.964138863188233,
6.848702161516976,
3.634124110794756
],
[
2.2958918668457624,
2.234152151382649,
7.729003907610495
],
[
2.4169174679398973,
7.047164556685601,
6.987383980352542
],
[
3.6941197251681426,
8.293088511576682,
10.059829835352666
],
[
1.018689609617517,
0.9882281964915668,
4.656558052610371
],
[
3.8217787786088695,
4.715604986451774,
9.277561479974747
],
[
0.8910305561767895,
4.5657117216164735,
5.438826407988292
]
] |
[
[
3.464919564390524,
0,
0.5654432379853371
],
[
1.2478897703951357,
9.28131670806825,
3.2520667298926473
],
[
0,
0,
10.898877920085052
]
] |
[
81,
81,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.949603
| 0
| 0
| 12
| 12
|
[
"Cr",
"S",
"Tl"
] |
mp-1222396
|
mp-1222396
|
Lu4CrS7
|
# generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71921000
_cell_length_b 6.40350313
_cell_length_c 11.20539801
_cell_angle_alpha 104.46272057
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.11784548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4CrS7
_chemical_formula_sum 'Lu4 Cr1 S7'
_cell_volume 246.51538558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69430600 0.61138700 0.20292200 1
Lu Lu1 1 0.30606300 0.38787400 0.80402900 1
Lu Lu2 1 0.99930400 0.00139200 0.00529600 1
Lu Lu3 1 0.11361500 0.77277000 0.56645300 1
Cr Cr4 1 0.88537700 0.22924600 0.42342600 1
S S5 1 0.74680100 0.50639800 0.63686900 1
S S6 1 0.26751800 0.46496300 0.35352300 1
S S7 1 0.33808100 0.32383800 0.05141900 1
S S8 1 0.65952600 0.68094800 0.94794300 1
S S9 1 0.03200500 0.93599000 0.22700700 1
S S10 1 0.96347200 0.07305500 0.78471700 1
S S11 1 0.49393200 0.01213600 0.49639500 1
|
# generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25507655
_cell_length_b 3.71921000
_cell_length_c 11.20539801
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.12928667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4CrS7
_chemical_formula_sum 'Lu8 Cr2 S14'
_cell_volume 493.03077079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69430650 0.00000000 0.79707800 1.0
Lu Lu1 1 0.80606300 0.50000000 0.19597100 1.0
Lu Lu2 1 0.99930400 0.00000000 0.99470400 1.0
Lu Lu3 1 0.61361500 0.50000000 0.43354700 1.0
Lu Lu4 1 0.19430650 0.50000000 0.79707800 1.0
Lu Lu5 1 0.30606300 0.00000000 0.19597100 1.0
Lu Lu6 1 0.49930400 0.50000000 0.99470400 1.0
Lu Lu7 1 0.11361500 0.00000000 0.43354700 1.0
Cr Cr8 1 0.88537700 0.00000000 0.57657400 1.0
Cr Cr9 1 0.38537700 0.50000000 0.57657400 1.0
S S10 1 0.74680100 0.00000000 0.36313100 1.0
S S11 1 0.76751850 0.50000000 0.64647700 1.0
S S12 1 0.83808100 0.50000000 0.94858100 1.0
S S13 1 0.65952600 0.00000000 0.05205700 1.0
S S14 1 0.53200500 0.50000000 0.77299300 1.0
S S15 1 0.96347250 0.00000000 0.21528300 1.0
S S16 1 0.99393200 0.50000000 0.50360500 1.0
S S17 1 0.24680100 0.50000000 0.36313100 1.0
S S18 1 0.26751850 0.00000000 0.64647700 1.0
S S19 1 0.33808100 0.00000000 0.94858100 1.0
S S20 1 0.15952600 0.50000000 0.05205700 1.0
S S21 1 0.03200500 0.00000000 0.77299300 1.0
S S22 1 0.46347250 0.50000000 0.21528300 1.0
S S23 1 0.49393200 0.00000000 0.50360500 1.0
|
[
[
-0.0000024715032637219758,
3.616448138606208,
1.2960457818740296
],
[
1.8596046118016456,
2.2943343664712272,
8.389147734344967
],
[
-1.393163928946526e-9,
0.008233894094803849,
0.05711759695011176
],
[
1.8596042265837815,
4.571053404914921,
5.111459515671031
],
[
-2.2943770486817635e-7,
1.3560253488918128,
4.378029442876859
],
[
-5.068214676037941e-7,
2.995422055905517,
6.326500923455021
],
[
1.8596026750431809,
2.750327658047617,
3.2177621818381286
],
[
1.8596046758911953,
1.9155515774950354,
0.058264317038205726
],
[
-6.815174342303936e-7,
4.027912152348055,
9.533055438867933
],
[
1.8596040632272912,
5.5365248087611025,
1.0467983042709768
],
[
-0.000001932721091285214,
0.4321315611321086,
8.676231269270628
],
[
1.8596049878538514,
0.07178630656216918,
5.5428947428075315
]
] |
[
[
3.71921,
0,
2.277359310928414e-16
],
[
-1.8596060008362358,
5.915153803738398,
-1.5992750796323603
],
[
0,
0,
11.20539801
]
] |
[
71,
71,
71,
71,
24,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.031733
| 0
| 0.06367
| 8
| 8
|
[
"Cr",
"Lu",
"S"
] |
mp-448
|
mp-448
|
CoN
|
# generated using pymatgen
data_CoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00978304
_cell_length_b 3.00978304
_cell_length_c 3.00978304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoN
_chemical_formula_sum 'Co1 N1'
_cell_volume 19.27926956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25647599
_cell_length_b 4.25647599
_cell_length_c 4.25647599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoN
_chemical_formula_sum 'Co4 N4'
_cell_volume 77.11707796
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.75000000 0.25000000 0.25000000 1.0
N N5 1 0.75000000 0.75000000 0.75000000 1.0
N N6 1 0.25000000 0.25000000 0.75000000 1.0
N N7 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.606548572519555,
1.843108171120693,
4.514674559999999
]
] |
[
[
2.6065485725195554,
0,
1.5048915199999995
],
[
0.8688495241731845,
2.4574775614942572,
1.5048915199999993
],
[
0,
0,
3.0097830399999994
]
] |
[
27,
7
] |
[
1,
1,
1
] | -0.073775
| 0
| 0
| 216
| 216
|
[
"Co",
"N"
] |
mp-1225475
|
mp-1225475
|
ErSc(BO3)2
|
# generated using pymatgen
data_ErSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04066723
_cell_length_b 6.04066723
_cell_length_c 6.04066673
_cell_angle_alpha 47.79282523
_cell_angle_beta 47.79282523
_cell_angle_gamma 47.79283113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSc(BO3)2
_chemical_formula_sum 'Er1 Sc1 B2 O6'
_cell_volume 110.74391120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.24582200 0.24582200 0.24582200 1
B B3 1 0.75417800 0.75417800 0.75417800 1
O O4 1 0.52249000 0.95517600 0.26349600 1
O O5 1 0.26349600 0.52249000 0.95517600 1
O O6 1 0.95517600 0.26349600 0.52249000 1
O O7 1 0.73650400 0.47751000 0.04482400 1
O O8 1 0.04482400 0.73650400 0.47751000 1
O O9 1 0.47751000 0.04482400 0.73650400 1
|
# generated using pymatgen
data_ErSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89395962
_cell_length_b 4.89395962
_cell_length_c 16.01731590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSc(BO3)2
_chemical_formula_sum 'Er3 Sc3 B6 O18'
_cell_volume 332.23175116
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.66666667 0.33333333 0.33333333 1.0
Er Er2 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 0.24582200 1.0
B B7 1 0.66666667 0.33333333 0.08751133 1.0
B B8 1 0.66666667 0.33333333 0.57915533 1.0
B B9 1 0.33333333 0.66666667 0.42084467 1.0
B B10 1 0.33333333 0.66666667 0.91248867 1.0
B B11 1 0.00000000 0.00000000 0.75417800 1.0
O O12 1 0.27543600 0.98355800 0.24705400 1.0
O O13 1 0.01644200 0.29187800 0.24705400 1.0
O O14 1 0.70812200 0.72456400 0.24705400 1.0
O O15 1 0.65022467 0.04145533 0.08627933 1.0
O O16 1 0.95854467 0.60876933 0.08627933 1.0
O O17 1 0.39123067 0.34977533 0.08627933 1.0
O O18 1 0.94210267 0.31689133 0.58038733 1.0
O O19 1 0.68310867 0.62521133 0.58038733 1.0
O O20 1 0.37478867 0.05789733 0.58038733 1.0
O O21 1 0.31689133 0.37478867 0.41961267 1.0
O O22 1 0.62521133 0.94210267 0.41961267 1.0
O O23 1 0.05789733 0.68310867 0.41961267 1.0
O O24 1 0.60876933 0.65022467 0.91372067 1.0
O O25 1 0.34977533 0.95854467 0.91372067 1.0
O O26 1 0.04145533 0.39123067 0.91372067 1.0
O O27 1 0.98355800 0.70812200 0.75294600 1.0
O O28 1 0.29187800 0.27543600 0.75294600 1.0
O O29 1 0.72456400 0.01644200 0.75294600 1.0
|
[
[
0,
0,
0
],
[
3.1362441998483046,
2.048640360603005,
5.002799206395591
],
[
1.5419156433902201,
1.007201741448304,
2.560547835420913
],
[
4.7305727563063895,
3.0900789797577066,
7.445050577370268
],
[
5.213342563578025,
2.140788204022929,
4.492976465051396
],
[
2.8116302453496123,
1.0796170809148986,
3.1217444918748933
],
[
2.896445638064911,
3.9136242101586722,
3.9795297069249873
],
[
3.460858154346998,
3.0176636402911114,
6.883853920916287
],
[
3.3760427616316986,
0.1836565110473381,
6.0260687058661935
],
[
1.0591458361185846,
1.9564925171830823,
5.512621947739784
]
] |
[
[
4.47444590215663,
0,
1.9824658413955913
],
[
1.7980424975399798,
4.097280721206011,
1.9824658413955913
],
[
0,
0,
6.04066673
]
] |
[
68,
21,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.492578
| 4.4829
| 0.009516
| 148
| 148
|
[
"B",
"Er",
"O",
"Sc"
] |
mp-1080459
|
mp-1080459
|
GeTe
|
# generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19597200
_cell_length_b 4.64073700
_cell_length_c 11.81023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge4 Te4'
_cell_volume 229.97363020
_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
Ge Ge0 1 0.25000000 0.39180300 0.62183700 1
Ge Ge1 1 0.25000000 0.10819700 0.12183700 1
Ge Ge2 1 0.75000000 0.60819700 0.37816300 1
Ge Ge3 1 0.75000000 0.89180300 0.87816300 1
Te Te4 1 0.25000000 0.49415300 0.85444600 1
Te Te5 1 0.25000000 0.00584700 0.35444600 1
Te Te6 1 0.75000000 0.50584700 0.14555400 1
Te Te7 1 0.75000000 0.99415300 0.64555400 1
|
# generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19597200
_cell_length_b 4.64073700
_cell_length_c 11.81023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge4 Te4'
_cell_volume 229.97363020
_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
Ge Ge0 1 0.25000000 0.39180300 0.62183700 1.0
Ge Ge1 1 0.25000000 0.10819700 0.12183700 1.0
Ge Ge2 1 0.75000000 0.60819700 0.37816300 1.0
Ge Ge3 1 0.75000000 0.89180300 0.87816300 1.0
Te Te4 1 0.25000000 0.49415300 0.85444600 1.0
Te Te5 1 0.25000000 0.00584700 0.35444600 1.0
Te Te6 1 0.75000000 0.50584700 0.14555400 1.0
Te Te7 1 0.75000000 0.99415300 0.64555400 1.0
|
[
[
1.0489929999999998,
1.818254678811,
7.344040479857999
],
[
1.048993,
0.5021138211889999,
1.438923479858
],
[
3.146979,
2.8224823211889998,
4.466193520142
],
[
3.1469789999999995,
4.138623178811,
10.371310520142
],
[
1.0489929999999998,
2.293234110761,
10.091207200364
],
[
1.048993,
0.027134389239,
4.186090200363999
],
[
3.146979,
2.347502889239,
1.719026799636
],
[
3.1469789999999995,
4.613602610760999,
7.624143799635999
]
] |
[
[
4.195972,
0,
2.569291839555959e-16
],
[
-2.841631856367345e-16,
4.640737,
2.841631856367345e-16
],
[
0,
0,
11.810234
]
] |
[
32,
32,
32,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.254999
| 0.2008
| 0.048222
| 62
| 62
|
[
"Ge",
"Te"
] |
mp-1212133
|
mp-1212133
|
HoSiNi
|
# generated using pymatgen
data_HoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16295600
_cell_length_b 6.86246200
_cell_length_c 7.12189700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiNi
_chemical_formula_sum 'Ho4 Si4 Ni4'
_cell_volume 203.45926052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.01072100 0.30174000 1
Ho Ho1 1 0.25000000 0.98927900 0.69826000 1
Ho Ho2 1 0.25000000 0.48927900 0.80174000 1
Ho Ho3 1 0.75000000 0.51072100 0.19826000 1
Si Si4 1 0.75000000 0.69457700 0.59433400 1
Si Si5 1 0.25000000 0.30542300 0.40566600 1
Si Si6 1 0.25000000 0.80542300 0.09433400 1
Si Si7 1 0.75000000 0.19457700 0.90566600 1
Ni Ni8 1 0.75000000 0.82566400 0.92253600 1
Ni Ni9 1 0.25000000 0.17433600 0.07746400 1
Ni Ni10 1 0.25000000 0.67433600 0.42253600 1
Ni Ni11 1 0.75000000 0.32566400 0.57746400 1
|
# generated using pymatgen
data_HoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16295600
_cell_length_b 6.86246200
_cell_length_c 7.12189700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiNi
_chemical_formula_sum 'Ho4 Si4 Ni4'
_cell_volume 203.45926052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.01072100 0.69826000 1.0
Ho Ho1 1 0.25000000 0.98927900 0.30174000 1.0
Ho Ho2 1 0.25000000 0.48927900 0.19826000 1.0
Ho Ho3 1 0.75000000 0.51072100 0.80174000 1.0
Si Si4 1 0.75000000 0.69457700 0.40566600 1.0
Si Si5 1 0.25000000 0.30542300 0.59433400 1.0
Si Si6 1 0.25000000 0.80542300 0.90566600 1.0
Si Si7 1 0.75000000 0.19457700 0.09433400 1.0
Ni Ni8 1 0.75000000 0.82566400 0.07746400 1.0
Ni Ni9 1 0.25000000 0.17433600 0.92253600 1.0
Ni Ni10 1 0.25000000 0.67433600 0.57746400 1.0
Ni Ni11 1 0.75000000 0.32566400 0.42253600 1.0
|
[
[
3.122217,
0.073572455102,
2.14896120078
],
[
1.0407389999999996,
6.788889544898,
4.97293579922
],
[
1.0407389999999999,
3.357658544898,
5.70990970078
],
[
3.122217,
3.504803455102,
1.4119872992200002
],
[
3.1222169999999996,
4.7665082685739995,
4.232785531598
],
[
1.0407389999999999,
2.095953731426,
2.889111468402
],
[
1.0407389999999996,
5.527184731426,
0.6718370315980003
],
[
3.122217,
1.335277268574,
6.450059968402
],
[
3.1222169999999996,
5.666087824768,
6.570206370792
],
[
1.040739,
1.1963741752319998,
0.5516906292080002
],
[
1.0407389999999999,
4.627605175232,
3.0092578707920006
],
[
3.122217,
2.234856824768,
4.112639129208
]
] |
[
[
4.162956,
0,
2.549075370195635e-16
],
[
-4.2020460612851716e-16,
6.862462,
4.2020460612851716e-16
],
[
0,
0,
7.121897
]
] |
[
67,
67,
67,
67,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.799017
| 0
| 0
| 62
| 62
|
[
"Ho",
"Ni",
"Si"
] |
mp-1217637
|
mp-1217637
|
Tb4Si7
|
# generated using pymatgen
data_Tb4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291925
_cell_length_b 3.99524700
_cell_length_c 13.62149007
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.76625101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Si7
_chemical_formula_sum 'Tb4 Si7'
_cell_volume 223.28400196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.01074700 0.75000000 0.37637800 1
Tb Tb1 1 0.51780200 0.25000000 0.87299300 1
Tb Tb2 1 0.51620100 0.75000000 0.12125800 1
Tb Tb3 1 0.00795800 0.25000000 0.62252800 1
Si Si4 1 0.51315700 0.25000000 0.29122700 1
Si Si5 1 0.02739500 0.75000000 0.77929800 1
Si Si6 1 0.01448500 0.25000000 0.20788500 1
Si Si7 1 0.50931500 0.25000000 0.46257200 1
Si Si8 1 0.01299600 0.75000000 0.94879100 1
Si Si9 1 0.01964000 0.25000000 0.03825700 1
Si Si10 1 0.50830600 0.75000000 0.56101300 1
|
# generated using pymatgen
data_Tb4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291925
_cell_length_b 3.99524700
_cell_length_c 13.62149007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.23374899
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Si7
_chemical_formula_sum 'Tb4 Si7'
_cell_volume 223.28400206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.98925300 0.00000000 0.37637800 1.0
Tb Tb1 1 0.48219800 0.50000000 0.87299300 1.0
Tb Tb2 1 0.48379900 0.00000000 0.12125800 1.0
Tb Tb3 1 0.99204200 0.50000000 0.62252800 1.0
Si Si4 1 0.48684300 0.50000000 0.29122700 1.0
Si Si5 1 0.97260500 0.00000000 0.77929800 1.0
Si Si6 1 0.98551500 0.50000000 0.20788500 1.0
Si Si7 1 0.49068500 0.50000000 0.46257200 1.0
Si Si8 1 0.98700400 0.00000000 0.94879100 1.0
Si Si9 1 0.98036000 0.50000000 0.03825700 1.0
Si Si10 1 0.49169400 0.00000000 0.56101300 1.0
|
[
[
0.9988117499999993,
4.058791399595094,
8.511219580950963
],
[
2.99643525,
1.9784029922597708,
1.738095904011575
],
[
0.9988117499999994,
1.9849717113142005,
11.977873540265849
],
[
2.9964352499999998,
4.070234346155247,
5.158336484148379
],
[
2.99643525,
1.9974608935763394,
9.662693446826422
],
[
0.9988117499999993,
3.9904865683532793,
3.0225701378978145
],
[
2.9964352499999998,
4.043454815069511,
10.806282738465509
],
[
2.99643525,
2.013224178152928,
7.328783540445612
],
[
0.9988117499999993,
4.049564010992088,
0.7140639404228143
],
[
2.9964352499999998,
4.022304442348971,
13.116782568627267
],
[
0.9988117499999994,
2.017363989224708,
5.987887325702197
]
] |
[
[
3.995247,
0,
2.4463832251765325e-16
],
[
-2.5122925560604503e-16,
4.102885105827421,
0.016738590145718674
],
[
0,
0,
13.62149007
]
] |
[
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.548956
| 0
| 0.033498
| 6
| 6
|
[
"Si",
"Tb"
] |
mp-1101938
|
mp-1101938
|
FeB2
|
# generated using pymatgen
data_FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74180400
_cell_length_b 4.80804800
_cell_length_c 4.82040300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeB2
_chemical_formula_sum 'Fe4 B8'
_cell_volume 86.72277729
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.12404800 0.75000000 0.01956700 1
Fe Fe1 1 0.37595200 0.75000000 0.51956700 1
Fe Fe2 1 0.87595200 0.25000000 0.98043300 1
Fe Fe3 1 0.62404800 0.25000000 0.48043300 1
B B4 1 0.39339800 0.43071600 0.83909200 1
B B5 1 0.10660200 0.06928400 0.33909200 1
B B6 1 0.60660200 0.93071600 0.16090800 1
B B7 1 0.89339800 0.56928400 0.66090800 1
B B8 1 0.60660200 0.56928400 0.16090800 1
B B9 1 0.89339800 0.93071600 0.66090800 1
B B10 1 0.39339800 0.06928400 0.83909200 1
B B11 1 0.10660200 0.43071600 0.33909200 1
|
# generated using pymatgen
data_FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74180400
_cell_length_b 4.80804800
_cell_length_c 4.82040300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeB2
_chemical_formula_sum 'Fe4 B8'
_cell_volume 86.72277729
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.12404800 0.75000000 0.98043300 1.0
Fe Fe1 1 0.37595200 0.75000000 0.48043300 1.0
Fe Fe2 1 0.87595200 0.25000000 0.01956700 1.0
Fe Fe3 1 0.62404800 0.25000000 0.51956700 1.0
B B4 1 0.39339800 0.43071600 0.16090800 1.0
B B5 1 0.10660200 0.06928400 0.66090800 1.0
B B6 1 0.60660200 0.93071600 0.83909200 1.0
B B7 1 0.89339800 0.56928400 0.33909200 1.0
B B8 1 0.60660200 0.56928400 0.83909200 1.0
B B9 1 0.89339800 0.93071600 0.33909200 1.0
B B10 1 0.39339800 0.06928400 0.16090800 1.0
B B11 1 0.10660200 0.43071600 0.66090800 1.0
|
[
[
0.46416330259199984,
3.6060360000000005,
0.09432082550100025
],
[
1.4067386974079998,
3.6060360000000005,
2.504522325501
],
[
3.277640697408,
1.202012,
4.726082174499
],
[
2.335065302592,
1.202012,
2.315880674499
],
[
1.4720182099919998,
2.070903202368,
4.044761594076
],
[
0.398883790008,
0.33312079763200003,
1.634560094076
],
[
2.2697857900079996,
4.474927202368001,
0.7756414059240003
],
[
3.342920209992,
2.7371447976320002,
3.1858429059240003
],
[
2.269785790008,
2.7371447976320002,
0.7756414059240002
],
[
3.3429202099919997,
4.474927202368001,
3.1858429059240008
],
[
1.472018209992,
0.33312079763200003,
4.044761594075999
],
[
0.3988837900079999,
2.070903202368,
1.6345600940760001
]
] |
[
[
3.741804,
0,
2.2911941458183817e-16
],
[
-2.944080296673417e-16,
4.808048,
2.944080296673417e-16
],
[
0,
0,
4.820403
]
] |
[
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.296051
| 0.5154
| 0
| 62
| 62
|
[
"B",
"Fe"
] |
mp-568838
|
mp-568838
|
Hg4I7
|
# generated using pymatgen
data_Hg4I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51254700
_cell_length_b 9.51254700
_cell_length_c 6.58388700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg4I7
_chemical_formula_sum 'Hg4 I7'
_cell_volume 595.76639081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.27217600 0.22995300 1
Hg Hg1 1 0.72782400 0.00000000 0.77004700 1
Hg Hg2 1 0.27217600 0.00000000 0.77004700 1
Hg Hg3 1 0.00000000 0.72782400 0.22995300 1
I I4 1 0.25614800 0.25614800 0.00000000 1
I I5 1 0.74385200 0.74385200 0.00000000 1
I I6 1 0.50000000 0.00000000 0.48112400 1
I I7 1 0.00000000 0.50000000 0.51887600 1
I I8 1 0.00000000 0.00000000 0.50000000 1
I I9 1 0.74385200 0.25614800 0.00000000 1
I I10 1 0.25614800 0.74385200 0.00000000 1
|
# generated using pymatgen
data_Hg4I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51254700
_cell_length_b 9.51254700
_cell_length_c 6.58388700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg4I7
_chemical_formula_sum 'Hg4 I7'
_cell_volume 595.76639081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.27217600 0.00000000 0.22995300 1.0
Hg Hg1 1 0.00000000 0.72782400 0.77004700 1.0
Hg Hg2 1 0.00000000 0.27217600 0.77004700 1.0
Hg Hg3 1 0.72782400 0.00000000 0.22995300 1.0
I I4 1 0.25614800 0.25614800 0.00000000 1.0
I I5 1 0.74385200 0.74385200 0.00000000 1.0
I I6 1 0.00000000 0.50000000 0.48112400 1.0
I I7 1 0.50000000 0.00000000 0.51887600 1.0
I I8 1 0.00000000 0.00000000 0.50000000 1.0
I I9 1 0.25614800 0.74385200 0.00000000 1.0
I I10 1 0.74385200 0.25614800 0.00000000 1.0
|
[
[
1.5139845673109997,
2.9593930851076726e-35,
2.5890869922719997
],
[
5.069902432688999,
6.923460007728,
7.343816461835384e-16
],
[
5.069902432689,
2.5890869922719997,
4.689778441990958e-16
],
[
1.5139845673109993,
9.512547,
6.923460007728001
],
[
6.583887,
2.436619888956,
2.4366198889560002
],
[
-4.332755743770005e-16,
7.075927111043999,
7.075927111044
],
[
3.167666048987999,
4.7562735,
4.852013602652638e-16
],
[
3.416220951012,
1.945691518926248e-32,
4.7562735
],
[
3.2919435,
0,
2.0157340351244673e-16
],
[
-4.3327557437700057e-16,
7.075927111043999,
2.4366198889560002
],
[
-1.4919993738743712e-16,
2.436619888956,
7.075927111044
]
] |
[
[
6.583887,
0,
4.0314680702489347e-16
],
[
-5.824755117644379e-16,
9.512547,
5.824755117644379e-16
],
[
0,
0,
9.512547
]
] |
[
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.467563
| 0
| 0.077202
| 115
| 115
|
[
"Hg",
"I"
] |
mp-1522327
|
mp-1522327
|
BaSrTbNbO6
|
# generated using pymatgen
data_BaSrTbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02934619
_cell_length_b 6.02934619
_cell_length_c 6.02934619
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbNbO6
_chemical_formula_sum 'Ba1 Sr1 Tb1 Nb1 O6'
_cell_volume 154.98714031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76324952 0.23675048 0.23675048 1
O O5 1 0.23675048 0.76324952 0.76324952 1
O O6 1 0.76324952 0.23675048 0.76324952 1
O O7 1 0.23675048 0.76324952 0.23675048 1
O O8 1 0.76324952 0.76324952 0.23675048 1
O O9 1 0.23675048 0.23675048 0.76324952 1
|
# generated using pymatgen
data_BaSrTbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52678315
_cell_length_b 8.52678315
_cell_length_c 8.52678315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbNbO6
_chemical_formula_sum 'Ba4 Sr4 Tb4 Nb4 O24'
_cell_volume 619.94855997
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23675048 1.0
O O17 1 0.00000000 0.00000000 0.76324952 1.0
O O18 1 0.00000000 0.73675048 0.50000000 1.0
O O19 1 0.00000000 0.26324952 0.50000000 1.0
O O20 1 0.76324952 0.00000000 0.00000000 1.0
O O21 1 0.73675048 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73675048 1.0
O O23 1 0.00000000 0.50000000 0.26324952 1.0
O O24 1 0.00000000 0.23675048 0.00000000 1.0
O O25 1 0.00000000 0.76324952 0.00000000 1.0
O O26 1 0.76324952 0.50000000 0.50000000 1.0
O O27 1 0.73675048 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73675048 1.0
O O29 1 0.50000000 0.00000000 0.26324952 1.0
O O30 1 0.50000000 0.73675048 0.00000000 1.0
O O31 1 0.50000000 0.26324952 0.00000000 1.0
O O32 1 0.26324952 0.00000000 0.50000000 1.0
O O33 1 0.23675048 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23675048 1.0
O O35 1 0.50000000 0.50000000 0.76324952 1.0
O O36 1 0.50000000 0.23675048 0.50000000 1.0
O O37 1 0.50000000 0.76324952 0.50000000 1.0
O O38 1 0.26324952 0.50000000 0.00000000 1.0
O O39 1 0.23675048 0.50000000 0.50000000 1.0
|
[
[
5.221566968750915,
3.692205412023459,
9.044019285000001
],
[
1.7405223229169706,
1.2307351373411555,
3.0146730950000014
],
[
3.4810446458339426,
2.4614702746823065,
6.02934619
],
[
0,
0,
0
],
[
2.564661313719587,
3.757432011291077,
4.442123699568671
],
[
4.397427977948299,
1.165508538073537,
7.61656868043133
],
[
4.397427977948299,
1.165508538073537,
4.442123699568673
],
[
2.564661313719587,
3.757432011291077,
7.616568680431329
],
[
5.313811310062655,
3.757432011291078,
6.029346190000002
],
[
1.6482779816052324,
1.1655085380735364,
6.02934619
]
] |
[
[
5.221566968750916,
0,
3.014673095000001
],
[
1.740522322916971,
4.922940549364611,
3.0146730950000005
],
[
0,
0,
6.029346189999999
]
] |
[
56,
38,
65,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.41825
| 2.867
| 0.038422
| 216
| 216
|
[
"Ba",
"Nb",
"O",
"Sr",
"Tb"
] |
mp-1113616
|
mp-1113616
|
Rb2SmAgCl6
|
# generated using pymatgen
data_Rb2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69076488
_cell_length_b 7.69076488
_cell_length_c 7.69076488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SmAgCl6
_chemical_formula_sum 'Rb2 Sm1 Ag1 Cl6'
_cell_volume 321.65744331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75262600 0.24737400 0.24737400 1
Cl Cl5 1 0.24737400 0.24737400 0.75262600 1
Cl Cl6 1 0.24737400 0.75262600 0.75262600 1
Cl Cl7 1 0.24737400 0.75262600 0.24737400 1
Cl Cl8 1 0.75262600 0.24737400 0.75262600 1
Cl Cl9 1 0.75262600 0.75262600 0.24737400 1
|
# generated using pymatgen
data_Rb2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87638400
_cell_length_b 10.87638400
_cell_length_c 10.87638400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SmAgCl6
_chemical_formula_sum 'Rb8 Sm4 Ag4 Cl24'
_cell_volume 1286.62977265
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24737400 0.00000000 1.0
Cl Cl17 1 0.74737400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75262600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74737400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25262600 1.0
Cl Cl21 1 0.75262600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74737400 0.50000000 1.0
Cl Cl23 1 0.74737400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25262600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24737400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75262600 1.0
Cl Cl27 1 0.75262600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24737400 0.50000000 1.0
Cl Cl29 1 0.24737400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75262600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24737400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75262600 1.0
Cl Cl33 1 0.25262600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74737400 0.00000000 1.0
Cl Cl35 1 0.24737400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25262600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74737400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25262600 1.0
Cl Cl39 1 0.25262600 0.50000000 0.00000000 1.0
|
[
[
2.220132586871062,
1.5698708073097563,
3.8453824399999994
],
[
6.660397760613179,
4.709612421929274,
11.536147319999998
],
[
0,
0,
0
],
[
4.440265173742119,
3.139741614619515,
7.690764879999998
],
[
3.3185387439603415,
4.726102344889255,
5.747877711425118
],
[
2.1968123141785667,
1.553380884349775,
7.690764879999999
],
[
5.561991603523897,
1.553380884349775,
9.633652048574877
],
[
3.318538743960343,
4.726102344889255,
9.633652048574877
],
[
5.561991603523896,
1.553380884349775,
5.747877711425118
],
[
6.683718033305672,
4.726102344889255,
7.690764879999997
]
] |
[
[
6.66039776061318,
0,
3.845382439999999
],
[
2.2201325868710584,
6.279483229239033,
3.8453824399999985
],
[
0,
0,
7.690764879999999
]
] |
[
37,
37,
62,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.164548
| 3.7353
| 0.022782
| 225
| 225
|
[
"Ag",
"Cl",
"Rb",
"Sm"
] |
mp-2584
|
mp-2584
|
TbFe3
|
# generated using pymatgen
data_TbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64857394
_cell_length_b 8.64857394
_cell_length_c 8.64857398
_cell_angle_alpha 34.37994378
_cell_angle_beta 34.37994378
_cell_angle_gamma 34.37994534
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe3
_chemical_formula_sum 'Tb3 Fe9'
_cell_volume 183.98079264
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.14186900 0.14186900 0.14186900 1
Tb Tb2 1 0.85813100 0.85813100 0.85813100 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
Fe Fe4 1 0.33269500 0.33269500 0.33269500 1
Fe Fe5 1 0.66730500 0.66730500 0.66730500 1
Fe Fe6 1 0.08238000 0.58052800 0.58052800 1
Fe Fe7 1 0.58052800 0.58052800 0.08238000 1
Fe Fe8 1 0.58052800 0.08238000 0.58052800 1
Fe Fe9 1 0.41947200 0.91762000 0.41947200 1
Fe Fe10 1 0.91762000 0.41947200 0.41947200 1
Fe Fe11 1 0.41947200 0.41947200 0.91762000 1
|
# generated using pymatgen
data_TbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11201389
_cell_length_b 5.11201389
_cell_length_c 24.38816159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe3
_chemical_formula_sum 'Tb9 Fe27'
_cell_volume 551.94238590
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.14186900 1.0
Tb Tb2 1 0.66666667 0.33333333 0.19146433 1.0
Tb Tb3 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb4 1 0.66666667 0.33333333 0.47520233 1.0
Tb Tb5 1 0.33333333 0.66666667 0.52479767 1.0
Tb Tb6 1 0.33333333 0.66666667 0.66666667 1.0
Tb Tb7 1 0.33333333 0.66666667 0.80853567 1.0
Tb Tb8 1 0.00000000 0.00000000 0.85813100 1.0
Fe Fe9 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe10 1 0.00000000 0.00000000 0.33269500 1.0
Fe Fe11 1 0.66666667 0.33333333 0.00063833 1.0
Fe Fe12 1 0.00123467 0.50061733 0.08114533 1.0
Fe Fe13 1 0.49938267 0.99876533 0.08114533 1.0
Fe Fe14 1 0.49938267 0.50061733 0.08114533 1.0
Fe Fe15 1 0.16728400 0.83271600 0.25218800 1.0
Fe Fe16 1 0.66543200 0.83271600 0.25218800 1.0
Fe Fe17 1 0.16728400 0.33456800 0.25218800 1.0
Fe Fe18 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe19 1 0.66666667 0.33333333 0.66602833 1.0
Fe Fe20 1 0.33333333 0.66666667 0.33397167 1.0
Fe Fe21 1 0.66790133 0.83395067 0.41447867 1.0
Fe Fe22 1 0.16604933 0.33209867 0.41447867 1.0
Fe Fe23 1 0.16604933 0.83395067 0.41447867 1.0
Fe Fe24 1 0.83395067 0.16604933 0.58552133 1.0
Fe Fe25 1 0.33209867 0.16604933 0.58552133 1.0
Fe Fe26 1 0.83395067 0.66790133 0.58552133 1.0
Fe Fe27 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe28 1 0.33333333 0.66666667 0.99936167 1.0
Fe Fe29 1 0.00000000 0.00000000 0.66730500 1.0
Fe Fe30 1 0.33456800 0.16728400 0.74781200 1.0
Fe Fe31 1 0.83271600 0.66543200 0.74781200 1.0
Fe Fe32 1 0.83271600 0.16728400 0.74781200 1.0
Fe Fe33 1 0.50061733 0.49938267 0.91885467 1.0
Fe Fe34 1 0.99876533 0.49938267 0.91885467 1.0
Fe Fe35 1 0.50061733 0.00123467 0.91885467 1.0
|
[
[
0,
0,
0
],
[
1.0061064144378633,
0.6179737250429369,
5.39635425908441
],
[
6.0856924594377775,
3.737972429810744,
6.27383758662459
],
[
3.5458994369378205,
2.1779730774268407,
5.835095922854501
],
[
2.3594060263440566,
1.4492015059890455,
1.0218391750037557
],
[
4.732392847531584,
2.9067446488646356,
10.648352670705243
],
[
3.0170081758409237,
0.3588428442368463,
7.544727052665432
],
[
4.116987816653279,
2.528748709384898,
8.297333500949033
],
[
1.6842020320422306,
2.5287487093848986,
7.54472705266543
],
[
5.407596841833411,
1.8271974454687832,
4.12546479304357
],
[
4.074790698034718,
3.997103310616835,
4.12546479304357
],
[
2.974811057222363,
1.8271974454687836,
3.372858344759965
]
] |
[
[
4.883660648263263,
0,
1.5108089328545014
],
[
2.208138225612378,
4.355946154853681,
1.510808932854501
],
[
0,
0,
8.64857398
]
] |
[
65,
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.054407
| 0
| 0
| 166
| 166
|
[
"Fe",
"Tb"
] |
mp-757163
|
mp-757163
|
LiVF6
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000737
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li1 V1 F6'
_cell_volume 98.74511193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
V V1 1 0.33333300 0.66666700 0.00000000 1
F F2 1 0.04448600 0.68382300 0.22966700 1
F F3 1 0.04448600 0.36066300 0.77033300 1
F F4 1 0.31617700 0.95551400 0.77033300 1
F F5 1 0.31617700 0.36066300 0.22966700 1
F F6 1 0.63933700 0.95551400 0.22966700 1
F F7 1 0.63933700 0.68382300 0.77033300 1
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li1 V1 F6'
_cell_volume 98.74511916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.33333333 0.66666667 0.00000000 1.0
F F2 1 0.04448600 0.68382300 0.22966700 1.0
F F3 1 0.04448600 0.36066300 0.77033300 1.0
F F4 1 0.31617700 0.95551400 0.77033300 1.0
F F5 1 0.31617700 0.36066300 0.22966700 1.0
F F6 1 0.63933700 0.95551400 0.22966700 1.0
F F7 1 0.63933700 0.68382300 0.77033300 1.0
|
[
[
2.317387,
0,
1.4189902859678438e-16
],
[
4.634774000000001,
2.863634346044559,
3.683514929401621e-7
],
[
3.5703193597420015,
4.104364062789631,
0.8014309536165132
],
[
1.0644546402580013,
4.104364062789631,
-0.8014298977214867
],
[
1.0644546402580009,
2.9373285441228427,
1.4752191243948594
],
[
3.5703193597420015,
2.9373285441228423,
-1.47521836873319
],
[
3.570319359742,
1.549210431221203,
0.673788520171157
],
[
1.0644546402580004,
1.549210431221203,
-0.6737881216188933
]
] |
[
[
4.634774,
0,
2.8379805719356876e-16
],
[
1.6445431233657513e-15,
4.295451519066838,
-2.47997972247276
],
[
0,
0,
4.95996055
]
] |
[
3,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.94504
| 3.1595
| 0.025445
| 149
| 149
|
[
"F",
"Li",
"V"
] |
mp-1189644
|
mp-1189644
|
Pr(LuS2)3
|
# generated using pymatgen
data_Pr(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94802600
_cell_length_b 11.00358300
_cell_length_c 11.20936251
_cell_angle_alpha 70.94544758
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(LuS2)3
_chemical_formula_sum 'Pr2 Lu6 S12'
_cell_volume 460.28042776
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.55078900 0.80397700 1
Pr Pr1 1 0.25000000 0.44921100 0.19602300 1
Lu Lu2 1 0.75000000 0.17929300 0.00000400 1
Lu Lu3 1 0.25000000 0.82070700 0.99999600 1
Lu Lu4 1 0.75000000 0.94353900 0.66592100 1
Lu Lu5 1 0.25000000 0.05646100 0.33407900 1
Lu Lu6 1 0.75000000 0.66086900 0.41287300 1
Lu Lu7 1 0.25000000 0.33913100 0.58712700 1
S S8 1 0.75000000 0.97790400 0.88832800 1
S S9 1 0.25000000 0.02209600 0.11167200 1
S S10 1 0.75000000 0.30208800 0.74857800 1
S S11 1 0.25000000 0.69791200 0.25142200 1
S S12 1 0.75000000 0.89268600 0.44240100 1
S S13 1 0.25000000 0.10731400 0.55759900 1
S S14 1 0.75000000 0.41922100 0.40762700 1
S S15 1 0.25000000 0.58077900 0.59237300 1
S S16 1 0.75000000 0.23030900 0.23019000 1
S S17 1 0.25000000 0.76969100 0.76981000 1
S S18 1 0.75000000 0.62125200 0.03610800 1
S S19 1 0.25000000 0.37874800 0.96389200 1
|
# generated using pymatgen
data_Pr(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00358300
_cell_length_b 3.94802600
_cell_length_c 11.20936251
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.05455242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(LuS2)3
_chemical_formula_sum 'Pr2 Lu6 S12'
_cell_volume 460.28042755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44921100 0.25000000 0.80397700 1.0
Pr Pr1 1 0.55078900 0.75000000 0.19602300 1.0
Lu Lu2 1 0.82070700 0.25000000 0.00000400 1.0
Lu Lu3 1 0.17929300 0.75000000 0.99999600 1.0
Lu Lu4 1 0.05646100 0.25000000 0.66592100 1.0
Lu Lu5 1 0.94353900 0.75000000 0.33407900 1.0
Lu Lu6 1 0.33913100 0.25000000 0.41287300 1.0
Lu Lu7 1 0.66086900 0.75000000 0.58712700 1.0
S S8 1 0.02209600 0.25000000 0.88832800 1.0
S S9 1 0.97790400 0.75000000 0.11167200 1.0
S S10 1 0.69791200 0.25000000 0.74857800 1.0
S S11 1 0.30208800 0.75000000 0.25142200 1.0
S S12 1 0.10731400 0.25000000 0.44240100 1.0
S S13 1 0.89268600 0.75000000 0.55759900 1.0
S S14 1 0.58077900 0.25000000 0.40762700 1.0
S S15 1 0.41922100 0.75000000 0.59237300 1.0
S S16 1 0.76969100 0.25000000 0.23019000 1.0
S S17 1 0.23030900 0.75000000 0.76981000 1.0
S S18 1 0.37874800 0.25000000 0.03610800 1.0
S S19 1 0.62125200 0.75000000 0.96389200 1.0
|
[
[
0.9870064999999997,
4.672098300933666,
7.398359748778852
],
[
2.9610194999999995,
5.72857822064231,
0.21868223940975387
],
[
0.9870064999999995,
8.535908025993054,
-2.948197761044225
],
[
2.9610195,
1.8647684955829218,
10.565239749232829
],
[
0.9870065,
0.5872325970847022,
7.261723883039718
],
[
2.9610194999999995,
9.813443924491274,
0.3553181051488881
],
[
0.9870064999999998,
3.527191829438582,
3.4097758767088098
],
[
2.9610194999999995,
6.873484692137393,
4.207266111479795
],
[
0.9870065,
0.2298133484207428,
9.878214665533335
],
[
2.9610194999999995,
10.170863173155233,
-2.2611726773447307
],
[
0.9870064999999996,
7.258756952526133,
5.883958568992344
],
[
2.9610195,
3.141919569049844,
1.7330834191962592
],
[
0.9870064999999999,
1.1161382002364044,
4.573526899308841
],
[
2.9610194999999995,
9.284538321339571,
3.0435150888797624
],
[
0.9870064999999997,
6.040494509524373,
2.4828944915266704
],
[
2.9610194999999995,
4.3601820120516015,
5.134147496661936
],
[
0.9870064999999996,
8.005307112568335,
-0.18469361857663416
],
[
2.9610195,
2.3953694090076403,
7.801735606765239
],
[
0.9870064999999998,
3.9392354311938576,
-0.9558365514839421
],
[
2.9610194999999995,
6.4614410903821184,
8.572878539672546
]
] |
[
[
3.948026,
0,
2.4174687019252644e-16
],
[
-6.368577605557523e-16,
10.400676521575976,
-3.5923205218113954
],
[
0,
0,
11.20936251
]
] |
[
59,
59,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.374563
| 1.0193
| 0
| 11
| 11
|
[
"Lu",
"Pr",
"S"
] |
mp-570771
|
mp-570771
|
BaLi2(MgSi)2
|
# generated using pymatgen
data_BaLi2(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11344331
_cell_length_b 9.11344331
_cell_length_c 9.11344386
_cell_angle_alpha 29.11075987
_cell_angle_beta 29.11075987
_cell_angle_gamma 29.11075938
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2(MgSi)2
_chemical_formula_sum 'Ba1 Li2 Mg2 Si2'
_cell_volume 158.48002797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.42955600 0.42955600 0.42955600 1
Li Li2 1 0.57044400 0.57044400 0.57044400 1
Mg Mg3 1 0.13567800 0.13567800 0.13567800 1
Mg Mg4 1 0.86432200 0.86432200 0.86432200 1
Si Si5 1 0.24210100 0.24210100 0.24210100 1
Si Si6 1 0.75789900 0.75789900 0.75789900 1
|
# generated using pymatgen
data_BaLi2(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58070211
_cell_length_b 4.58070211
_cell_length_c 26.16381422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2(MgSi)2
_chemical_formula_sum 'Ba3 Li6 Mg6 Si6'
_cell_volume 475.44007674
_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
Li Li3 1 0.66666667 0.33333333 0.76288933 1.0
Li Li4 1 0.66666667 0.33333333 0.90377733 1.0
Li Li5 1 0.33333333 0.66666667 0.09622267 1.0
Li Li6 1 0.33333333 0.66666667 0.23711067 1.0
Li Li7 1 0.00000000 0.00000000 0.42955600 1.0
Li Li8 1 0.00000000 0.00000000 0.57044400 1.0
Mg Mg9 1 0.33333333 0.66666667 0.80234467 1.0
Mg Mg10 1 0.00000000 0.00000000 0.86432200 1.0
Mg Mg11 1 0.00000000 0.00000000 0.13567800 1.0
Mg Mg12 1 0.66666667 0.33333333 0.19765533 1.0
Mg Mg13 1 0.66666667 0.33333333 0.46901133 1.0
Mg Mg14 1 0.33333333 0.66666667 0.53098867 1.0
Si Si15 1 0.33333333 0.66666667 0.90876767 1.0
Si Si16 1 0.00000000 0.00000000 0.75789900 1.0
Si Si17 1 0.00000000 0.00000000 0.24210100 1.0
Si Si18 1 0.66666667 0.33333333 0.09123233 1.0
Si Si19 1 0.66666667 0.33333333 0.57543433 1.0
Si Si20 1 0.33333333 0.66666667 0.42456567 1.0
|
[
[
0,
0,
0
],
[
2.792575215671895,
1.684794536892547,
7.4716963222144415
],
[
3.708498487574934,
2.237382168572042,
3.944152985254391
],
[
0.8820526779091231,
0.5321530910440244,
5.716348118190437
],
[
5.619021025337706,
3.3900236144205653,
5.6995011892783936
],
[
1.5739164446297604,
0.9495629025696823,
3.051736905388071
],
[
4.927157258617068,
2.9726138028949065,
8.36411240208076
]
] |
[
[
4.433685267646301,
0,
1.1512027237344151
],
[
2.0673884356005274,
3.922176705464589,
1.1512027237344151
],
[
0,
0,
9.11344386
]
] |
[
56,
3,
3,
12,
12,
14,
14
] |
[
1,
1,
1
] | -0.285067
| 0
| 0.000808
| 166
| 166
|
[
"Ba",
"Li",
"Mg",
"Si"
] |
mp-1188899
|
mp-1188899
|
MgH4(ClO5)2
|
# generated using pymatgen
data_MgH4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29842400
_cell_length_b 5.53061866
_cell_length_c 7.79768180
_cell_angle_alpha 107.16971622
_cell_angle_beta 109.86124978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH4(ClO5)2
_chemical_formula_sum 'Mg1 H4 Cl2 O10'
_cell_volume 204.04787253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
H H1 1 0.31111200 0.42165700 0.32537500 1
H H2 1 0.01426300 0.42165700 0.32537500 1
H H3 1 0.68888800 0.57834300 0.67462500 1
H H4 1 0.98573700 0.57834300 0.67462500 1
Cl Cl5 1 0.62100000 0.82906700 0.24199900 1
Cl Cl6 1 0.37900000 0.17093300 0.75800100 1
O O7 1 0.87855700 0.60773700 0.75711400 1
O O8 1 0.12144300 0.39226300 0.24288600 1
O O9 1 0.32146600 0.90744400 0.64293200 1
O O10 1 0.67853400 0.09255600 0.35706800 1
O O11 1 0.33523300 0.77809000 0.11728900 1
O O12 1 0.78205600 0.77809000 0.11728900 1
O O13 1 0.66476700 0.22191000 0.88271100 1
O O14 1 0.21794400 0.22191000 0.88271100 1
O O15 1 0.31942100 0.33908000 0.63884200 1
O O16 1 0.68057900 0.66092000 0.36115800 1
|
# generated using pymatgen
data_MgH4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.66772201
_cell_length_b 5.29842400
_cell_length_c 5.53061866
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.29278173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH4(ClO5)2
_chemical_formula_sum 'Mg2 H8 Cl4 O20'
_cell_volume 408.09574522
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.83731250 0.85157550 0.57834300 1.0
H H3 1 0.83731250 0.14842450 0.57834300 1.0
H H4 1 0.66268750 0.64842450 0.42165700 1.0
H H5 1 0.66268750 0.35157550 0.42165700 1.0
H H6 1 0.33731250 0.35157550 0.57834300 1.0
H H7 1 0.33731250 0.64842450 0.57834300 1.0
H H8 1 0.16268750 0.14842450 0.42165700 1.0
H H9 1 0.16268750 0.85157550 0.42165700 1.0
Cl Cl10 1 0.87900050 0.50000000 0.17093300 1.0
Cl Cl11 1 0.62099950 0.00000000 0.82906700 1.0
Cl Cl12 1 0.37900050 0.00000000 0.17093300 1.0
Cl Cl13 1 0.12099950 0.50000000 0.82906700 1.0
O O14 1 0.62144300 0.50000000 0.39226300 1.0
O O15 1 0.87855700 0.00000000 0.60773700 1.0
O O16 1 0.67853400 0.00000000 0.09255600 1.0
O O17 1 0.82146600 0.50000000 0.90744400 1.0
O O18 1 0.94135550 0.72341150 0.22191000 1.0
O O19 1 0.94135550 0.27658850 0.22191000 1.0
O O20 1 0.55864450 0.77658850 0.77809000 1.0
O O21 1 0.55864450 0.22341150 0.77809000 1.0
O O22 1 0.68057900 0.00000000 0.66092000 1.0
O O23 1 0.81942100 0.50000000 0.33908000 1.0
O O24 1 0.12144300 0.00000000 0.39226300 1.0
O O25 1 0.37855700 0.50000000 0.60773700 1.0
O O26 1 0.17853400 0.50000000 0.09255600 1.0
O O27 1 0.32146600 0.00000000 0.90744400 1.0
O O28 1 0.44135550 0.22341150 0.22191000 1.0
O O29 1 0.44135550 0.77658850 0.22191000 1.0
O O30 1 0.05864450 0.27658850 0.77809000 1.0
O O31 1 0.05864450 0.72341150 0.77809000 1.0
O O32 1 0.18057900 0.50000000 0.66092000 1.0
O O33 1 0.31942100 0.00000000 0.33908000 1.0
|
[
[
4.688381492547552,
2.6255644995256286,
5.181248613904095
],
[
4.571101277825605,
3.0369536986983015,
2.5418456515387726
],
[
3.091824412622305,
3.0369536986983015,
3.0762051136088693
],
[
-0.17760205714709262,
2.214175300352956,
1.8230750900290082
],
[
1.301674808056208,
2.214175300352956,
1.2887156279589116
],
[
1.787851727222871,
0.897591233194828,
4.949334143384094
],
[
2.605647493455641,
4.353537765856429,
-0.5844134018163138
],
[
0.373839692121715,
2.0598236145548436,
1.0349071115957749
],
[
4.019659528556798,
3.1913053844964137,
3.330013629972006
],
[
3.326727648014426,
0.486023495636188,
1.411757901123812
],
[
1.066771572664087,
4.765105503415069,
2.9531628404439694
],
[
0.9551977879710921,
1.1652780361794641,
6.128474710077965
],
[
3.1818346529790067,
1.1652780361794641,
5.324146253790268
],
[
3.4383014327074206,
4.085850962871793,
-1.7635539685101853
],
[
1.2116645676995068,
4.085850962871793,
-0.9592255122224876
],
[
3.001717487275508,
3.4705761780529567,
0.5120264546525828
],
[
1.3917817334030045,
1.7805528209983006,
3.852894286915198
]
] |
[
[
4.9832637644165905,
0,
-1.8001053130382674
],
[
-0.5897645437380782,
5.251128999051257,
-1.6326557446726295
],
[
0,
0,
7.797681799278677
]
] |
[
12,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.053597
| 5.113
| 0.006278
| 12
| 12
|
[
"Cl",
"H",
"Mg",
"O"
] |
mp-1184298
|
mp-1184298
|
FeRe3
|
# generated using pymatgen
data_FeRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44585854
_cell_length_b 5.44585854
_cell_length_c 4.37106700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe3
_chemical_formula_sum 'Fe2 Re6'
_cell_volume 112.26665392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.33333300 0.66666700 0.75000000 1
Fe Fe1 1 0.66666700 0.33333300 0.25000000 1
Re Re2 1 0.16767300 0.33534600 0.25000000 1
Re Re3 1 0.66465400 0.83232700 0.25000000 1
Re Re4 1 0.16767300 0.83232700 0.25000000 1
Re Re5 1 0.83232700 0.66465400 0.75000000 1
Re Re6 1 0.33534600 0.16767300 0.75000000 1
Re Re7 1 0.83232700 0.16767300 0.75000000 1
|
# generated using pymatgen
data_FeRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44585854
_cell_length_b 5.44585854
_cell_length_c 4.37106700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe3
_chemical_formula_sum 'Fe2 Re6'
_cell_volume 112.26666127
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.33333333 0.66666667 0.75000000 1.0
Fe Fe1 1 0.66666667 0.33333333 0.25000000 1.0
Re Re2 1 0.16767300 0.33534600 0.25000000 1.0
Re Re3 1 0.66465400 0.83232700 0.25000000 1.0
Re Re4 1 0.16767300 0.83232700 0.25000000 1.0
Re Re5 1 0.83232700 0.66465400 0.75000000 1.0
Re Re6 1 0.33534600 0.16767300 0.75000000 1.0
Re Re7 1 0.83232700 0.16767300 0.75000000 1.0
|
[
[
1.0927667500000011,
3.144167685248473,
3.616333686313411e-7
],
[
3.2783002500000005,
1.5720838426242365,
2.722929450816685
],
[
3.2783002500000014,
3.925463485439708,
-1.3532436600380442
],
[
3.2783002500000005,
1.5815760848660017,
1.819084565491817e-7
],
[
3.2783002500000014,
3.925463485439708,
1.353244563029696
],
[
1.0927667500000002,
0.7907880424330005,
4.0761734724880965
],
[
1.0927667500000011,
3.134675443006708,
2.7229296305415978
],
[
1.0927667500000002,
0.7907880424330005,
1.3696852494203575
]
] |
[
[
4.371067,
0,
2.676506605204312e-16
],
[
1.8056492975879854e-15,
4.716251527872709,
-2.7229287275499465
],
[
0,
0,
5.44585854
]
] |
[
26,
26,
75,
75,
75,
75,
75,
75
] |
[
1,
1,
1
] | 0.006044
| 0
| 0.013093
| 194
| 194
|
[
"Fe",
"Re"
] |
mp-1094085
|
mp-1094085
|
Nd3SnN
|
# generated using pymatgen
data_Nd3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01413400
_cell_length_b 5.01413400
_cell_length_c 5.01413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3SnN
_chemical_formula_sum 'Nd3 Sn1 N1'
_cell_volume 126.06304937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01413400
_cell_length_b 5.01413400
_cell_length_c 5.01413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3SnN
_chemical_formula_sum 'Nd3 Sn1 N1'
_cell_volume 126.06304937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.507067,
2.507067,
3.0702715767979575e-16
],
[
2.507067,
0,
2.507067
],
[
-1.5351357883989787e-16,
2.507067,
2.507067
],
[
0,
0,
0
],
[
2.507067,
2.507067,
2.5070670000000006
]
] |
[
[
5.014134,
0,
3.0702715767979575e-16
],
[
-3.0702715767979575e-16,
5.014134,
3.0702715767979575e-16
],
[
0,
0,
5.014134
]
] |
[
60,
60,
60,
50,
7
] |
[
1,
1,
1
] | -1.022172
| 0
| 0
| 221
| 221
|
[
"N",
"Nd",
"Sn"
] |
mp-1181462
|
mp-1181462
|
DyAgSe2
|
# generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28335300
_cell_length_b 6.84881000
_cell_length_c 13.85537500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgSe2
_chemical_formula_sum 'Dy4 Ag4 Se8'
_cell_volume 406.45949172
_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 0.27169700 0.70876200 0.62831800 1
Dy Dy1 1 0.77169700 0.79123800 0.37168200 1
Dy Dy2 1 0.72830300 0.20876200 0.87168200 1
Dy Dy3 1 0.22830300 0.29123800 0.12831800 1
Ag Ag4 1 0.49804300 0.70449500 0.87591600 1
Ag Ag5 1 0.99804300 0.79550500 0.12408400 1
Ag Ag6 1 0.50195700 0.20449500 0.62408400 1
Ag Ag7 1 0.00195700 0.29550500 0.37591600 1
Se Se8 1 0.76979900 0.91081300 0.72681300 1
Se Se9 1 0.26979900 0.58918700 0.27318700 1
Se Se10 1 0.23020100 0.41081300 0.77318700 1
Se Se11 1 0.73020100 0.08918700 0.22681300 1
Se Se12 1 0.76511500 0.51235400 0.52710700 1
Se Se13 1 0.26511500 0.98764600 0.47289300 1
Se Se14 1 0.23488500 0.01235400 0.97289300 1
Se Se15 1 0.73488500 0.48764600 0.02710700 1
|
# generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28335300
_cell_length_b 6.84881000
_cell_length_c 13.85537500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgSe2
_chemical_formula_sum 'Dy4 Ag4 Se8'
_cell_volume 406.45949172
_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 0.27169700 0.70876200 0.62831800 1.0
Dy Dy1 1 0.77169700 0.79123800 0.37168200 1.0
Dy Dy2 1 0.72830300 0.20876200 0.87168200 1.0
Dy Dy3 1 0.22830300 0.29123800 0.12831800 1.0
Ag Ag4 1 0.49804300 0.70449500 0.87591600 1.0
Ag Ag5 1 0.99804300 0.79550500 0.12408400 1.0
Ag Ag6 1 0.50195700 0.20449500 0.62408400 1.0
Ag Ag7 1 0.00195700 0.29550500 0.37591600 1.0
Se Se8 1 0.76979900 0.91081300 0.72681300 1.0
Se Se9 1 0.26979900 0.58918700 0.27318700 1.0
Se Se10 1 0.23020100 0.41081300 0.77318700 1.0
Se Se11 1 0.73020100 0.08918700 0.22681300 1.0
Se Se12 1 0.76511500 0.51235400 0.52710700 1.0
Se Se13 1 0.26511500 0.98764600 0.47289300 1.0
Se Se14 1 0.23488500 0.01235400 0.97289300 1.0
Se Se15 1 0.73488500 0.48764600 0.02710700 1.0
|
[
[
1.1637741600409999,
4.85417627322,
8.70558150925
],
[
3.305450660040999,
5.41903872678,
5.1497934907500005
],
[
3.1195788399590003,
1.42977127322,
12.07748099075
],
[
0.9779023399589999,
1.99463372678,
1.77789400925
],
[
2.1332939781789997,
4.82495240095,
12.136144648500002
],
[
4.274970478179,
5.44826259905,
1.7192303515000007
],
[
2.150059021821,
1.40054740095,
8.6469178515
],
[
0.008382521820999876,
2.0238575990500003,
5.2084571485
],
[
3.2973208560469995,
6.23798518253,
10.070266669875002
],
[
1.1556443560469998,
4.03522981747,
3.785108330125001
],
[
0.9860321439529998,
2.81358018253,
10.712795830125
],
[
3.127708643953,
0.6108248174700001,
3.1425791698750003
],
[
3.277257630595,
3.50901519874,
7.303265150125
],
[
1.1355811305949994,
6.76419980126,
6.552109849875001
],
[
1.006095369405,
0.08461019874,
13.479797349875001
],
[
3.147771869405,
3.3397948012600005,
0.3755776501250004
]
] |
[
[
4.283353,
0,
2.6227972705341065e-16
],
[
-4.1936866222341925e-16,
6.84881,
4.1936866222341925e-16
],
[
0,
0,
13.855375
]
] |
[
66,
66,
66,
66,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.442293
| 1.6972
| 0
| 19
| 19
|
[
"Ag",
"Dy",
"Se"
] |
mp-1222943
|
mp-1222943
|
LaCeC4
|
# generated using pymatgen
data_LaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23875682
_cell_length_b 4.23875682
_cell_length_c 5.48712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.34176904
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeC4
_chemical_formula_sum 'La1 Ce1 C4'
_cell_volume 97.27998040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
C C2 1 0.60147000 0.39853000 0.00000000 1
C C3 1 0.10031500 0.89968500 0.50000000 1
C C4 1 0.89968500 0.10031500 0.50000000 1
C C5 1 0.39853000 0.60147000 0.00000000 1
|
# generated using pymatgen
data_LaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48645400
_cell_length_b 6.46274400
_cell_length_c 5.48712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeC4
_chemical_formula_sum 'La2 Ce2 C8'
_cell_volume 194.55996084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.50000000 0.89853000 0.00000000 1.0
C C5 1 0.50000000 0.39968500 0.50000000 1.0
C C6 1 0.50000000 0.60031500 0.50000000 1.0
C C7 1 0.50000000 0.10147000 0.00000000 1.0
C C8 1 0.00000000 0.39853000 0.00000000 1.0
C C9 1 0.00000000 0.89968500 0.50000000 1.0
C C10 1 0.00000000 0.10031500 0.50000000 1.0
C C11 1 0.00000000 0.60147000 0.00000000 1.0
|
[
[
1.7753541179239454,
2.0912704586532316,
2.7435620000000003
],
[
0,
0,
0
],
[
1.2754311735646309,
2.515672885532318,
2.595489985988507e-16
],
[
3.7445243358824807,
0.4195715921195979,
2.7435620000000003
],
[
-0.19381610003459032,
3.7629693251868646,
2.7435620000000003
],
[
2.27527706228326,
1.6668680317741449,
2.595489985988507e-16
]
] |
[
[
4.23875682,
0,
2.595489985988507e-16
],
[
-0.6880485841521093,
4.182540917306463,
2.595489985988507e-16
],
[
0,
0,
5.487124
]
] |
[
57,
58,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.136845
| 0
| 0.050895
| 65
| 65
|
[
"C",
"Ce",
"La"
] |
mp-761842
|
mp-761842
|
Hf3SnO8
|
# generated using pymatgen
data_Hf3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77872000
_cell_length_b 4.90778800
_cell_length_c 5.25148408
_cell_angle_alpha 89.62733092
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3SnO8
_chemical_formula_sum 'Hf3 Sn1 O8'
_cell_volume 148.93278581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.18025400 0.00000000 0.50000000 1
Hf Hf1 1 0.67816500 0.50000000 0.50000000 1
Hf Hf2 1 0.32481900 0.50000000 0.00000000 1
Sn Sn3 1 0.82877800 0.00000000 0.00000000 1
O O4 1 0.89115200 0.77439600 0.67132700 1
O O5 1 0.10656900 0.77325100 0.17479800 1
O O6 1 0.39138900 0.72141400 0.67050100 1
O O7 1 0.60488100 0.72800300 0.17130800 1
O O8 1 0.60488100 0.27199700 0.82869200 1
O O9 1 0.39138900 0.27858600 0.32949900 1
O O10 1 0.89115200 0.22560400 0.32867300 1
O O11 1 0.10656900 0.22674900 0.82520200 1
|
# generated using pymatgen
data_Hf3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90778800
_cell_length_b 5.77872000
_cell_length_c 5.25148408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37266908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3SnO8
_chemical_formula_sum 'Hf3 Sn1 O8'
_cell_volume 148.93278569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.81974600 0.50000000 1.0
Hf Hf1 1 0.50000000 0.32183500 0.50000000 1.0
Hf Hf2 1 0.50000000 0.67518100 0.00000000 1.0
Sn Sn3 1 0.00000000 0.17122200 0.00000000 1.0
O O4 1 0.22560400 0.10884800 0.67132700 1.0
O O5 1 0.22674900 0.89343100 0.17479800 1.0
O O6 1 0.27858600 0.60861100 0.67050100 1.0
O O7 1 0.27199700 0.39511900 0.17130800 1.0
O O8 1 0.72800300 0.39511900 0.82869200 1.0
O O9 1 0.72141400 0.60861100 0.32949900 1.0
O O10 1 0.77439600 0.10884800 0.32867300 1.0
O O11 1 0.77325100 0.89343100 0.82520200 1.0
|
[
[
0.017078500005887048,
2.6256864979393315,
1.0416373948800002
],
[
2.470972500005887,
2.6256864979393315,
3.9189256488
],
[
2.488051000011774,
5.251372995878663,
1.8770380516800003
],
[
0.034157000011774095,
5.251372995878663,
4.7892760041599995
],
[
3.823501912394904,
3.5253884792042354,
5.14971788544
],
[
3.800922554076058,
0.9179294969335986,
0.6158324116800001
],
[
3.563449274896895,
3.5210508451096394,
2.2617274420800006
],
[
3.578735754722017,
0.899602205177982,
3.49543793232
],
[
1.363209245289757,
4.351770790700681,
3.49543793232
],
[
1.3784957251148795,
1.7303221507690234,
2.26172744208
],
[
1.1184430876168698,
1.7259845166744279,
5.14971788544
],
[
1.141022445935716,
4.333443498945065,
0.6158324116800002
]
] |
[
[
4.907788,
0,
3.005153432546895e-16
],
[
0.034157000011774095,
5.251372995878663,
3.2156065846726414e-16
],
[
0,
0,
5.77872
]
] |
[
72,
72,
72,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.515736
| 3.6368
| 0.025992
| 3
| 3
|
[
"Hf",
"Sn",
"O"
] |
mp-504747
|
mp-504747
|
V2Cu3O8
|
# generated using pymatgen
data_V2Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13805000
_cell_length_b 5.78183007
_cell_length_c 6.58290416
_cell_angle_alpha 109.97059076
_cell_angle_beta 87.36803449
_cell_angle_gamma 112.41300027
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cu3O8
_chemical_formula_sum 'V2 Cu3 O8'
_cell_volume 169.11500688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.35997300 0.67174100 0.78949900 1
V V1 1 0.64002700 0.32825900 0.21050100 1
Cu Cu2 1 0.26090200 0.82571200 0.33508700 1
Cu Cu3 1 0.73909800 0.17428800 0.66491300 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.37833200 0.87133000 0.62731700 1
O O6 1 0.62166800 0.12867000 0.37268300 1
O O7 1 0.21620800 0.80592800 0.03720300 1
O O8 1 0.78379200 0.19407200 0.96279700 1
O O9 1 0.31549900 0.33181600 0.15507200 1
O O10 1 0.13462100 0.35205000 0.65202200 1
O O11 1 0.68450100 0.66818400 0.84492800 1
O O12 1 0.86537900 0.64795000 0.34797800 1
|
# generated using pymatgen
data_V2Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13805000
_cell_length_b 5.78183007
_cell_length_c 6.58290416
_cell_angle_alpha 109.97059076
_cell_angle_beta 87.36803449
_cell_angle_gamma 112.41300027
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cu3O8
_chemical_formula_sum 'V2 Cu3 O8'
_cell_volume 169.11500698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.35997300 0.67174100 0.78949900 1.0
V V1 1 0.64002700 0.32825900 0.21050100 1.0
Cu Cu2 1 0.26090200 0.82571200 0.33508700 1.0
Cu Cu3 1 0.73909800 0.17428800 0.66491300 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.37833200 0.87133000 0.62731700 1.0
O O6 1 0.62166800 0.12867000 0.37268300 1.0
O O7 1 0.21620800 0.80592800 0.03720300 1.0
O O8 1 0.78379200 0.19407200 0.96279700 1.0
O O9 1 0.31549900 0.33181600 0.15507200 1.0
O O10 1 0.13462100 0.35205000 0.65202200 1.0
O O11 1 0.68450100 0.66818400 0.84492800 1.0
O O12 1 0.86537900 0.64795000 0.34797800 1.0
|
[
[
4.7064591005055325,
3.3622230582171517,
2.8632123237863567
],
[
2.5422205621021767,
1.643014165976625,
5.930346006942486
],
[
5.540764175178664,
4.132884438863492,
6.18198644963038
],
[
1.7079154874290443,
0.8723527853302849,
2.6115718810984623
],
[
0,
0,
0
],
[
5.034569403652046,
4.361213350556763,
4.320640305303511
],
[
2.214110258955663,
0.6440238736370133,
4.47291802542533
],
[
5.728298007599935,
4.0338608256200414,
8.114405684400708
],
[
1.5203816550077744,
0.9713763985737346,
0.6791526463281333
],
[
4.2154294681616475,
1.6608177947830822,
6.378823268880069
],
[
5.186625450544217,
1.7620937647774189,
3.190081904867054
],
[
3.0332501944460613,
3.3444194294106944,
2.4147350618487735
],
[
2.062054212063491,
3.2431434594163577,
5.603476425861788
]
] |
[
[
5.132629902700166,
0,
0.23594084938408885
],
[
2.1160497599075425,
5.005237224193777,
1.9747133213447536
],
[
0,
0,
6.58290416
]
] |
[
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.656074
| 0.105
| 0.020705
| 2
| 2
|
[
"Cu",
"O",
"V"
] |
mp-505693
|
mp-505693
|
Mg2GeB2Rh5
|
# generated using pymatgen
data_Mg2GeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42012100
_cell_length_b 9.42012100
_cell_length_c 2.93730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2GeB2Rh5
_chemical_formula_sum 'Mg4 Ge2 B4 Rh10'
_cell_volume 260.65238997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82533500 0.32533500 0.00000000 1
Mg Mg1 1 0.32533500 0.17466500 0.00000000 1
Mg Mg2 1 0.67466500 0.82533500 0.00000000 1
Mg Mg3 1 0.17466500 0.67466500 0.00000000 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.62525400 0.12525400 0.00000000 1
B B7 1 0.12525400 0.37474600 0.00000000 1
B B8 1 0.87474600 0.62525400 0.00000000 1
B B9 1 0.37474600 0.87474600 0.00000000 1
Rh Rh10 1 0.07206700 0.21361600 0.50000000 1
Rh Rh11 1 0.21361600 0.92793300 0.50000000 1
Rh Rh12 1 0.78638400 0.07206700 0.50000000 1
Rh Rh13 1 0.92793300 0.78638400 0.50000000 1
Rh Rh14 1 0.42793300 0.71361600 0.50000000 1
Rh Rh15 1 0.57206700 0.28638400 0.50000000 1
Rh Rh16 1 0.71361600 0.57206700 0.50000000 1
Rh Rh17 1 0.28638400 0.42793300 0.50000000 1
Rh Rh18 1 0.50000000 0.00000000 0.50000000 1
Rh Rh19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg2GeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42012100
_cell_length_b 9.42012100
_cell_length_c 2.93730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2GeB2Rh5
_chemical_formula_sum 'Mg4 Ge2 B4 Rh10'
_cell_volume 260.65238997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32533500 0.82533500 0.00000000 1.0
Mg Mg1 1 0.17466500 0.32533500 0.00000000 1.0
Mg Mg2 1 0.82533500 0.67466500 0.00000000 1.0
Mg Mg3 1 0.67466500 0.17466500 0.00000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.12525400 0.62525400 0.00000000 1.0
B B7 1 0.37474600 0.12525400 0.00000000 1.0
B B8 1 0.62525400 0.87474600 0.00000000 1.0
B B9 1 0.87474600 0.37474600 0.00000000 1.0
Rh Rh10 1 0.21361600 0.07206700 0.50000000 1.0
Rh Rh11 1 0.92793300 0.21361600 0.50000000 1.0
Rh Rh12 1 0.07206700 0.78638400 0.50000000 1.0
Rh Rh13 1 0.78638400 0.92793300 0.50000000 1.0
Rh Rh14 1 0.71361600 0.42793300 0.50000000 1.0
Rh Rh15 1 0.28638400 0.57206700 0.50000000 1.0
Rh Rh16 1 0.57206700 0.71361600 0.50000000 1.0
Rh Rh17 1 0.42793300 0.28638400 0.50000000 1.0
Rh Rh18 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.9373029999999996,
7.774755565535,
3.064695065535001
],
[
2.937303,
3.0646950655350005,
1.6453654344650006
],
[
-3.8915760139303186e-16,
6.355425934465,
7.774755565535001
],
[
2.937303,
1.645365434465,
6.355425934465001
],
[
0,
0,
0
],
[
2.9373029999999996,
4.7100605,
4.710060500000001
],
[
-3.606565434717953e-16,
5.889968335733999,
1.1799078357340005
],
[
2.937303,
1.179907835734,
3.5301526642660006
],
[
2.9373029999999996,
8.240213164266,
5.889968335734
],
[
2.937303,
3.530152664266,
8.240213164266002
],
[
1.4686515,
0.6788798601070002,
2.0122885675360003
],
[
1.4686514999999996,
2.012288567536,
8.741241139893
],
[
1.4686514999999993,
7.407832432464,
0.6788798601070006
],
[
1.4686514999999993,
8.741241139893,
7.407832432464001
],
[
1.4686514999999996,
4.031180639893001,
6.722349067536
],
[
1.4686514999999996,
5.388940360107,
2.6977719324640006
],
[
1.4686514999999993,
6.722349067536,
5.388940360107
],
[
1.4686514999999996,
2.6977719324639997,
4.031180639893
],
[
1.4686514999999996,
4.7100605,
3.7833699368266707e-16
],
[
1.468651499999999,
9.420121,
4.710060500000001
]
] |
[
[
2.937303,
0,
1.798579358537959e-16
],
[
-5.768160515115382e-16,
9.420121,
5.768160515115382e-16
],
[
0,
0,
9.420121
]
] |
[
12,
12,
12,
12,
32,
32,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.638346
| 0
| 0
| 127
| 127
|
[
"B",
"Ge",
"Mg",
"Rh"
] |
mp-1205511
|
mp-1205511
|
Rb2NiP2
|
# generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78723279
_cell_length_b 7.78723279
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.38394726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiP2
_chemical_formula_sum 'Rb4 Ni2 P4'
_cell_volume 277.60577011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78843400 0.21156600 0.25000000 1
Rb Rb1 1 0.21156600 0.78843400 0.75000000 1
Rb Rb2 1 0.41358100 0.58641900 0.25000000 1
Rb Rb3 1 0.58641900 0.41358100 0.75000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
P P6 1 0.93354800 0.74474000 0.25000000 1
P P7 1 0.06645200 0.25526000 0.75000000 1
P P8 1 0.25526000 0.06645200 0.25000000 1
P P9 1 0.74474000 0.93354800 0.75000000 1
|
# generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78045600
_cell_length_b 14.02103400
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiP2
_chemical_formula_sum 'Rb8 Ni4 P8'
_cell_volume 555.21154048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.21156600 0.75000000 1.0
Rb Rb1 1 0.50000000 0.28843400 0.25000000 1.0
Rb Rb2 1 0.50000000 0.08641900 0.75000000 1.0
Rb Rb3 1 0.00000000 0.41358100 0.25000000 1.0
Rb Rb4 1 0.50000000 0.71156600 0.75000000 1.0
Rb Rb5 1 0.00000000 0.78843400 0.25000000 1.0
Rb Rb6 1 0.00000000 0.58641900 0.75000000 1.0
Rb Rb7 1 0.50000000 0.91358100 0.25000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1.0
P P12 1 0.66085600 0.40559600 0.75000000 1.0
P P13 1 0.83914400 0.09440400 0.25000000 1.0
P P14 1 0.33914400 0.40559600 0.75000000 1.0
P P15 1 0.16085600 0.09440400 0.25000000 1.0
P P16 1 0.16085600 0.90559600 0.75000000 1.0
P P17 1 0.33914400 0.59440400 0.25000000 1.0
P P18 1 0.83914400 0.90559600 0.75000000 1.0
P P19 1 0.66085600 0.59440400 0.25000000 1.0
|
[
[
4.380067500000001,
1.2914323660106177,
2.670501380951607
],
[
1.4600225000000011,
4.812725986515864,
2.1648109494912156
],
[
4.380067500000002,
3.5795944369302264,
-0.38513250301503993
],
[
1.4600225000000002,
2.5245639155962545,
5.220444833457863
],
[
0,
0,
0
],
[
2.920045,
0,
1.7880118813081166e-16
],
[
4.3800675,
0.40563353084209014,
6.120779923007187
],
[
1.4600225000000022,
5.698524821684392,
-1.2854675925643644
],
[
4.380067500000002,
4.546010891460571,
4.118527698335068
],
[
1.4600225000000007,
1.5581474610659098,
0.716784632107756
]
] |
[
[
5.84009,
0,
3.576023762616233e-16
],
[
2.337018960177638e-15,
6.104158352526481,
-2.9519204595571775
],
[
0,
0,
7.78723279
]
] |
[
37,
37,
37,
37,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.43626
| 0.6836
| 0
| 63
| 63
|
[
"Ni",
"P",
"Rb"
] |
mp-1276200
|
mp-1276200
|
Li3MnOF4
|
# generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27070997
_cell_length_b 5.51547503
_cell_length_c 7.51960600
_cell_angle_alpha 109.93178651
_cell_angle_beta 69.10813326
_cell_angle_gamma 103.21475373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnOF4
_chemical_formula_sum 'Li6 Mn2 O2 F8'
_cell_volume 190.56236363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63751900 0.72048000 0.77072300 1
Li Li1 1 0.63764200 0.72074900 0.27082900 1
Li Li2 1 0.74072100 0.33518600 0.39864300 1
Li Li3 1 0.74056300 0.33527700 0.89863600 1
Li Li4 1 0.21593300 0.58951000 0.59336500 1
Li Li5 1 0.21571700 0.58957900 0.09343600 1
Mn Mn6 1 0.01454600 0.01518200 0.00018500 1
Mn Mn7 1 0.01488200 0.01519600 0.50001300 1
O O8 1 0.96064200 0.00941900 0.76216500 1
O O9 1 0.96100500 0.00955900 0.26210100 1
F F10 1 0.83685600 0.39253500 0.63894700 1
F F11 1 0.83672000 0.39241400 0.13903000 1
F F12 1 0.35384200 0.25406600 0.47531200 1
F F13 1 0.35359000 0.25406300 0.97513600 1
F F14 1 0.66731100 0.74751800 0.52013000 1
F F15 1 0.66734100 0.74741300 0.01984600 1
F F16 1 0.23882200 0.69192400 0.36329300 1
F F17 1 0.23869700 0.69193900 0.86326700 1
|
# generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84837541
_cell_length_b 3.75980300
_cell_length_c 6.70147291
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.82917393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnOF4
_chemical_formula_sum 'Li6 Mn2 O2 F8'
_cell_volume 190.56236468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54155650 0.00000000 0.72061450 1.0
Li Li1 1 0.29733425 0.50000000 0.33523150 1.0
Li Li2 1 0.68689925 0.50000000 0.58954450 1.0
Li Li3 1 0.04155650 0.50000000 0.72061450 1.0
Li Li4 1 0.79733425 0.00000000 0.33523150 1.0
Li Li5 1 0.18689925 0.00000000 0.58954450 1.0
Mn Mn6 1 0.50027700 0.50000000 0.01518900 1.0
Mn Mn7 1 0.00027700 0.00000000 0.01518900 1.0
O O8 1 0.02437225 0.50000000 0.00948900 1.0
O O9 1 0.52437225 0.00000000 0.00948900 1.0
F F10 1 0.27788275 0.00000000 0.39247450 1.0
F F11 1 0.45021375 0.50000000 0.25406450 1.0
F F12 1 0.54010925 0.50000000 0.74746550 1.0
F F13 1 0.72662550 0.00000000 0.69193150 1.0
F F14 1 0.77788275 0.50000000 0.39247450 1.0
F F15 1 0.95021375 0.00000000 0.25406450 1.0
F F16 1 0.04010925 0.00000000 0.74746550 1.0
F F17 1 0.22662550 0.50000000 0.69193150 1.0
|
[
[
0.7850783082525218,
3.7079116418001443,
4.305388301257108
],
[
3.258510551051756,
3.7092960358591656,
-0.3494354730073153
],
[
0.11518943719993918,
1.7250167548973228,
2.3952407490218963
],
[
2.586977986845521,
1.7254850815120846,
5.227636449581381
],
[
2.992807771547962,
3.0338815677848143,
2.377550054874081
],
[
0.5192120951271096,
3.0342366725806222,
-0.4539615578385344
],
[
0.046851838138348936,
0.07813334797053323,
-0.04065887464389204
],
[
2.5203993340058237,
0.07820539821895817,
2.7899788376551764
],
[
3.558526123159022,
0.04847437785103758,
4.379577149324767
],
[
1.0870046636797972,
0.04919488033528699,
1.5461744376091053
],
[
1.6808398594404859,
2.0201603046774643,
3.523818643583322
],
[
4.15354537772024,
2.0195375846732198,
-1.130273030129471
],
[
3.665486007996195,
1.307537029737946,
1.7931832477867164
],
[
1.1906140560804719,
1.3075215903989976,
6.447579427143762
],
[
-0.35320279731409865,
3.847061257293971,
2.8045491684104116
],
[
2.1184812697498203,
3.8465208804307833,
-1.8519399478109084
],
[
1.7927861497283115,
3.5609497207985266,
0.9300985183026903
],
[
-0.68074671964589,
3.5610269174932676,
5.585094873128183
]
] |
[
[
4.945520813589626,
0,
-1.8226923685057803
],
[
-1.7125957691107792,
5.146446316067266,
-1.00078511880175
],
[
0,
0,
7.487169244404188
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.834165
| 1.9379
| 0.072157
| 8
| 8
|
[
"F",
"Li",
"Mn",
"O"
] |
mp-1226924
|
mp-1226924
|
Ce3UO8
|
# generated using pymatgen
data_Ce3UO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74175838
_cell_length_b 12.74175838
_cell_length_c 12.74175869
_cell_angle_alpha 17.50789590
_cell_angle_beta 17.50789590
_cell_angle_gamma 17.50789430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3UO8
_chemical_formula_sum 'Ce3 U1 O8'
_cell_volume 163.39830241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24998600 0.24998600 0.24998600 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Ce Ce2 1 0.75001400 0.75001400 0.75001400 1
U U3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.81161300 0.81161300 0.81161300 1
O O5 1 0.05708300 0.05708300 0.05708300 1
O O6 1 0.31593500 0.31593500 0.31593500 1
O O7 1 0.56481000 0.56481000 0.56481000 1
O O8 1 0.43519000 0.43519000 0.43519000 1
O O9 1 0.68406500 0.68406500 0.68406500 1
O O10 1 0.94291700 0.94291700 0.94291700 1
O O11 1 0.18838700 0.18838700 0.18838700 1
|
# generated using pymatgen
data_Ce3UO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87837420
_cell_length_b 3.87837420
_cell_length_c 37.63039094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3UO8
_chemical_formula_sum 'Ce9 U3 O24'
_cell_volume 490.19489014
_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 0.91665267 1.0
Ce Ce1 1 0.66666667 0.33333333 0.83333333 1.0
Ce Ce2 1 0.00000000 0.00000000 0.75001400 1.0
Ce Ce3 1 0.00000000 0.00000000 0.24998600 1.0
Ce Ce4 1 0.33333333 0.66666667 0.16666667 1.0
Ce Ce5 1 0.66666667 0.33333333 0.08334733 1.0
Ce Ce6 1 0.66666667 0.33333333 0.58331933 1.0
Ce Ce7 1 1.00000000 1.00000000 0.50000000 1.0
Ce Ce8 1 0.33333333 0.66666667 0.41668067 1.0
U U9 1 0.00000000 0.00000000 0.00000000 1.0
U U10 1 0.66666667 0.33333333 0.33333333 1.0
U U11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.00000000 0.00000000 0.81161300 1.0
O O13 1 0.33333333 0.66666667 0.72374967 1.0
O O14 1 0.33333333 0.66666667 0.98260167 1.0
O O15 1 0.66666667 0.33333333 0.89814333 1.0
O O16 1 0.66666667 0.33333333 0.76852333 1.0
O O17 1 0.00000000 0.00000000 0.68406500 1.0
O O18 1 0.00000000 0.00000000 0.94291700 1.0
O O19 1 0.33333333 0.66666667 0.85505367 1.0
O O20 1 0.66666667 0.33333333 0.14494633 1.0
O O21 1 0.00000000 0.00000000 0.05708300 1.0
O O22 1 0.00000000 0.00000000 0.31593500 1.0
O O23 1 0.33333333 0.66666667 0.23147667 1.0
O O24 1 0.33333333 0.66666667 0.10185667 1.0
O O25 1 0.66666667 0.33333333 0.01739833 1.0
O O26 1 0.66666667 0.33333333 0.27625033 1.0
O O27 1 0.00000000 0.00000000 0.18838700 1.0
O O28 1 0.33333333 0.66666667 0.47827967 1.0
O O29 1 0.66666667 0.33333333 0.39041633 1.0
O O30 1 0.66666667 0.33333333 0.64926833 1.0
O O31 1 0.00000000 0.00000000 0.56481000 1.0
O O32 1 0.00000000 0.00000000 0.43519000 1.0
O O33 1 0.33333333 0.66666667 0.35073167 1.0
O O34 1 0.33333333 0.66666667 0.60958367 1.0
O O35 1 0.66666667 0.33333333 0.52172033 1.0
|
[
[
1.4260071219796842,
0.8363208190097409,
3.4810862371043405
],
[
2.852173965701447,
1.672735311196908,
6.961135220807764
],
[
4.27834080942321,
2.509149803384076,
10.441184204511192
],
[
0,
0,
0
],
[
4.629722937649697,
2.7152274482529126,
8.159263767263026
],
[
0.32562129296827147,
0.1909694995381063,
10.62713240841366
],
[
1.8022031637077736,
1.0569512610859906,
1.0380210750712024
],
[
3.221872755135669,
1.8895552622342517,
4.560264045333266
],
[
2.4824751762672257,
1.4559153601595651,
9.36200639628226
],
[
3.9021447676951206,
2.2885193613078263,
12.884249366544328
],
[
5.378726638434623,
3.1545011228557103,
3.295138033201869
],
[
1.074624993753197,
0.6302431741409039,
5.763006674352505
]
] |
[
[
3.8331952690905915,
0,
0.5902558758077673
],
[
1.8711526623123031,
3.3454706223938167,
0.5902558758077673
],
[
0,
0,
12.74175869
]
] |
[
58,
58,
58,
92,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.937644
| 0
| 0.05487
| 166
| 166
|
[
"Ce",
"O",
"U"
] |
mp-1185312
|
mp-1185312
|
LiCu3
|
# generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60863500
_cell_length_b 3.60863500
_cell_length_c 3.60863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li1 Cu3'
_cell_volume 46.99253473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60863500
_cell_length_b 3.60863500
_cell_length_c 3.60863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li1 Cu3'
_cell_volume 46.99253473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.8043175,
0,
1.8043175
],
[
-1.1048258255102773e-16,
1.8043175,
1.8043175
],
[
1.8043175,
1.8043175,
2.2096516510205546e-16
]
] |
[
[
3.608635,
0,
2.2096516510205546e-16
],
[
-2.2096516510205546e-16,
3.608635,
2.2096516510205546e-16
],
[
0,
0,
3.608635
]
] |
[
3,
29,
29,
29
] |
[
1,
1,
1
] | -0.032881
| 0
| 0.001798
| 221
| 221
|
[
"Cu",
"Li"
] |
mp-761825
|
mp-761825
|
LiSb(TeO4)3
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50281100
_cell_length_b 4.95244300
_cell_length_c 5.25360968
_cell_angle_alpha 89.52744929
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 221.22033413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80106000 0.50000000 0.50000000 1
Sb Sb1 1 0.90133800 0.00000000 0.00000000 1
Te Te2 1 0.58340500 0.50000000 0.00000000 1
Te Te3 1 0.39776200 0.50000000 0.50000000 1
Te Te4 1 0.08691100 0.00000000 0.50000000 1
O O5 1 0.41697900 0.29261400 0.81788700 1
O O6 1 0.74141900 0.26195000 0.85710900 1
O O7 1 0.06920400 0.21017200 0.80531500 1
O O8 1 0.24814100 0.75287400 0.63917400 1
O O9 1 0.92236900 0.78377500 0.67822300 1
O O10 1 0.57300900 0.70424400 0.67758000 1
O O11 1 0.57300900 0.29575600 0.32242000 1
O O12 1 0.92236900 0.21622500 0.32177700 1
O O13 1 0.24814100 0.24712600 0.36082600 1
O O14 1 0.06920400 0.78982800 0.19468500 1
O O15 1 0.74141900 0.73805000 0.14289100 1
O O16 1 0.41697900 0.70738600 0.18211300 1
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95244300
_cell_length_b 8.50281100
_cell_length_c 5.25360968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.47255071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 221.22033411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19894000 0.50000000 1.0
Sb Sb1 1 0.00000000 0.09866200 0.00000000 1.0
Te Te2 1 0.50000000 0.41659500 0.00000000 1.0
Te Te3 1 0.50000000 0.60223800 0.50000000 1.0
Te Te4 1 0.00000000 0.91308900 0.50000000 1.0
O O5 1 0.70738600 0.58302100 0.81788700 1.0
O O6 1 0.73805000 0.25858100 0.85710900 1.0
O O7 1 0.78982800 0.93079600 0.80531500 1.0
O O8 1 0.24712600 0.75185900 0.63917400 1.0
O O9 1 0.21622500 0.07763100 0.67822300 1.0
O O10 1 0.29575600 0.42699100 0.67758000 1.0
O O11 1 0.70424400 0.42699100 0.32242000 1.0
O O12 1 0.78377500 0.07763100 0.32177700 1.0
O O13 1 0.75287400 0.75185900 0.36082600 1.0
O O14 1 0.21017200 0.93079600 0.19468500 1.0
O O15 1 0.26195000 0.25858100 0.14289100 1.0
O O16 1 0.29261400 0.58302100 0.18211300 1.0
|
[
[
2.497886000074849,
2.6267154997989284,
6.811261779660001
],
[
0.04332900014969754,
5.253430999597857,
7.663906661118
],
[
2.4762215,
2.025591310613776e-18,
4.960582451454999
],
[
2.497886000074849,
2.6267154997989284,
3.3820951089820004
],
[
0.02166450007484877,
2.6267154997989284,
0.7389878068210002
],
[
1.4845923819474356,
4.296712919968092,
3.545493627969
],
[
1.3344301198393071,
4.50276299063432,
6.3041456288090005
],
[
1.0757583439515535,
4.230666785441148,
0.5884285324440003
],
[
3.756260341523683,
3.3578565057369607,
2.1098960243510003
],
[
3.9109877367935284,
3.562997732840257,
7.842729279259
],
[
3.517087132013432,
3.5596197767075157,
4.872187228299
],
[
1.4786848681362654,
1.6938112228903413,
4.8721872282989995
],
[
1.084784263356169,
1.6904332667575994,
7.842729279258999
],
[
1.2395116586260146,
1.895574493860896,
2.1098960243510003
],
[
3.9200136561981433,
1.0227642141567088,
0.5884285324440003
],
[
3.66134188031039,
0.7506680089635372,
6.3041456288090005
],
[
3.511179618202261,
0.9567180796297645,
3.545493627969
]
] |
[
[
4.952443,
0,
3.0324967339548577e-16
],
[
0.04332900014969754,
5.253430999597857,
3.2169081392907755e-16
],
[
0,
0,
8.502811
]
] |
[
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.569228
| 1.3946
| 0.001447
| 3
| 3
|
[
"Li",
"O",
"Sb",
"Te"
] |
mp-865112
|
mp-865112
|
NaPrTl2
|
# generated using pymatgen
data_NaPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47691962
_cell_length_b 5.47691962
_cell_length_c 5.47691962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTl2
_chemical_formula_sum 'Na1 Pr1 Tl2'
_cell_volume 116.17003032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74553401
_cell_length_b 7.74553401
_cell_length_c 7.74553401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTl2
_chemical_formula_sum 'Na4 Pr4 Tl8'
_cell_volume 464.68012245
_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
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1621010169369432,
2.235943071872991,
5.47691962
],
[
0,
0,
0
],
[
4.743151525405414,
3.353914607809486,
8.215379430000002
],
[
1.5810505084684712,
1.1179715359364943,
2.7384598099999997
]
] |
[
[
4.743151525405414,
0,
2.7384598100000006
],
[
1.5810505084684716,
4.471886143745981,
2.7384598100000006
],
[
0,
0,
5.47691962
]
] |
[
11,
59,
81,
81
] |
[
1,
1,
1
] | -0.270149
| 0
| 0.012019
| 225
| 225
|
[
"Na",
"Pr",
"Tl"
] |
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