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-768222 | mp-768222 | BaY2F8 | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79273215
_cell_length_b 7.79273215
_cell_length_c 7.79273215
_cell_angle_alpha 139.25132352
_cell_angle_beta 139.25132352
_cell_angle_gamma 58.99184140
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaY2F8
_chemical_formula_sum 'Ba1 Y2 F8'
_cell_volume 199.70173816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.31393000 0.31393000 0.00000000 1
Y Y2 1 0.68607000 0.68607000 0.00000000 1
F F3 1 0.80809300 0.40233000 0.04675000 1
F F4 1 0.40812100 0.38970100 0.41169800 1
F F5 1 0.23865800 0.19190700 0.59423700 1
F F6 1 0.59767000 0.64442100 0.40576300 1
F F7 1 0.00357600 0.59187900 0.98158000 1
F F8 1 0.61029900 0.02199700 0.01842000 1
F F9 1 0.35557900 0.76134200 0.95325000 1
F F10 1 0.97800300 0.99642400 0.58830200 1
| # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42611400
_cell_length_b 5.42611400
_cell_length_c 13.56544401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaY2F8
_chemical_formula_sum 'Ba2 Y4 F16'
_cell_volume 399.40347693
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.00000000 0.00000000 0.31393000 1.0
Y Y3 1 0.50000000 0.50000000 0.18607000 1.0
Y Y4 1 0.50000000 0.50000000 0.81393000 1.0
Y Y5 1 0.00000000 0.00000000 0.68607000 1.0
F F6 1 0.32049350 0.72625650 0.08183650 1.0
F F7 1 0.19663900 0.21505900 0.19306200 1.0
F F8 1 0.77374350 0.82049350 0.41816350 1.0
F F9 1 0.22625650 0.17950650 0.41816350 1.0
F F10 1 0.28494100 0.69663900 0.30693800 1.0
F F11 1 0.71505900 0.30336100 0.30693800 1.0
F F12 1 0.67950650 0.27374350 0.08183650 1.0
F F13 1 0.80336100 0.78494100 0.19306200 1.0
F F14 1 0.82049350 0.22625650 0.58183650 1.0
F F15 1 0.69663900 0.71505900 0.69306200 1.0
F F16 1 0.27374350 0.32049350 0.91816350 1.0
F F17 1 0.72625650 0.67950650 0.91816350 1.0
F F18 1 0.78494100 0.19663900 0.80693800 1.0
F F19 1 0.21505900 0.80336100 0.80693800 1.0
F F20 1 0.17950650 0.77374350 0.58183650 1.0
F F21 1 0.30336100 0.28494100 0.69306200 1.0
| [
[
0,
0,
0
],
[
1.3765998250944607,
1.5815882928418905,
3.706645918532624
],
[
3.008453610685683,
3.4564402257510776,
0.3078589541559511
],
[
3.5763304168672843,
3.835667746431126,
-1.6893831034176185
],
[
1.3768843562353754,
5.020007490581962,
... | [
[
5.086645538184441,
0,
-1.8891136388119327
],
[
-0.7015921024042969,
5.038028518592969,
-1.8891136384994904
],
[
0,
0,
7.792732149999999
]
] | [
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.308746 | 7.0203 | 0.076047 | 82 | 82 | [
"Ba",
"F",
"Y"
] |
mp-1521788 | mp-1521788 | KSrPrSbO6 | # generated using pymatgen
data_KSrPrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12506032
_cell_length_b 6.12506032
_cell_length_c 6.12506032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrPrSbO6
_chemical_formula_sum 'K1 Sr1 Pr1 Sb1 O6'
_cell_volume 162.48606189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73066268 0.26933732 0.26933732 1
O O5 1 0.26933732 0.73066268 0.73066268 1
O O6 1 0.73066268 0.26933732 0.73066268 1
O O7 1 0.26933732 0.73066268 0.26933732 1
O O8 1 0.73066268 0.73066268 0.26933732 1
O O9 1 0.26933732 0.26933732 0.73066268 1
| # generated using pymatgen
data_KSrPrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66214337
_cell_length_b 8.66214337
_cell_length_c 8.66214337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrPrSbO6
_chemical_formula_sum 'K4 Sr4 Pr4 Sb4 O24'
_cell_volume 649.94424642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.25000000 0.75000000 0.75000000 1.0
K K3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26933732 1.0
O O17 1 0.00000000 0.00000000 0.73066268 1.0
O O18 1 0.00000000 0.76933732 0.50000000 1.0
O O19 1 0.00000000 0.23066268 0.50000000 1.0
O O20 1 0.73066268 0.00000000 0.00000000 1.0
O O21 1 0.76933732 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76933732 1.0
O O23 1 0.00000000 0.50000000 0.23066268 1.0
O O24 1 0.00000000 0.26933732 0.00000000 1.0
O O25 1 0.00000000 0.73066268 0.00000000 1.0
O O26 1 0.73066268 0.50000000 0.50000000 1.0
O O27 1 0.76933732 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76933732 1.0
O O29 1 0.50000000 0.00000000 0.23066268 1.0
O O30 1 0.50000000 0.76933732 0.00000000 1.0
O O31 1 0.50000000 0.23066268 0.00000000 1.0
O O32 1 0.23066268 0.00000000 0.50000000 1.0
O O33 1 0.26933732 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26933732 1.0
O O35 1 0.50000000 0.50000000 0.73066268 1.0
O O36 1 0.50000000 0.26933732 0.50000000 1.0
O O37 1 0.50000000 0.73066268 0.50000000 1.0
O O38 1 0.23066268 0.50000000 0.00000000 1.0
O O39 1 0.26933732 0.50000000 0.50000000 1.0
| [
[
1.7681526122773457,
1.250272702314022,
3.062530159999999
],
[
5.304457836832043,
3.750818106942063,
9.187590479999999
],
[
0,
0,
0
],
[
3.5363052245546953,
2.500545404628042,
6.125060319999999
],
[
2.720611584160907,
3.6541104136144194,
4... | [
[
5.304457836832044,
0,
3.0625301599999992
],
[
1.7681526122773468,
5.001090809256084,
3.062530159999999
],
[
0,
0,
6.12506032
]
] | [
19,
38,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.550926 | 0 | 0.06015 | 216 | 216 | [
"K",
"O",
"Pr",
"Sb",
"Sr"
] |
mp-973981 | mp-973981 | LuBrO | # generated using pymatgen
data_LuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75009100
_cell_length_b 3.75009100
_cell_length_c 8.81103200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBrO
_chemical_formula_sum 'Lu2 Br2 O2'
_cell_volume 123.91115110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.37485300 1
Lu Lu1 1 0.50000000 0.00000000 0.62514700 1
Br Br2 1 0.50000000 0.00000000 0.18682800 1
Br Br3 1 0.00000000 0.50000000 0.81317200 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75009100
_cell_length_b 3.75009100
_cell_length_c 8.81103200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBrO
_chemical_formula_sum 'Lu2 Br2 O2'
_cell_volume 123.91115110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.37485300 1.0
Lu Lu1 1 0.50000000 0.00000000 0.62514700 1.0
Br Br2 1 0.50000000 0.00000000 0.18682800 1.0
Br Br3 1 0.00000000 0.50000000 0.81317200 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.1481342349153242e-16,
1.8750455,
3.3028417782960005
],
[
1.8750455,
0,
5.508190221704001
],
[
1.8750455,
0,
1.6461474864960002
],
[
-1.1481342349153242e-16,
1.8750455,
7.164884513504001
],
[
0,
0,
4.405516
],
[
1.87504549999999... | [
[
3.750091,
0,
2.2962684698306484e-16
],
[
-2.2962684698306484e-16,
3.750091,
2.2962684698306484e-16
],
[
0,
0,
8.811032
]
] | [
71,
71,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.357267 | 4.4252 | 0 | 129 | 129 | [
"Br",
"Lu",
"O"
] |
mp-1184754 | mp-1184754 | K2RbBi | # generated using pymatgen
data_K2RbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23292849
_cell_length_b 6.23292849
_cell_length_c 6.23292849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbBi
_chemical_formula_sum 'K2 Rb1 Bi1'
_cell_volume 171.22273679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_K2RbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81469200
_cell_length_b 8.81469200
_cell_length_c 8.81469200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbBi
_chemical_formula_sum 'K8 Rb4 Bi4'
_cell_volume 684.89094808
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
5.397874412311781,
3.816873600939011,
9.349392734999999
],
[
1.7992914707705945,
1.2722912003130058,
3.116464244999999
],
[
0,
0,
0
],
[
3.5985829415411876,
2.5445824006260085,
6.232928489999999
]
] | [
[
5.397874412311782,
0,
3.116464244999999
],
[
1.7992914707705927,
5.089164801252014,
3.1164642449999986
],
[
0,
0,
6.232928489999999
]
] | [
19,
19,
37,
83
] | [
1,
1,
1
] | -0.342232 | 0.1399 | 0.007558 | 225 | 225 | [
"Bi",
"K",
"Rb"
] |
mp-1066856 | mp-1066856 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29887655
_cell_length_b 3.29887655
_cell_length_c 5.64565251
_cell_angle_alpha 86.68111887
_cell_angle_beta 86.68111887
_cell_angle_gamma 80.73061486
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag2 O2'
_cell_volume 60.46173248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.50000000 0.00000000 1
O O2 1 0.97515900 0.02484100 0.75000000 1
O O3 1 0.02484100 0.97515900 0.25000000 1
| # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02703001
_cell_length_b 4.27309201
_cell_length_c 5.64565251
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.35764808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag4 O4'
_cell_volume 120.92346517
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.75000000 0.75000000 0.50000000 1.0
Ag Ag1 1 0.75000000 0.25000000 0.00000000 1.0
Ag Ag2 1 0.25000000 0.25000000 0.50000000 1.0
Ag Ag3 1 0.25000000 0.75000000 0.00000000 1.0
O O4 1 0.50000000 0.52484100 0.75000000 1.0
O O5 1 0.50000000 0.47515900 0.25000000 1.0
O O6 1 0.00000000 0.02484100 0.75000000 1.0
O O7 1 0.00000000 0.97515900 0.25000000 1.0
| [
[
0.2605945417053791,
1.6259208422714315,
2.918317210255971
],
[
2.1678609087904475,
3.251841684542863,
5.932125375767913
],
[
3.2244805591518713,
0.08077899928572999,
1.6023950380119416
],
[
0.5900521750182657,
3.1710626852571338,
4.425221293011942
]
] | [
[
3.2933436507593785,
0,
0.19098191051194224
],
[
0.5211890834107582,
3.251841684542863,
0.19098191051194224
],
[
0,
0,
5.64565251
]
] | [
47,
47,
8,
8
] | [
1,
1,
1
] | -0.439043 | 0 | 0.006083 | 15 | 15 | [
"Ag",
"O"
] |
mp-1225162 | mp-1225162 | EuSi3Ni | # generated using pymatgen
data_EuSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65025517
_cell_length_b 5.65025517
_cell_length_c 5.65025517
_cell_angle_alpha 137.07147505
_cell_angle_beta 137.07147505
_cell_angle_gamma 62.32809632
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi3Ni
_chemical_formula_sum 'Eu1 Si3 Ni1'
_cell_volume 82.67123692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.98709800 0.98709800 0.00000000 1
Si Si1 1 0.74084000 0.24084000 0.50000000 1
Si Si2 1 0.24084000 0.74084000 0.50000000 1
Si Si3 1 0.39645700 0.39645700 0.00000000 1
Ni Ni4 1 0.63476500 0.63476500 0.00000000 1
| # generated using pymatgen
data_EuSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13509200
_cell_length_b 4.13509200
_cell_length_c 9.66972400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi3Ni
_chemical_formula_sum 'Eu2 Si6 Ni2'
_cell_volume 165.34247388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.48709800 1.0
Eu Eu1 1 0.00000000 0.00000000 0.98709800 1.0
Si Si2 1 0.50000000 0.00000000 0.24084000 1.0
Si Si3 1 0.00000000 0.50000000 0.24084000 1.0
Si Si4 1 0.00000000 0.00000000 0.39645700 1.0
Si Si5 1 0.00000000 0.50000000 0.74084000 1.0
Si Si6 1 0.50000000 0.00000000 0.74084000 1.0
Si Si7 1 0.50000000 0.50000000 0.89645700 1.0
Ni Ni8 1 0.50000000 0.50000000 0.13476500 1.0
Ni Ni9 1 0.00000000 0.00000000 0.63476500 1.0
| [
[
3.211389491044531,
3.7529861400799556,
2.517267933335505
],
[
2.7076936709830877,
0.9156833282783032,
1.236218948079448
],
[
0.4860690917502939,
2.816703358751445,
1.236218947940741
],
[
1.2898190893417285,
1.5073453964425811,
3.2803953680172424
],
[... | [
[
3.848306778489874,
0,
-1.513116251873665
],
[
-0.5949423799757133,
3.802040060946284,
-1.5131162521510788
],
[
0,
0,
5.650255169999999
]
] | [
63,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.524577 | 0 | 0 | 107 | 107 | [
"Eu",
"Ni",
"Si"
] |
mp-1215777 | mp-1215777 | Zn2CrFe3O8 | # generated using pymatgen
data_Zn2CrFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03905317
_cell_length_b 6.03905317
_cell_length_c 6.03905306
_cell_angle_alpha 59.85565271
_cell_angle_beta 59.85565271
_cell_angle_gamma 59.85564919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CrFe3O8
_chemical_formula_sum 'Zn2 Cr1 Fe3 O8'
_cell_volume 155.22676255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62526500 0.62526500 0.62526500 1
Zn Zn1 1 0.37473500 0.37473500 0.37473500 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.23978300 0.23978300 0.23978300 1
O O7 1 0.23872500 0.78210800 0.23872500 1
O O8 1 0.78210800 0.23872500 0.23872500 1
O O9 1 0.23872500 0.23872500 0.78210800 1
O O10 1 0.76021700 0.76021700 0.76021700 1
O O11 1 0.76127500 0.21789200 0.76127500 1
O O12 1 0.21789200 0.76127500 0.76127500 1
O O13 1 0.76127500 0.76127500 0.21789200 1
| # generated using pymatgen
data_Zn2CrFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02587214
_cell_length_b 6.02587214
_cell_length_c 14.80871561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CrFe3O8
_chemical_formula_sum 'Zn6 Cr3 Fe9 O24'
_cell_volume 465.68028158
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.66666667 0.33333333 0.95859833 1.0
Zn Zn1 1 0.66666667 0.33333333 0.70806833 1.0
Zn Zn2 1 0.33333333 0.66666667 0.29193167 1.0
Zn Zn3 1 0.33333333 0.66666667 0.04140167 1.0
Zn Zn4 1 0.00000000 0.00000000 0.62526500 1.0
Zn Zn5 1 0.00000000 0.00000000 0.37473500 1.0
Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr8 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe9 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe10 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe11 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe12 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe13 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe14 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe15 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe16 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe17 1 0.50000000 0.00000000 0.50000000 1.0
O O18 1 0.33333333 0.66666667 0.90644967 1.0
O O19 1 0.48553900 0.51446100 0.75318600 1.0
O O20 1 0.02892200 0.51446100 0.75318600 1.0
O O21 1 0.48553900 0.97107800 0.75318600 1.0
O O22 1 0.00000000 0.00000000 0.76021700 1.0
O O23 1 0.84779433 0.15220567 0.91348067 1.0
O O24 1 0.30441133 0.15220567 0.91348067 1.0
O O25 1 0.84779433 0.69558867 0.91348067 1.0
O O26 1 0.00000000 0.00000000 0.23978300 1.0
O O27 1 0.15220567 0.84779433 0.08651933 1.0
O O28 1 0.69558867 0.84779433 0.08651933 1.0
O O29 1 0.15220567 0.30441133 0.08651933 1.0
O O30 1 0.66666667 0.33333333 0.09355033 1.0
O O31 1 0.51446100 0.48553900 0.24681400 1.0
O O32 1 0.97107800 0.48553900 0.24681400 1.0
O O33 1 0.51446100 0.02892200 0.24681400 1.0
O O34 1 0.66666667 0.33333333 0.57311633 1.0
O O35 1 0.81887233 0.18112767 0.41985267 1.0
O O36 1 0.36225533 0.18112767 0.41985267 1.0
O O37 1 0.81887233 0.63774467 0.41985267 1.0
O O38 1 0.33333333 0.66666667 0.42688367 1.0
O O39 1 0.18112767 0.81887233 0.58014733 1.0
O O40 1 0.63774467 0.81887233 0.58014733 1.0
O O41 1 0.18112767 0.36225533 0.58014733 1.0
| [
[
4.356963010633978,
3.0774848741492327,
4.509623973371327
],
[
2.611223295386634,
1.8444040435884193,
7.542149114223417
],
[
0,
0,
0
],
[
2.611174835088666,
5.403945164855244e-17,
4.522706536898685
],
[
0.8729183179216401,
2.4609444588688256,
... | [
[
5.222349670177332,
0,
3.006360013797371
],
[
1.7458366358432802,
4.921888917737651,
3.006360013797371
],
[
0,
0,
6.03905306
]
] | [
30,
30,
24,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.872322 | 1.6588 | 0.006657 | 166 | 166 | [
"Cr",
"Fe",
"O",
"Zn"
] |
mp-1184184 | mp-1184184 | Er3In | # generated using pymatgen
data_Er3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85983889
_cell_length_b 6.85983889
_cell_length_c 5.48663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3In
_chemical_formula_sum 'Er6 In2'
_cell_volume 223.59619896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82980000 0.17020000 0.75000000 1
Er Er1 1 0.34039900 0.17020000 0.75000000 1
Er Er2 1 0.82980000 0.65960100 0.75000000 1
Er Er3 1 0.17020000 0.82980000 0.25000000 1
Er Er4 1 0.65960100 0.82980000 0.25000000 1
Er Er5 1 0.17020000 0.34039900 0.25000000 1
In In6 1 0.66666700 0.33333300 0.25000000 1
In In7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Er3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85983889
_cell_length_b 6.85983889
_cell_length_c 5.48663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3In
_chemical_formula_sum 'Er6 In2'
_cell_volume 223.59621835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82980000 0.17020000 0.75000000 1.0
Er Er1 1 0.34040000 0.17020000 0.75000000 1.0
Er Er2 1 0.82980000 0.65960000 0.75000000 1.0
Er Er3 1 0.17020000 0.82980000 0.25000000 1.0
Er Er4 1 0.65960000 0.82980000 0.25000000 1.0
Er Er5 1 0.17020000 0.34040000 0.25000000 1.0
In In6 1 0.66666667 0.33333333 0.25000000 1.0
In In7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
1.3716585000000003,
1.0111231782147707,
1.7513170198554702
],
[
1.3716585000000014,
3.9185538159438376,
3.429923461036048
],
[
1.3716585000000003,
1.0111231782147707,
5.10852903246036
],
[
4.114975500000002,
4.929671053364379,
1.6786033137371836
],
[... | [
[
5.486634,
0,
3.359594383096519e-16
],
[
2.274473884178971e-15,
5.940794231579149,
-3.429918556407347
],
[
0,
0,
6.85983889
]
] | [
68,
68,
68,
68,
68,
68,
49,
49
] | [
1,
1,
1
] | -0.244562 | 0 | 0.012525 | 194 | 194 | [
"Er",
"In"
] |
mp-1210050 | mp-1210050 | NaV4(CuO4)3 | # generated using pymatgen
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35704389
_cell_length_b 6.35704389
_cell_length_c 6.35704389
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV4(CuO4)3
_chemical_formula_sum 'Na1 V4 Cu3 O12'
_cell_volume 197.76240662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
V V2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.50000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.81597600 0.69528100 0.51125800 1
O O9 1 0.18402400 0.30471900 0.48874200 1
O O10 1 0.18402400 0.69528100 0.87930500 1
O O11 1 0.81597600 0.30471900 0.12069500 1
O O12 1 0.69528100 0.51125800 0.81597600 1
O O13 1 0.30471900 0.48874200 0.18402400 1
O O14 1 0.69528100 0.87930500 0.18402400 1
O O15 1 0.30471900 0.12069500 0.81597600 1
O O16 1 0.51125800 0.81597600 0.69528100 1
O O17 1 0.48874200 0.18402400 0.30471900 1
O O18 1 0.12069500 0.81597600 0.30471900 1
O O19 1 0.87930500 0.18402400 0.69528100 1
| # generated using pymatgen
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34048200
_cell_length_b 7.34048200
_cell_length_c 7.34048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV4(CuO4)3
_chemical_formula_sum 'Na2 V8 Cu6 O24'
_cell_volume 395.52481367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.25000000 0.25000000 0.25000000 1.0
V V3 1 0.25000000 0.25000000 0.75000000 1.0
V V4 1 0.75000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.75000000 0.25000000 1.0
V V6 1 0.75000000 0.75000000 0.75000000 1.0
V V7 1 0.75000000 0.75000000 0.25000000 1.0
V V8 1 0.25000000 0.75000000 0.75000000 1.0
V V9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.31597650 0.50000000 0.19528150 1.0
O O17 1 0.18402350 0.00000000 0.30471850 1.0
O O18 1 0.18402350 0.00000000 0.69528150 1.0
O O19 1 0.31597650 0.50000000 0.80471850 1.0
O O20 1 0.50000000 0.19528150 0.31597650 1.0
O O21 1 0.00000000 0.30471850 0.18402350 1.0
O O22 1 0.00000000 0.69528150 0.18402350 1.0
O O23 1 0.50000000 0.80471850 0.31597650 1.0
O O24 1 0.19528150 0.31597650 0.50000000 1.0
O O25 1 0.30471850 0.18402350 0.00000000 1.0
O O26 1 0.80471850 0.31597650 0.50000000 1.0
O O27 1 0.69528150 0.18402350 0.00000000 1.0
O O28 1 0.81597650 0.00000000 0.69528150 1.0
O O29 1 0.68402350 0.50000000 0.80471850 1.0
O O30 1 0.68402350 0.50000000 0.19528150 1.0
O O31 1 0.81597650 0.00000000 0.30471850 1.0
O O32 1 0.00000000 0.69528150 0.81597650 1.0
O O33 1 0.50000000 0.80471850 0.68402350 1.0
O O34 1 0.50000000 0.19528150 0.68402350 1.0
O O35 1 0.00000000 0.30471850 0.81597650 1.0
O O36 1 0.69528150 0.81597650 0.00000000 1.0
O O37 1 0.80471850 0.68402350 0.50000000 1.0
O O38 1 0.30471850 0.81597650 0.00000000 1.0
O O39 1 0.19528150 0.68402350 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.996739229194295,
1.5364608586084696e-16,
-1.0595073154697525
],
[
3.4496049010053386e-17,
5.974890953255317e-17,
3.178521945
],
[
-1.4983696145971477,
2.5952523004243297,
5.297536575234876
],
[
1.498369614597147,
2.595252300424... | [
[
5.99347845838859,
0,
-2.1190146309395055
],
[
-2.996739229194296,
5.19050460084866,
-2.119014629530248
],
[
0,
0,
6.35704389
]
] | [
11,
23,
23,
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.916256 | 0 | 0.077604 | 204 | 204 | [
"Cu",
"Na",
"O",
"V"
] |
mp-975170 | mp-975170 | RbHg3 | # generated using pymatgen
data_RbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64303794
_cell_length_b 7.64303794
_cell_length_c 5.64681800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999947
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHg3
_chemical_formula_sum 'Rb2 Hg6'
_cell_volume 285.67119742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.14477900 0.28955700 0.25000000 1
Hg Hg3 1 0.71044300 0.85522100 0.25000000 1
Hg Hg4 1 0.14477900 0.85522100 0.25000000 1
Hg Hg5 1 0.85522100 0.71044300 0.75000000 1
Hg Hg6 1 0.28955700 0.14477900 0.75000000 1
Hg Hg7 1 0.85522100 0.14477900 0.75000000 1
| # generated using pymatgen
data_RbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64303794
_cell_length_b 7.64303794
_cell_length_c 5.64681800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHg3
_chemical_formula_sum 'Rb2 Hg6'
_cell_volume 285.67119596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.14477850 0.28955700 0.25000000 1.0
Hg Hg3 1 0.71044300 0.85522150 0.25000000 1.0
Hg Hg4 1 0.14477850 0.85522150 0.25000000 1.0
Hg Hg5 1 0.85522150 0.71044300 0.75000000 1.0
Hg Hg6 1 0.28955700 0.14477850 0.75000000 1.0
Hg Hg7 1 0.85522150 0.14477850 0.75000000 1.0
| [
[
1.411704500000001,
4.4127100356521805,
-4.0818647438284784e-8
],
[
4.235113500000001,
2.206355017826091,
3.8215189495906765
],
[
4.2351135000000015,
5.66076343410074,
-2.1616995805284964
],
[
4.235113500000001,
1.916596619690007,
-0.000003839247956993066... | [
[
5.646818,
0,
3.4576787945338293e-16
],
[
2.534154527990814e-15,
6.61906505347827,
-3.821519031227971
],
[
0,
0,
7.64303794
]
] | [
37,
37,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.216984 | 0 | 0.015552 | 194 | 194 | [
"Hg",
"Rb"
] |
mp-1178162 | mp-1178162 | HoBiO3 | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13212136
_cell_length_b 6.13212136
_cell_length_c 6.13212112
_cell_angle_alpha 58.55441475
_cell_angle_beta 58.55441475
_cell_angle_gamma 58.55441423
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiO3
_chemical_formula_sum 'Ho2 Bi2 O6'
_cell_volume 157.65844353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77674600 0.77674600 0.77674600 1
Ho Ho1 1 0.27674600 0.27674600 0.27674600 1
Bi Bi2 1 0.99053900 0.99053900 0.99053900 1
Bi Bi3 1 0.49053900 0.49053900 0.49053900 1
O O4 1 0.14287000 0.58936700 0.92206900 1
O O5 1 0.08936700 0.64287000 0.42206900 1
O O6 1 0.42206900 0.08936700 0.64287000 1
O O7 1 0.92206900 0.14287000 0.58936700 1
O O8 1 0.58936700 0.92206900 0.14287000 1
O O9 1 0.64287000 0.42206900 0.08936700 1
| # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99764997
_cell_length_b 5.99764997
_cell_length_c 15.18258172
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiO3
_chemical_formula_sum 'Ho6 Bi6 O18'
_cell_volume 472.97533232
_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
Ho Ho0 1 0.66666667 0.33333333 0.11007933 1.0
Ho Ho1 1 0.00000000 0.00000000 0.27674600 1.0
Ho Ho2 1 0.33333333 0.66666667 0.44341267 1.0
Ho Ho3 1 0.66666667 0.33333333 0.61007933 1.0
Ho Ho4 1 0.00000000 0.00000000 0.77674600 1.0
Ho Ho5 1 0.33333333 0.66666667 0.94341267 1.0
Bi Bi6 1 0.66666667 0.33333333 0.32387233 1.0
Bi Bi7 1 0.33333333 0.66666667 0.15720567 1.0
Bi Bi8 1 0.33333333 0.66666667 0.65720567 1.0
Bi Bi9 1 0.00000000 0.00000000 0.49053900 1.0
Bi Bi10 1 0.00000000 0.00000000 0.99053900 1.0
Bi Bi11 1 0.66666667 0.33333333 0.82387233 1.0
O O12 1 0.92476800 0.29603300 0.21810200 1.0
O O13 1 0.03793167 0.62936633 0.05143533 1.0
O O14 1 0.37063367 0.40856533 0.05143533 1.0
O O15 1 0.70396700 0.62873500 0.21810200 1.0
O O16 1 0.37126500 0.07523200 0.21810200 1.0
O O17 1 0.59143467 0.96206833 0.05143533 1.0
O O18 1 0.59143467 0.62936633 0.55143533 1.0
O O19 1 0.70459833 0.96269967 0.38476867 1.0
O O20 1 0.03730033 0.74189867 0.38476867 1.0
O O21 1 0.37063367 0.96206833 0.55143533 1.0
O O22 1 0.03793167 0.40856533 0.55143533 1.0
O O23 1 0.25810133 0.29540167 0.38476867 1.0
O O24 1 0.25810133 0.96269967 0.88476867 1.0
O O25 1 0.37126500 0.29603300 0.71810200 1.0
O O26 1 0.70396700 0.07523200 0.71810200 1.0
O O27 1 0.03730033 0.29540167 0.88476867 1.0
O O28 1 0.70459833 0.74189867 0.88476867 1.0
O O29 1 0.92476800 0.62873500 0.71810200 1.0
| [
[
5.456708978548158,
3.8173020307432535,
8.663552452378527
],
[
1.9441649947052042,
1.3600624500159284,
2.6644283511404083
],
[
6.958623610423631,
4.867983274108126,
5.984675647897889
],
[
3.4460796265806777,
2.4107436933808026,
6.11767266665977
],
[
... | [
[
5.231533521017945,
0,
2.9330635412381176
],
[
1.793554446667963,
4.91447916145465,
2.9330635412381176
],
[
0,
0,
6.13212112
]
] | [
67,
67,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806042 | 3.2235 | 0.031655 | 161 | 161 | [
"Bi",
"Ho",
"O"
] |
mp-7899 | mp-7899 | BaCdO2 | # generated using pymatgen
data_BaCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71956600
_cell_length_b 6.26019300
_cell_length_c 12.18911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdO2
_chemical_formula_sum 'Ba4 Cd4 O8'
_cell_volume 283.82606308
_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 0.25000000 0.89668000 0.85637600 1
Ba Ba1 1 0.75000000 0.10332000 0.14362400 1
Ba Ba2 1 0.25000000 0.39668000 0.64362400 1
Ba Ba3 1 0.75000000 0.60332000 0.35637600 1
Cd Cd4 1 0.75000000 0.40578900 0.89397700 1
Cd Cd5 1 0.75000000 0.90578900 0.60602300 1
Cd Cd6 1 0.25000000 0.59421100 0.10602300 1
Cd Cd7 1 0.25000000 0.09421100 0.39397700 1
O O8 1 0.25000000 0.77716900 0.51831200 1
O O9 1 0.75000000 0.22283100 0.48168800 1
O O10 1 0.25000000 0.27716900 0.98168800 1
O O11 1 0.75000000 0.72283100 0.01831200 1
O O12 1 0.25000000 0.35903900 0.24775400 1
O O13 1 0.75000000 0.14096100 0.74775400 1
O O14 1 0.25000000 0.85903900 0.25224600 1
O O15 1 0.75000000 0.64096100 0.75224600 1
| # generated using pymatgen
data_BaCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71956600
_cell_length_b 6.26019300
_cell_length_c 12.18911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdO2
_chemical_formula_sum 'Ba4 Cd4 O8'
_cell_volume 283.82606308
_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 0.25000000 0.39668000 0.35637600 1.0
Ba Ba1 1 0.75000000 0.60332000 0.64362400 1.0
Ba Ba2 1 0.25000000 0.89668000 0.14362400 1.0
Ba Ba3 1 0.75000000 0.10332000 0.85637600 1.0
Cd Cd4 1 0.75000000 0.90578900 0.39397700 1.0
Cd Cd5 1 0.75000000 0.40578900 0.10602300 1.0
Cd Cd6 1 0.25000000 0.09421100 0.60602300 1.0
Cd Cd7 1 0.25000000 0.59421100 0.89397700 1.0
O O8 1 0.25000000 0.27716900 0.01831200 1.0
O O9 1 0.75000000 0.72283100 0.98168800 1.0
O O10 1 0.25000000 0.77716900 0.48168800 1.0
O O11 1 0.75000000 0.22283100 0.51831200 1.0
O O12 1 0.25000000 0.85903900 0.74775400 1.0
O O13 1 0.75000000 0.64096100 0.24775400 1.0
O O14 1 0.25000000 0.35903900 0.75224600 1.0
O O15 1 0.75000000 0.14096100 0.25224600 1.0
| [
[
0.9298914999999996,
5.613389859240001,
10.438468116368002
],
[
2.7896745,
0.64680314076,
1.7506498836320004
],
[
0.9298914999999999,
2.4832933592399997,
7.845208883632
],
[
2.7896744999999994,
3.77689964076,
4.343909116368001
],
[
2.7896745,
... | [
[
3.719566,
0,
2.277577298058662e-16
],
[
-3.8332626597473334e-16,
6.260193,
3.8332626597473334e-16
],
[
0,
0,
12.189118
]
] | [
56,
56,
56,
56,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145976 | 0.9754 | 0 | 62 | 62 | [
"Ba",
"Cd",
"O"
] |
mp-755698 | mp-755698 | HfP2O7 | # generated using pymatgen
data_HfP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03334400
_cell_length_b 7.15329483
_cell_length_c 8.44067400
_cell_angle_alpha 91.33146893
_cell_angle_beta 92.85095213
_cell_angle_gamma 107.16566903
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfP2O7
_chemical_formula_sum 'Hf2 P4 O14'
_cell_volume 289.78061896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
P P2 1 0.52526100 0.13544600 0.76197700 1
P P3 1 0.12166100 0.75079800 0.69094800 1
P P4 1 0.87833900 0.24920200 0.30905200 1
P P5 1 0.47473900 0.86455400 0.23802300 1
O O6 1 0.36802600 0.16259300 0.90794400 1
O O7 1 0.04227600 0.76625100 0.86314300 1
O O8 1 0.77953400 0.06865900 0.80775900 1
O O9 1 0.29429100 0.60988600 0.67038200 1
O O10 1 0.59973400 0.31462000 0.66109800 1
O O11 1 0.31505000 0.96592500 0.64729500 1
O O12 1 0.87072300 0.70730400 0.57216800 1
O O13 1 0.12927700 0.29269600 0.42783200 1
O O14 1 0.68495000 0.03407500 0.35270500 1
O O15 1 0.40026600 0.68538000 0.33890200 1
O O16 1 0.70570900 0.39011400 0.32961800 1
O O17 1 0.22046600 0.93134100 0.19224100 1
O O18 1 0.95772400 0.23374900 0.13685700 1
O O19 1 0.63197400 0.83740700 0.09205600 1
| # generated using pymatgen
data_HfP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03334400
_cell_length_b 7.15329483
_cell_length_c 8.44067400
_cell_angle_alpha 91.33146893
_cell_angle_beta 92.85095213
_cell_angle_gamma 107.16566903
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfP2O7
_chemical_formula_sum 'Hf2 P4 O14'
_cell_volume 289.78061885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.52526100 0.13544600 0.76197700 1.0
P P3 1 0.12166100 0.75079800 0.69094800 1.0
P P4 1 0.87833900 0.24920200 0.30905200 1.0
P P5 1 0.47473900 0.86455400 0.23802300 1.0
O O6 1 0.36802600 0.16259300 0.90794400 1.0
O O7 1 0.04227600 0.76625100 0.86314300 1.0
O O8 1 0.77953400 0.06865900 0.80775900 1.0
O O9 1 0.29429100 0.60988600 0.67038200 1.0
O O10 1 0.59973400 0.31462000 0.66109800 1.0
O O11 1 0.31505000 0.96592500 0.64729500 1.0
O O12 1 0.87072300 0.70730400 0.57216800 1.0
O O13 1 0.12927700 0.29269600 0.42783200 1.0
O O14 1 0.68495000 0.03407500 0.35270500 1.0
O O15 1 0.40026600 0.68538000 0.33890200 1.0
O O16 1 0.70570900 0.39011400 0.32961800 1.0
O O17 1 0.22046600 0.93134100 0.19224100 1.0
O O18 1 0.95772400 0.23374900 0.13685700 1.0
O O19 1 0.63197400 0.83740700 0.09205600 1.0
| [
[
0,
0,
0
],
[
1.4525142187695304,
3.4146284826361466,
4.012054340658654
],
[
2.353119017656646,
0.9249955389182711,
6.277587816581579
],
[
-0.9816540282458962,
5.127392471012507,
5.676813800849287
],
[
3.886682465784957,
1.701864494259786,
... | [
[
5.027114235998436,
0,
-0.2503483184642065
],
[
-2.1220857984593753,
6.829256965272293,
-0.16621700021848543
],
[
0,
0,
8.440674
]
] | [
72,
72,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165123 | 5.351 | 0.015985 | 2 | 2 | [
"Hf",
"O",
"P"
] |
mp-1103592 | mp-1103592 | HfTaNO3 | # generated using pymatgen
data_HfTaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12871800
_cell_length_b 5.07227200
_cell_length_c 5.30470822
_cell_angle_alpha 80.75089088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaNO3
_chemical_formula_sum 'Hf2 Ta2 N2 O6'
_cell_volume 136.20388948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46114200 0.28191200 0.53670500 1
Hf Hf1 1 0.96114200 0.71808800 0.46329500 1
Ta Ta2 1 0.05414400 0.28797500 0.03739000 1
Ta Ta3 1 0.55414400 0.71202500 0.96261000 1
N N4 1 0.26634700 0.55230200 0.21158100 1
N N5 1 0.76634700 0.44769800 0.78841900 1
O O6 1 0.31082300 0.06060800 0.90034400 1
O O7 1 0.81082300 0.93939200 0.09965600 1
O O8 1 0.65575400 0.92438000 0.60105000 1
O O9 1 0.15575400 0.07562000 0.39895000 1
O O10 1 0.75269000 0.44611100 0.27123900 1
O O11 1 0.25269000 0.55388900 0.72876100 1
| # generated using pymatgen
data_HfTaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07227200
_cell_length_b 5.12871800
_cell_length_c 5.30470822
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.24910912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaNO3
_chemical_formula_sum 'Hf2 Ta2 N2 O6'
_cell_volume 136.20388939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28191200 0.53885800 0.46329500 1.0
Hf Hf1 1 0.71808800 0.03885800 0.53670500 1.0
Ta Ta2 1 0.28797500 0.94585600 0.96261000 1.0
Ta Ta3 1 0.71202500 0.44585600 0.03739000 1.0
N N4 1 0.55230200 0.73365300 0.78841900 1.0
N N5 1 0.44769800 0.23365300 0.21158100 1.0
O O6 1 0.06060800 0.68917700 0.09965600 1.0
O O7 1 0.93939200 0.18917700 0.90034400 1.0
O O8 1 0.92438000 0.34424600 0.39895000 1.0
O O9 1 0.07562000 0.84424600 0.60105000 1.0
O O10 1 0.44611100 0.24731000 0.72876100 1.0
O O11 1 0.55388900 0.74731000 0.27123900 1.0
| [
[
1.411343575749905,
2.365067275956,
2.2278154243310504
],
[
3.594983135244679,
4.929426275956001,
2.2616406231688444
],
[
1.4416969345986654,
0.277689307392,
4.871592935278482
],
[
3.564629776395919,
2.842048307392,
-0.38213688777858745
],
[
2.765... | [
[
5.006326710994585,
0,
-0.8152521725001058
],
[
-3.1404340412147075e-16,
5.128718,
3.1404340412147075e-16
],
[
0,
0,
5.30470822
]
] | [
72,
72,
73,
73,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.09061 | 2.9071 | 0.05317 | 4 | 4 | [
"Hf",
"N",
"O",
"Ta"
] |
mp-1518592 | mp-1518592 | Eu2HfVO6 | # generated using pymatgen
data_Eu2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68377776
_cell_length_b 5.68377776
_cell_length_c 5.68377776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfVO6
_chemical_formula_sum 'Eu2 Hf1 V1 O6'
_cell_volume 129.83634111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 0.00000000 -0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74461433 0.25538567 0.25538567 1
O O5 1 0.25538567 0.74461433 0.74461433 1
O O6 1 0.74461433 0.25538567 0.74461433 1
O O7 1 0.25538567 0.74461433 0.25538567 1
O O8 1 0.74461433 0.74461433 0.25538567 1
O O9 1 0.25538567 0.25538567 0.74461433 1
| # generated using pymatgen
data_Eu2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03807559
_cell_length_b 8.03807559
_cell_length_c 8.03807559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfVO6
_chemical_formula_sum 'Eu8 Hf4 V4 O24'
_cell_volume 519.34536321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
V V12 1 0.00000000 0.50000000 0.00000000 1.0
V V13 1 0.00000000 0.00000000 0.50000000 1.0
V V14 1 0.50000000 0.50000000 0.50000000 1.0
V V15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25538567 0.00000000 1.0
O O17 1 0.00000000 0.74461433 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24461433 1.0
O O19 1 0.00000000 0.50000000 0.75538567 1.0
O O20 1 0.74461433 0.00000000 0.00000000 1.0
O O21 1 0.75538567 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75538567 0.50000000 1.0
O O23 1 0.00000000 0.24461433 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74461433 1.0
O O25 1 0.00000000 0.00000000 0.25538567 1.0
O O26 1 0.74461433 0.50000000 0.50000000 1.0
O O27 1 0.75538567 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25538567 0.50000000 1.0
O O29 1 0.50000000 0.74461433 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74461433 1.0
O O31 1 0.50000000 0.50000000 0.25538567 1.0
O O32 1 0.24461433 0.00000000 0.50000000 1.0
O O33 1 0.25538567 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75538567 0.00000000 1.0
O O35 1 0.50000000 0.24461433 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24461433 1.0
O O37 1 0.50000000 0.00000000 0.75538567 1.0
O O38 1 0.24461433 0.50000000 0.00000000 1.0
O O39 1 0.25538567 0.00000000 0.00000000 1.0
| [
[
4.9222959296250135,
3.4805888308447877,
8.525666639999999
],
[
1.6407653098750046,
1.1601962769482623,
2.84188888
],
[
0,
0,
0
],
[
3.2815306197500087,
2.3203925538965255,
5.68377776
],
[
2.478821205825376,
3.4555950937132986,
4.293444271... | [
[
4.922295929625013,
0,
2.8418888799999995
],
[
1.6407653098750055,
4.640785107793049,
2.8418888799999995
],
[
0,
0,
5.68377776
]
] | [
63,
63,
72,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.304663 | 0 | 0.056678 | 225 | 225 | [
"Eu",
"Hf",
"O",
"V"
] |
mp-27791 | mp-27791 | SrBe3O4 | # generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBe3O4
_chemical_formula_sum 'Sr2 Be6 O8'
_cell_volume 166.28814136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Sr Sr1 1 0.33333300 0.66666700 0.25000000 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Be Be3 1 0.00000000 0.00000000 0.50000000 1
Be Be4 1 0.33333300 0.66666700 0.57125300 1
Be Be5 1 0.33333300 0.66666700 0.92874700 1
Be Be6 1 0.66666700 0.33333300 0.42874700 1
Be Be7 1 0.66666700 0.33333300 0.07125300 1
O O8 1 0.66611700 0.00000000 0.50000000 1
O O9 1 0.33388300 0.33388300 0.00000000 1
O O10 1 0.66666700 0.33333300 0.25000000 1
O O11 1 0.33333300 0.66666700 0.75000000 1
O O12 1 0.66611700 0.00000000 0.00000000 1
O O13 1 0.33388300 0.33388300 0.50000000 1
O O14 1 0.00000000 0.66611700 0.50000000 1
O O15 1 0.00000000 0.66611700 0.00000000 1
| # generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBe3O4
_chemical_formula_sum 'Sr2 Be6 O8'
_cell_volume 166.28814804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.25000000 1.0
Be Be2 1 0.00000000 0.00000000 0.00000000 1.0
Be Be3 1 0.00000000 0.00000000 0.50000000 1.0
Be Be4 1 0.33333333 0.66666667 0.57125300 1.0
Be Be5 1 0.33333333 0.66666667 0.92874700 1.0
Be Be6 1 0.66666667 0.33333333 0.42874700 1.0
Be Be7 1 0.66666667 0.33333333 0.07125300 1.0
O O8 1 0.66611700 0.00000000 0.50000000 1.0
O O9 1 0.33388300 0.33388300 0.00000000 1.0
O O10 1 0.66666667 0.33333333 0.25000000 1.0
O O11 1 0.33333333 0.66666667 0.75000000 1.0
O O12 1 0.66611700 0.00000000 0.00000000 1.0
O O13 1 0.33388300 0.33388300 0.50000000 1.0
O O14 1 0.00000000 0.66611700 0.50000000 1.0
O O15 1 0.00000000 0.66611700 0.00000000 1.0
| [
[
-6.891595444134437e-16,
2.668624002423273,
2.2468530000000007
],
[
2.311096002257616,
1.3343120012116365,
6.740559000000002
],
[
0,
0,
0
],
[
0,
0,
4.493706
],
[
2.311096002257616,
1.3343120012116365,
3.853325932764001
],
[
2.3110... | [
[
4.622192004515233,
0,
1.3093604296989269e-15
],
[
-2.3110960022576172,
4.002936003634909,
2.8302764842495693e-16
],
[
0,
0,
8.987412
]
] | [
38,
38,
4,
4,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112903 | 4.1268 | 0 | 190 | 190 | [
"Be",
"O",
"Sr"
] |
mp-1222296 | mp-1222296 | LiSmS2 | # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62755539
_cell_length_b 6.62755539
_cell_length_c 6.62755618
_cell_angle_alpha 35.15153359
_cell_angle_beta 35.15153359
_cell_angle_gamma 35.15153153
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmS2
_chemical_formula_sum 'Li1 Sm1 S2'
_cell_volume 86.18275470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.25151300 0.25151300 0.25151300 1
S S3 1 0.74848700 0.74848700 0.74848700 1
| # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00260223
_cell_length_b 4.00260223
_cell_length_c 18.63485899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmS2
_chemical_formula_sum 'Li3 Sm3 S6'
_cell_volume 258.54825375
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.66666667 0.33333333 0.33333333 1.0
Li Li2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm4 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.33333333 0.66666667 0.91817967 1.0
S S7 1 0.00000000 0.00000000 0.74848700 1.0
S S8 1 0.00000000 0.00000000 0.25151300 1.0
S S9 1 0.66666667 0.33333333 0.08182033 1.0
S S10 1 0.66666667 0.33333333 0.58484633 1.0
S S11 1 0.33333333 0.66666667 0.41515367 1.0
| [
[
0,
0,
0
],
[
2.766104931338755,
1.7039487090765333,
4.522431515427275
],
[
1.3914226991916083,
0.857130503331932,
2.2347906654779597
],
[
4.140787163485901,
2.550766914821134,
6.810072365376588
]
] | [
[
3.8157546283798425,
0,
1.2086534254272747
],
[
1.7164552342976669,
3.4078974181530657,
1.2086534254272747
],
[
0,
0,
6.62755618
]
] | [
3,
62,
16,
16
] | [
1,
1,
1
] | -2.053904 | 1.9482 | 0 | 166 | 166 | [
"Li",
"S",
"Sm"
] |
mp-1071595 | mp-1071595 | PrSnAu | # generated using pymatgen
data_PrSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74705009
_cell_length_b 4.74705009
_cell_length_c 8.04979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000129
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu
_chemical_formula_sum 'Pr2 Sn2 Au2'
_cell_volume 157.09517991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.33333300 0.66666700 0.75000000 1
Sn Sn3 1 0.66666700 0.33333300 0.25000000 1
Au Au4 1 0.33333300 0.66666700 0.25000000 1
Au Au5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_PrSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74705009
_cell_length_b 4.74705009
_cell_length_c 8.04979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu
_chemical_formula_sum 'Pr2 Sn2 Au2'
_cell_volume 157.09518178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn2 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn3 1 0.66666667 0.33333333 0.25000000 1.0
Au Au4 1 0.33333333 0.66666667 0.25000000 1.0
Au Au5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
4.0248955
],
[
0,
0,
0
],
[
2.3735249987201947,
1.3703553325656208,
2.01244775
],
[
-3.237058768235246e-16,
2.740710665131242,
6.037343250000001
],
[
2.3735249987201947,
1.3703553325656208,
6.037343250000002
],
[
-3.23705876... | [
[
4.7470499974403895,
0,
1.3447298204789134e-15
],
[
-2.373524998720195,
4.111065997696863,
2.906729849055328e-16
],
[
0,
0,
8.049791
]
] | [
59,
59,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.784436 | 0 | 0.045367 | 194 | 194 | [
"Au",
"Pr",
"Sn"
] |
mp-1221982 | mp-1221982 | MgZn4Ag5 | # generated using pymatgen
data_MgZn4Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13657100
_cell_length_b 3.13657100
_cell_length_c 16.98663000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn4Ag5
_chemical_formula_sum 'Mg1 Zn4 Ag5'
_cell_volume 167.11578475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.10000000 1
Zn Zn1 1 0.50000000 0.50000000 0.30503700 1
Zn Zn2 1 0.50000000 0.50000000 0.50068500 1
Zn Zn3 1 0.50000000 0.50000000 0.69931500 1
Zn Zn4 1 0.50000000 0.50000000 0.89496300 1
Ag Ag5 1 0.00000000 0.00000000 0.99131300 1
Ag Ag6 1 0.00000000 0.00000000 0.20868700 1
Ag Ag7 1 0.00000000 0.00000000 0.40274200 1
Ag Ag8 1 0.00000000 0.00000000 0.60000000 1
Ag Ag9 1 0.00000000 0.00000000 0.79725800 1
| # generated using pymatgen
data_MgZn4Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13657100
_cell_length_b 3.13657100
_cell_length_c 16.98663000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn4Ag5
_chemical_formula_sum 'Mg1 Zn4 Ag5'
_cell_volume 167.11578475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.20503700 1.0
Zn Zn2 1 0.50000000 0.50000000 0.40068500 1.0
Zn Zn3 1 0.50000000 0.50000000 0.59931500 1.0
Zn Zn4 1 0.50000000 0.50000000 0.79496300 1.0
Ag Ag5 1 0.00000000 0.00000000 0.89131300 1.0
Ag Ag6 1 0.00000000 0.00000000 0.10868700 1.0
Ag Ag7 1 0.00000000 0.00000000 0.30274200 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.69725800 1.0
| [
[
1.5682855,
1.5682855,
1.6986630000000005
],
[
1.5682855,
1.5682855,
5.181550655310001
],
[
1.5682855,
1.5682855,
8.504950841550002
],
[
1.5682855,
1.5682855,
11.879005158450001
],
[
1.5682855,
1.5682855,
15.202405344690002
],
[
0,... | [
[
3.136571,
0,
1.9205958177242063e-16
],
[
-1.9205958177242063e-16,
3.136571,
1.9205958177242063e-16
],
[
0,
0,
16.98663
]
] | [
12,
30,
30,
30,
30,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.094832 | 0 | 0.010302 | 123 | 123 | [
"Ag",
"Mg",
"Zn"
] |
mp-1080608 | mp-1080608 | SrIn3 | # generated using pymatgen
data_SrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16711194
_cell_length_b 7.16711194
_cell_length_c 5.25629500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999949
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3
_chemical_formula_sum 'Sr2 In6'
_cell_volume 233.82919843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Sr Sr1 1 0.66666700 0.33333300 0.75000000 1
In In2 1 0.84490100 0.15509900 0.25000000 1
In In3 1 0.84490100 0.68980300 0.25000000 1
In In4 1 0.31019700 0.15509900 0.25000000 1
In In5 1 0.15509900 0.84490100 0.75000000 1
In In6 1 0.15509900 0.31019700 0.75000000 1
In In7 1 0.68980300 0.84490100 0.75000000 1
| # generated using pymatgen
data_SrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16711194
_cell_length_b 7.16711194
_cell_length_c 5.25629500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3
_chemical_formula_sum 'Sr2 In6'
_cell_volume 233.82919691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.75000000 1.0
In In2 1 0.84490100 0.15509900 0.25000000 1.0
In In3 1 0.84490100 0.68980200 0.25000000 1.0
In In4 1 0.31019800 0.15509900 0.25000000 1.0
In In5 1 0.15509900 0.84490100 0.75000000 1.0
In In6 1 0.15509900 0.31019800 0.75000000 1.0
In In7 1 0.68980200 0.84490100 0.75000000 1.0
| [
[
3.9422212500000016,
4.137934029136431,
-3.6832491309993706e-8
],
[
1.3140737500000008,
2.0689670145682157,
3.583555951583755
],
[
3.9422212500000002,
0.9626841449775473,
1.6674178336040666
],
[
3.9422212500000002,
0.9626841449775473,
5.499701256369826
... | [
[
5.256295,
0,
3.2185524235621184e-16
],
[
2.3763547053264614e-15,
6.206901043704645,
-3.583556025248737
],
[
0,
0,
7.16711194
]
] | [
38,
38,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.306072 | 0 | 0.031834 | 194 | 194 | [
"In",
"Sr"
] |
mp-862620 | mp-862620 | IrRu3 | # generated using pymatgen
data_IrRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47934974
_cell_length_b 5.47934974
_cell_length_c 4.32485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRu3
_chemical_formula_sum 'Ir2 Ru6'
_cell_volume 112.45028022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.33333300 0.66666700 0.75000000 1
Ir Ir1 1 0.66666700 0.33333300 0.25000000 1
Ru Ru2 1 0.16592700 0.33185400 0.25000000 1
Ru Ru3 1 0.66814600 0.83407300 0.25000000 1
Ru Ru4 1 0.16592700 0.83407300 0.25000000 1
Ru Ru5 1 0.83407300 0.66814600 0.75000000 1
Ru Ru6 1 0.33185400 0.16592700 0.75000000 1
Ru Ru7 1 0.83407300 0.16592700 0.75000000 1
| # generated using pymatgen
data_IrRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47934974
_cell_length_b 5.47934974
_cell_length_c 4.32485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRu3
_chemical_formula_sum 'Ir2 Ru6'
_cell_volume 112.45027657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.33333333 0.66666667 0.75000000 1.0
Ir Ir1 1 0.66666667 0.33333333 0.25000000 1.0
Ru Ru2 1 0.16592700 0.33185400 0.25000000 1.0
Ru Ru3 1 0.66814600 0.83407300 0.25000000 1.0
Ru Ru4 1 0.16592700 0.83407300 0.25000000 1.0
Ru Ru5 1 0.83407300 0.66814600 0.75000000 1.0
Ru Ru6 1 0.33185400 0.16592700 0.75000000 1.0
Ru Ru7 1 0.83407300 0.16592700 0.75000000 1.0
| [
[
1.081214500000001,
3.163504146193552,
-1.7116204152236765e-7
],
[
3.2436435000000006,
1.581752073096777,
2.739674784418979
],
[
3.2436435000000015,
3.9578900905921426,
-1.3759169876789865
],
[
3.2436435000000006,
1.5747322573963727,
-8.520121230149002e-8... | [
[
4.324858,
0,
2.648211753233412e-16
],
[
1.816753942956339e-15,
4.7452562192903285,
-2.739675126743063
],
[
0,
0,
5.47934974
]
] | [
77,
77,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.052695 | 0 | 0 | 194 | 194 | [
"Ir",
"Ru"
] |
mp-13898 | mp-13898 | Cs2NaInF6 | # generated using pymatgen
data_Cs2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42386005
_cell_length_b 6.42386005
_cell_length_c 6.42386005
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaInF6
_chemical_formula_sum 'Cs2 Na1 In1 F6'
_cell_volume 187.44472101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76622900 0.23377100 0.23377100 1
F F5 1 0.23377100 0.23377100 0.76622900 1
F F6 1 0.23377100 0.76622900 0.76622900 1
F F7 1 0.23377100 0.76622900 0.23377100 1
F F8 1 0.76622900 0.23377100 0.76622900 1
F F9 1 0.76622900 0.76622900 0.23377100 1
| # generated using pymatgen
data_Cs2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08471001
_cell_length_b 9.08471001
_cell_length_c 9.08471001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaInF6
_chemical_formula_sum 'Cs8 Na4 In4 F24'
_cell_volume 749.77888539
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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
F F16 1 0.00000000 0.23377100 0.00000000 1.0
F F17 1 0.73377100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76622900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73377100 1.0
F F20 1 0.00000000 0.50000000 0.26622900 1.0
F F21 1 0.76622900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73377100 0.50000000 1.0
F F23 1 0.73377100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26622900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23377100 1.0
F F26 1 0.00000000 0.00000000 0.76622900 1.0
F F27 1 0.76622900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23377100 0.50000000 1.0
F F29 1 0.23377100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76622900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23377100 1.0
F F32 1 0.50000000 0.50000000 0.76622900 1.0
F F33 1 0.26622900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73377100 0.00000000 1.0
F F35 1 0.23377100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26622900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73377100 1.0
F F38 1 0.50000000 0.00000000 0.26622900 1.0
F F39 1 0.26622900 0.50000000 0.00000000 1.0
| [
[
1.854408664551991,
1.3112649417958036,
3.2119300250000014
],
[
5.563225993655973,
3.933794825387409,
9.635790075000001
],
[
3.7088173291039817,
2.6225298835916053,
6.423860050000002
],
[
0,
0,
0
],
[
2.7214226003939586,
4.0189169003490255,
... | [
[
5.563225993655974,
0,
3.211930025000001
],
[
1.8544086645519902,
5.2450597671832115,
3.2119300250000005
],
[
0,
0,
6.423860049999999
]
] | [
55,
55,
11,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.00329 | 5.3089 | 0 | 225 | 225 | [
"Cs",
"F",
"In",
"Na"
] |
mp-863690 | mp-863690 | Ti2MnCo | # generated using pymatgen
data_Ti2MnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19880290
_cell_length_b 4.19880290
_cell_length_c 4.19880290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnCo
_chemical_formula_sum 'Ti2 Mn1 Co1'
_cell_volume 52.34334420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ti2MnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93800401
_cell_length_b 5.93800401
_cell_length_c 5.93800401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnCo
_chemical_formula_sum 'Ti8 Mn4 Co4'
_cell_volume 209.37337752
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Co Co12 1 0.00000000 0.50000000 0.00000000 1.0
Co Co13 1 0.00000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
3.6362699768837716,
2.571231158879565,
6.298204349999999
],
[
1.2120899922945916,
0.8570770529598541,
2.0994014500000002
],
[
0,
0,
0
],
[
2.424179984589182,
1.7141541059197094,
4.198802899999999
]
] | [
[
3.6362699768837716,
0,
2.0994014499999993
],
[
1.2120899922945898,
3.428308211839421,
2.0994014499999993
],
[
0,
0,
4.1988029
]
] | [
22,
22,
25,
27
] | [
1,
1,
1
] | -0.385219 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Co"
] |
mp-22793 | mp-22793 | AlFe3C | # generated using pymatgen
data_AlFe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75576500
_cell_length_b 3.75576500
_cell_length_c 3.75576500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe3C
_chemical_formula_sum 'Al1 Fe3 C1'
_cell_volume 52.97796003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_AlFe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75576500
_cell_length_b 3.75576500
_cell_length_c 3.75576500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe3C
_chemical_formula_sum 'Al1 Fe3 C1'
_cell_volume 52.97796003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.1498713963999146e-16,
1.8778825,
1.8778825000000001
],
[
1.8778824999999997,
1.8778825,
2.299742792799829e-16
],
[
1.8778825,
0,
1.8778825000000001
],
[
1.8778824999999997,
1.8778825,
1.8778825000000001
]
] | [
[
3.755765,
0,
2.299742792799829e-16
],
[
-2.299742792799829e-16,
3.755765,
2.299742792799829e-16
],
[
0,
0,
3.755765
]
] | [
13,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.16058 | 0 | 0 | 221 | 221 | [
"Al",
"Fe",
"C"
] |
mp-1102898 | mp-1102898 | K3NiO2 | # generated using pymatgen
data_K3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11344800
_cell_length_b 6.11344800
_cell_length_c 7.04111100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NiO2
_chemical_formula_sum 'K6 Ni2 O4'
_cell_volume 263.15621779
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.25000000 1
K K1 1 0.50000000 0.00000000 0.75000000 1
K K2 1 0.00000000 0.50000000 0.75000000 1
K K3 1 0.50000000 0.00000000 0.25000000 1
K K4 1 0.00000000 0.00000000 0.50000000 1
K K5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.70763700 0.70763700 0.50000000 1
O O9 1 0.29236300 0.29236300 0.50000000 1
O O10 1 0.79236300 0.20763700 0.00000000 1
O O11 1 0.20763700 0.79236300 0.00000000 1
| # generated using pymatgen
data_K3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11344800
_cell_length_b 6.11344800
_cell_length_c 7.04111100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NiO2
_chemical_formula_sum 'K6 Ni2 O4'
_cell_volume 263.15621779
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.25000000 1.0
K K1 1 0.50000000 0.00000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.00000000 0.25000000 1.0
K K4 1 0.00000000 0.00000000 0.50000000 1.0
K K5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.70763700 0.70763700 0.50000000 1.0
O O9 1 0.29236300 0.29236300 0.50000000 1.0
O O10 1 0.79236300 0.20763700 0.00000000 1.0
O O11 1 0.20763700 0.79236300 0.00000000 1.0
| [
[
-1.8717036312384471e-16,
3.056724,
1.7602777500000002
],
[
3.056724,
0,
5.28083325
],
[
-1.8717036312384471e-16,
3.056724,
5.28083325
],
[
3.056724,
0,
1.7602777500000002
],
[
0,
0,
3.5205555
],
[
3.056724,
3.056724,
3.743... | [
[
6.113448,
0,
3.7434072624768943e-16
],
[
-3.7434072624768943e-16,
6.113448,
3.7434072624768943e-16
],
[
0,
0,
7.041111
]
] | [
19,
19,
19,
19,
19,
19,
28,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.133956 | 1.8193 | 0.035444 | 136 | 136 | [
"K",
"Ni",
"O"
] |
mp-1219061 | mp-1219061 | Sn2Ge5(SbTe5)2 | # generated using pymatgen
data_Sn2Ge5(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29519852
_cell_length_b 4.29519852
_cell_length_c 37.92945247
_cell_angle_alpha 90.00000000
_cell_angle_beta 86.75412620
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Ge5(SbTe5)2
_chemical_formula_sum 'Sn2 Ge5 Sb2 Te10'
_cell_volume 604.70490019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.90702300 0.95351200 0.13946500 1
Sn Sn1 1 0.50292700 0.25146300 0.24561000 1
Ge Ge2 1 0.29495500 0.14747700 0.55756800 1
Ge Ge3 1 0.89598000 0.44799000 0.65603000 1
Ge Ge4 1 0.49602300 0.74801200 0.75596500 1
Ge Ge5 1 0.09579500 0.04789700 0.85630800 1
Ge Ge6 1 0.69482000 0.34741000 0.95777000 1
Sb Sb7 1 0.10024100 0.55012100 0.34963800 1
Sb Sb8 1 0.69660300 0.84830100 0.45509600 1
Te Te9 1 0.40416500 0.70208300 0.89375200 1
Te Te10 1 0.20425500 0.10212800 0.69361700 1
Te Te11 1 0.80431700 0.40215800 0.79352500 1
Te Te12 1 0.99940400 0.49970200 0.50089400 1
Te Te13 1 0.60320400 0.80160200 0.59519500 1
Te Te14 1 0.39881600 0.19940800 0.40177500 1
Te Te15 1 0.19836600 0.59918300 0.20245100 1
Te Te16 1 0.79747400 0.89873700 0.30378900 1
Te Te17 1 0.00358700 0.00179400 0.99461900 1
Te Te18 1 0.60204500 0.30102300 0.09693200 1
| # generated using pymatgen
data_Sn2Ge5(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29519852
_cell_length_b 4.29519852
_cell_length_c 113.54489901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Ge5(SbTe5)2
_chemical_formula_sum 'Sn6 Ge15 Sb6 Te30'
_cell_volume 1814.11470084
_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
Sn Sn0 1 0.00000000 0.00000000 0.04648800 1.0
Sn Sn1 1 0.66666667 0.33333333 0.08186967 1.0
Sn Sn2 1 0.66666667 0.33333333 0.37982133 1.0
Sn Sn3 1 0.33333333 0.66666667 0.41520300 1.0
Sn Sn4 1 0.33333333 0.66666667 0.71315467 1.0
Sn Sn5 1 0.00000000 0.00000000 0.74853633 1.0
Ge Ge6 1 0.66666667 0.33333333 0.18585567 1.0
Ge Ge7 1 0.33333333 0.66666667 0.21867633 1.0
Ge Ge8 1 0.00000000 0.00000000 0.25198800 1.0
Ge Ge9 1 0.66666667 0.33333333 0.28543567 1.0
Ge Ge10 1 0.33333333 0.66666667 0.31925633 1.0
Ge Ge11 1 0.33333333 0.66666667 0.51918900 1.0
Ge Ge12 1 0.00000000 0.00000000 0.55200967 1.0
Ge Ge13 1 0.66666667 0.33333333 0.58532133 1.0
Ge Ge14 1 0.33333333 0.66666667 0.61876900 1.0
Ge Ge15 1 0.00000000 0.00000000 0.65258967 1.0
Ge Ge16 1 0.00000000 0.00000000 0.85252233 1.0
Ge Ge17 1 0.66666667 0.33333333 0.88534300 1.0
Ge Ge18 1 0.33333333 0.66666667 0.91865467 1.0
Ge Ge19 1 0.00000000 0.00000000 0.95210233 1.0
Ge Ge20 1 0.66666667 0.33333333 0.98592300 1.0
Sb Sb21 1 0.33333333 0.66666667 0.11654567 1.0
Sb Sb22 1 0.00000000 0.00000000 0.15169833 1.0
Sb Sb23 1 0.00000000 0.00000000 0.44987900 1.0
Sb Sb24 1 0.66666667 0.33333333 0.48503167 1.0
Sb Sb25 1 0.66666667 0.33333333 0.78321233 1.0
Sb Sb26 1 0.33333333 0.66666667 0.81836500 1.0
Te Te27 1 0.00000000 0.00000000 0.29791700 1.0
Te Te28 1 0.66666667 0.33333333 0.23120533 1.0
Te Te29 1 0.33333333 0.66666667 0.26450800 1.0
Te Te30 1 0.33333333 0.66666667 0.16696433 1.0
Te Te31 1 0.00000000 0.00000000 0.19839800 1.0
Te Te32 1 0.66666667 0.33333333 0.13392467 1.0
Te Te33 1 0.33333333 0.66666667 0.06748333 1.0
Te Te34 1 0.00000000 0.00000000 0.10126267 1.0
Te Te35 1 0.66666667 0.33333333 0.33153933 1.0
Te Te36 1 0.66666667 0.33333333 0.03231033 1.0
Te Te37 1 0.66666667 0.33333333 0.63125033 1.0
Te Te38 1 0.33333333 0.66666667 0.56453867 1.0
Te Te39 1 0.00000000 0.00000000 0.59784133 1.0
Te Te40 1 0.00000000 0.00000000 0.50029767 1.0
Te Te41 1 0.66666667 0.33333333 0.53173133 1.0
Te Te42 1 0.33333333 0.66666667 0.46725800 1.0
Te Te43 1 0.00000000 0.00000000 0.40081667 1.0
Te Te44 1 0.66666667 0.33333333 0.43459600 1.0
Te Te45 1 0.33333333 0.66666667 0.66487267 1.0
Te Te46 1 0.33333333 0.66666667 0.36564367 1.0
Te Te47 1 0.33333333 0.66666667 0.96458367 1.0
Te Te48 1 0.00000000 0.00000000 0.89787200 1.0
Te Te49 1 0.66666667 0.33333333 0.93117467 1.0
Te Te50 1 0.66666667 0.33333333 0.83363100 1.0
Te Te51 1 0.33333333 0.66666667 0.86506467 1.0
Te Te52 1 0.00000000 0.00000000 0.80059133 1.0
Te Te53 1 0.66666667 0.33333333 0.73415000 1.0
Te Te54 1 0.33333333 0.66666667 0.76792933 1.0
Te Te55 1 0.00000000 0.00000000 0.99820600 1.0
Te Te56 1 0.00000000 0.00000000 0.69897700 1.0
| [
[
0.2987138411650961,
0.17283478495543098,
32.662233197258715
],
[
4.809771626027343,
2.782874628221698,
28.977684736504752
],
[
5.477940513535879,
3.169469262401299,
17.195866967351144
],
[
3.5469765890945553,
2.052238801506754,
13.315089169122317
],
... | [
[
4.288307950967543,
0,
0.24319795204472364
],
[
2.1372578704751035,
3.7177565651106934,
0.2431979520447236
],
[
0,
0,
37.92945247
]
] | [
50,
50,
32,
32,
32,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.346459 | 0 | 0.020792 | 160 | 160 | [
"Ge",
"Sb",
"Sn",
"Te"
] |
mp-1205812 | mp-1205812 | Sm2ScSi2 | # generated using pymatgen
data_Sm2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32427400
_cell_length_b 7.32427400
_cell_length_c 4.34358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ScSi2
_chemical_formula_sum 'Sm4 Sc2 Si4'
_cell_volume 233.01146498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67698600 0.17698600 0.50000000 1
Sm Sm1 1 0.32301400 0.82301400 0.50000000 1
Sm Sm2 1 0.17698600 0.32301400 0.50000000 1
Sm Sm3 1 0.82301400 0.67698600 0.50000000 1
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1
Sc Sc5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11864500 0.61864500 0.00000000 1
Si Si7 1 0.88135500 0.38135500 0.00000000 1
Si Si8 1 0.61864500 0.88135500 0.00000000 1
Si Si9 1 0.38135500 0.11864500 0.00000000 1
| # generated using pymatgen
data_Sm2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32427400
_cell_length_b 7.32427400
_cell_length_c 4.34358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ScSi2
_chemical_formula_sum 'Sm4 Sc2 Si4'
_cell_volume 233.01146498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17698600 0.67698600 0.50000000 1.0
Sm Sm1 1 0.82301400 0.32301400 0.50000000 1.0
Sm Sm2 1 0.32301400 0.17698600 0.50000000 1.0
Sm Sm3 1 0.67698600 0.82301400 0.50000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61864500 0.11864500 0.00000000 1.0
Si Si7 1 0.38135500 0.88135500 0.00000000 1.0
Si Si8 1 0.88135500 0.61864500 0.00000000 1.0
Si Si9 1 0.11864500 0.38135500 0.00000000 1.0
| [
[
2.1717914999999994,
4.958430958164,
1.2962939581640005
],
[
2.1717914999999994,
2.3658430418360004,
6.027980041836001
],
[
2.1717915,
1.296293958164,
2.365843041836001
],
[
2.1717914999999994,
6.027980041836,
4.9584309581640005
],
[
0,
0,
... | [
[
4.343583,
0,
2.6596775088904286e-16
],
[
-4.484824355089091e-16,
7.324274,
4.484824355089091e-16
],
[
0,
0,
7.324274
]
] | [
62,
62,
62,
62,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.70621 | 0 | 0 | 127 | 127 | [
"Sc",
"Si",
"Sm"
] |
mp-983063 | mp-983063 | PmSmHg2 | # generated using pymatgen
data_PmSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38680168
_cell_length_b 5.38680168
_cell_length_c 5.38680168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSmHg2
_chemical_formula_sum 'Pm1 Sm1 Hg2'
_cell_volume 110.52943854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61808799
_cell_length_b 7.61808799
_cell_length_c 7.61808799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSmHg2
_chemical_formula_sum 'Pm4 Sm4 Hg8'
_cell_volume 442.11775306
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.1100714000191276,
2.199152576927865,
5.386801679999999
],
[
0,
0,
0
],
[
4.665107100028692,
3.298728865391797,
8.080202519999999
],
[
1.5550357000095636,
1.0995762884639315,
2.693400839999999
]
] | [
[
4.665107100028693,
0,
2.6934008399999994
],
[
1.5550357000095627,
4.39830515385573,
2.69340084
],
[
0,
0,
5.386801679999999
]
] | [
61,
62,
80,
80
] | [
1,
1,
1
] | -0.473168 | 0 | 0 | 225 | 225 | [
"Pm",
"Sm",
"Hg"
] |
mp-1106179 | mp-1106179 | Ho5Si3C | # generated using pymatgen
data_Ho5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33307100
_cell_length_b 8.43545943
_cell_length_c 8.43746351
_cell_angle_alpha 119.99213870
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Si3C
_chemical_formula_sum 'Ho10 Si6 C2'
_cell_volume 390.39121380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.33329100 0.66659900 1
Ho Ho1 1 0.50000100 0.66669200 0.33340100 1
Ho Ho2 1 0.00000100 0.66670900 0.33340100 1
Ho Ho3 1 0.00000100 0.33330800 0.66659900 1
Ho Ho4 1 0.74999700 0.22400300 0.00000000 1
Ho Ho5 1 0.75000200 0.77589900 0.77581700 1
Ho Ho6 1 0.75000200 0.00008200 0.22418300 1
Ho Ho7 1 0.24999700 0.77599700 0.00000000 1
Ho Ho8 1 0.25000200 0.22410100 0.22418300 1
Ho Ho9 1 0.25000200 0.99991800 0.77581700 1
Si Si10 1 0.75000500 0.59296100 0.00000000 1
Si Si11 1 0.74999600 0.40705100 0.40704200 1
Si Si12 1 0.74999600 0.00000900 0.59295800 1
Si Si13 1 0.25000500 0.40703900 0.00000000 1
Si Si14 1 0.24999600 0.59294900 0.59295800 1
Si Si15 1 0.24999600 0.99999100 0.40704200 1
C C16 1 0.50000100 0.99999400 0.00000000 1
C C17 1 0.00000100 0.00000600 0.00000000 1
| # generated using pymatgen
data_Ho5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43646147
_cell_length_b 8.43646147
_cell_length_c 6.33307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Si3C
_chemical_formula_sum 'Ho10 Si6 C2'
_cell_volume 390.36030029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho2 1 0.66666667 0.33333333 0.00000000 1.0
Ho Ho3 1 0.33333333 0.66666667 0.00000000 1.0
Ho Ho4 1 0.22400300 0.00000000 0.75000000 1.0
Ho Ho5 1 0.77599700 0.77599700 0.75000000 1.0
Ho Ho6 1 0.00000000 0.22400300 0.75000000 1.0
Ho Ho7 1 0.77599700 0.00000000 0.25000000 1.0
Ho Ho8 1 0.22400300 0.22400300 0.25000000 1.0
Ho Ho9 1 0.00000000 0.77599700 0.25000000 1.0
Si Si10 1 0.59296100 0.00000000 0.75000000 1.0
Si Si11 1 0.40703900 0.40703900 0.75000000 1.0
Si Si12 1 0.00000000 0.59296100 0.75000000 1.0
Si Si13 1 0.40703900 0.00000000 0.25000000 1.0
Si Si14 1 0.59296100 0.59296100 0.25000000 1.0
Si Si15 1 0.00000000 0.40703900 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
3.1665418330710002,
2.434990978937306,
4.219007464952343
],
[
3.166541833071,
4.870600524141178,
0.0019072087487202445
],
[
0.000006333070999701762,
4.870600524141178,
0.0019072087487198004
],
[
0.000006333070999850881,
2.435300262070589,
4.2188289568280... | [
[
6.333071,
0,
3.877887564461464e-16
],
[
-4.473574006361186e-16,
7.305900786211767,
-4.216727344423186
],
[
0,
0,
8.43746351
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.59332 | 0 | 0.039768 | 193 | 193 | [
"C",
"Ho",
"Si"
] |
mp-1147621 | mp-1147621 | Li3InBr6 | # generated using pymatgen
data_Li3InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83925894
_cell_length_b 6.83925894
_cell_length_c 13.27844739
_cell_angle_alpha 84.84875890
_cell_angle_beta 84.84875890
_cell_angle_gamma 119.78858880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3InBr6
_chemical_formula_sum 'Li6 In2 Br12'
_cell_volume 530.32961638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66050800 0.82111200 0.00038700 1
Li Li1 1 0.59300200 0.40699800 0.25000000 1
Li Li2 1 0.17888800 0.33949200 0.49961300 1
Li Li3 1 0.82111200 0.66050800 0.50038700 1
Li Li4 1 0.40699800 0.59300200 0.75000000 1
Li Li5 1 0.33949200 0.17888800 0.99961300 1
In In6 1 0.00000000 0.50000000 0.00000000 1
In In7 1 0.50000000 0.00000000 0.50000000 1
Br Br8 1 0.63162800 0.13908900 0.11788500 1
Br Br9 1 0.94908900 0.77789100 0.11944200 1
Br Br10 1 0.29108400 0.45963300 0.11915700 1
Br Br11 1 0.54036700 0.70891600 0.38084300 1
Br Br12 1 0.22210900 0.05091100 0.38055800 1
Br Br13 1 0.86091100 0.36837200 0.38211500 1
Br Br14 1 0.13908900 0.63162800 0.61788500 1
Br Br15 1 0.45963300 0.29108400 0.61915700 1
Br Br16 1 0.77789100 0.94908900 0.61944200 1
Br Br17 1 0.70891600 0.54036700 0.88084300 1
Br Br18 1 0.05091100 0.22210900 0.88055800 1
Br Br19 1 0.36837200 0.86091100 0.88211500 1
| # generated using pymatgen
data_Li3InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86110200
_cell_length_b 11.83330599
_cell_length_c 13.27844739
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.31142560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3InBr6
_chemical_formula_sum 'Li12 In4 Br24'
_cell_volume 1060.65923208
_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 0.25919000 0.08030200 0.00038700 1.0
Li Li1 1 0.50000000 0.90699800 0.25000000 1.0
Li Li2 1 0.74081000 0.08030200 0.49961300 1.0
Li Li3 1 0.25919000 0.91969800 0.50038700 1.0
Li Li4 1 0.50000000 0.09300200 0.75000000 1.0
Li Li5 1 0.74081000 0.91969800 0.99961300 1.0
Li Li6 1 0.75919000 0.58030200 0.00038700 1.0
Li Li7 1 0.00000000 0.40699800 0.25000000 1.0
Li Li8 1 0.24081000 0.58030200 0.49961300 1.0
Li Li9 1 0.75919000 0.41969800 0.50038700 1.0
Li Li10 1 0.00000000 0.59300200 0.75000000 1.0
Li Li11 1 0.24081000 0.41969800 0.99961300 1.0
In In12 1 0.75000000 0.25000000 0.00000000 1.0
In In13 1 0.75000000 0.75000000 0.50000000 1.0
In In14 1 0.25000000 0.75000000 0.00000000 1.0
In In15 1 0.25000000 0.25000000 0.50000000 1.0
Br Br16 1 0.61464150 0.75373050 0.11788500 1.0
Br Br17 1 0.13651000 0.91440100 0.11944200 1.0
Br Br18 1 0.62464150 0.08427450 0.11915700 1.0
Br Br19 1 0.37535850 0.08427450 0.38084300 1.0
Br Br20 1 0.86349000 0.91440100 0.38055800 1.0
Br Br21 1 0.38535850 0.75373050 0.38211500 1.0
Br Br22 1 0.61464150 0.24626950 0.61788500 1.0
Br Br23 1 0.62464150 0.91572550 0.61915700 1.0
Br Br24 1 0.13651000 0.08559900 0.61944200 1.0
Br Br25 1 0.37535850 0.91572550 0.88084300 1.0
Br Br26 1 0.86349000 0.08559900 0.88055800 1.0
Br Br27 1 0.38535850 0.24626950 0.88211500 1.0
Br Br28 1 0.11464150 0.25373050 0.11788500 1.0
Br Br29 1 0.63651000 0.41440100 0.11944200 1.0
Br Br30 1 0.12464150 0.58427450 0.11915700 1.0
Br Br31 1 0.87535850 0.58427450 0.38084300 1.0
Br Br32 1 0.36349000 0.41440100 0.38055800 1.0
Br Br33 1 0.88535850 0.25373050 0.38211500 1.0
Br Br34 1 0.11464150 0.74626950 0.61788500 1.0
Br Br35 1 0.12464150 0.41572550 0.61915700 1.0
Br Br36 1 0.63651000 0.58559900 0.61944200 1.0
Br Br37 1 0.87535850 0.41572550 0.88084300 1.0
Br Br38 1 0.36349000 0.58559900 0.88055800 1.0
Br Br39 1 0.88535850 0.74626950 0.88211500 1.0
| [
[
1.6923114812687614,
1.0488861242280954,
-0.3131793132189745
],
[
0.7164511920504429,
3.476988783146485,
2.7055486653577407
],
[
3.3032094510048897,
3.872801284276475,
5.724276643934456
],
[
0.04153945837621767,
1.9905664331114683,
6.326044381781026
],
... | [
[
6.811636312715708,
0,
-0.6140631821422593
],
[
-3.466887403334601,
5.863367717387943,
-0.6140631821422592
],
[
0,
0,
13.27844739
]
] | [
3,
3,
3,
3,
3,
3,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.578368 | 2.8469 | 0.019538 | 15 | 15 | [
"Br",
"In",
"Li"
] |
mp-1217074 | mp-1217074 | Ti2HC | # generated using pymatgen
data_Ti2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14009996
_cell_length_b 5.14009996
_cell_length_c 5.14009953
_cell_angle_alpha 35.13294723
_cell_angle_beta 35.13294723
_cell_angle_gamma 35.13294074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2HC
_chemical_formula_sum 'Ti2 H1 C1'
_cell_volume 40.16619769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24366900 0.24366900 0.24366900 1
Ti Ti1 1 0.75633100 0.75633100 0.75633100 1
H H2 1 0.00000000 0.00000000 0.00000000 1
C C3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ti2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10268821
_cell_length_b 3.10268821
_cell_length_c 14.45356743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2HC
_chemical_formula_sum 'Ti6 H3 C3'
_cell_volume 120.49858761
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.91033567 1.0
Ti Ti1 1 0.00000000 0.00000000 0.75633100 1.0
Ti Ti2 1 0.00000000 0.00000000 0.24366900 1.0
Ti Ti3 1 0.66666667 0.33333333 0.08966433 1.0
Ti Ti4 1 0.66666667 0.33333333 0.57700233 1.0
Ti Ti5 1 0.33333333 0.66666667 0.42299767 1.0
H H6 1 0.00000000 0.00000000 0.00000000 1.0
H H7 1 0.66666667 0.33333333 0.33333333 1.0
H H8 1 0.33333333 0.66666667 0.66666667 1.0
C C9 1 0.66666667 0.33333333 0.83333333 1.0
C C10 1 0.33333333 0.66666667 0.16666667 1.0
C C11 1 1.00000000 1.00000000 0.50000000 1.0
| [
[
1.045042500849171,
0.643711068546967,
1.8390079694731734
],
[
3.2437365430553506,
1.9980327254808616,
5.17394849595925
],
[
0,
0,
0
],
[
2.144389521952261,
1.3208718970139146,
3.506478232716213
]
] | [
[
2.9580022310522165,
0,
0.9364284677162119
],
[
1.3307768128523054,
2.641743794027829,
0.9364284677162119
],
[
0,
0,
5.14009953
]
] | [
22,
22,
1,
6
] | [
1,
1,
1
] | -0.72278 | 0 | 0 | 166 | 166 | [
"C",
"H",
"Ti"
] |
mp-647818 | mp-647818 | CsNi2F6 | # generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28412898
_cell_length_b 7.28412898
_cell_length_c 7.28412898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNi2F6
_chemical_formula_sum 'Cs2 Ni4 F12'
_cell_volume 273.28631503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.12500000 0.62500000 0.62500000 1
Ni Ni3 1 0.62500000 0.62500000 0.12500000 1
Ni Ni4 1 0.62500000 0.12500000 0.62500000 1
Ni Ni5 1 0.62500000 0.62500000 0.62500000 1
F F6 1 0.94400900 0.55599100 0.55599100 1
F F7 1 0.30599100 0.30599100 0.69400900 1
F F8 1 0.69400900 0.69400900 0.30599100 1
F F9 1 0.55599100 0.94400900 0.94400900 1
F F10 1 0.30599100 0.69400900 0.69400900 1
F F11 1 0.94400900 0.94400900 0.55599100 1
F F12 1 0.55599100 0.94400900 0.55599100 1
F F13 1 0.69400900 0.30599100 0.69400900 1
F F14 1 0.30599100 0.69400900 0.30599100 1
F F15 1 0.94400900 0.55599100 0.94400900 1
F F16 1 0.69400900 0.30599100 0.30599100 1
F F17 1 0.55599100 0.55599100 0.94400900 1
| # generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30131399
_cell_length_b 10.30131399
_cell_length_c 10.30131399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNi2F6
_chemical_formula_sum 'Cs8 Ni16 F48'
_cell_volume 1093.14525809
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.00000000 1.0
Cs Cs2 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs4 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.37500000 0.62500000 0.87500000 1.0
Ni Ni9 1 0.12500000 0.87500000 0.87500000 1.0
Ni Ni10 1 0.37500000 0.37500000 0.12500000 1.0
Ni Ni11 1 0.12500000 0.12500000 0.12500000 1.0
Ni Ni12 1 0.37500000 0.12500000 0.37500000 1.0
Ni Ni13 1 0.12500000 0.37500000 0.37500000 1.0
Ni Ni14 1 0.37500000 0.87500000 0.62500000 1.0
Ni Ni15 1 0.12500000 0.62500000 0.62500000 1.0
Ni Ni16 1 0.87500000 0.62500000 0.37500000 1.0
Ni Ni17 1 0.62500000 0.87500000 0.37500000 1.0
Ni Ni18 1 0.87500000 0.37500000 0.62500000 1.0
Ni Ni19 1 0.62500000 0.12500000 0.62500000 1.0
Ni Ni20 1 0.87500000 0.12500000 0.87500000 1.0
Ni Ni21 1 0.62500000 0.37500000 0.87500000 1.0
Ni Ni22 1 0.87500000 0.87500000 0.12500000 1.0
Ni Ni23 1 0.62500000 0.62500000 0.12500000 1.0
F F24 1 0.25000000 0.05599100 0.25000000 1.0
F F25 1 0.30599100 0.50000000 0.00000000 1.0
F F26 1 0.19400900 0.00000000 0.00000000 1.0
F F27 1 0.25000000 0.44400900 0.25000000 1.0
F F28 1 0.50000000 0.69400900 0.00000000 1.0
F F29 1 0.44400900 0.25000000 0.25000000 1.0
F F30 1 0.25000000 0.25000000 0.05599100 1.0
F F31 1 0.50000000 0.50000000 0.19400900 1.0
F F32 1 0.50000000 0.50000000 0.80599100 1.0
F F33 1 0.25000000 0.25000000 0.44400900 1.0
F F34 1 0.50000000 0.30599100 0.00000000 1.0
F F35 1 0.05599100 0.25000000 0.25000000 1.0
F F36 1 0.25000000 0.55599100 0.75000000 1.0
F F37 1 0.30599100 0.00000000 0.50000000 1.0
F F38 1 0.19400900 0.50000000 0.50000000 1.0
F F39 1 0.25000000 0.94400900 0.75000000 1.0
F F40 1 0.50000000 0.19400900 0.50000000 1.0
F F41 1 0.44400900 0.75000000 0.75000000 1.0
F F42 1 0.25000000 0.75000000 0.55599100 1.0
F F43 1 0.50000000 0.00000000 0.69400900 1.0
F F44 1 0.50000000 0.00000000 0.30599100 1.0
F F45 1 0.25000000 0.75000000 0.94400900 1.0
F F46 1 0.50000000 0.80599100 0.50000000 1.0
F F47 1 0.05599100 0.75000000 0.75000000 1.0
F F48 1 0.75000000 0.05599100 0.75000000 1.0
F F49 1 0.80599100 0.50000000 0.50000000 1.0
F F50 1 0.69400900 0.00000000 0.50000000 1.0
F F51 1 0.75000000 0.44400900 0.75000000 1.0
F F52 1 0.00000000 0.69400900 0.50000000 1.0
F F53 1 0.94400900 0.25000000 0.75000000 1.0
F F54 1 0.75000000 0.25000000 0.55599100 1.0
F F55 1 0.00000000 0.50000000 0.69400900 1.0
F F56 1 0.00000000 0.50000000 0.30599100 1.0
F F57 1 0.75000000 0.25000000 0.94400900 1.0
F F58 1 0.00000000 0.30599100 0.50000000 1.0
F F59 1 0.55599100 0.25000000 0.75000000 1.0
F F60 1 0.75000000 0.55599100 0.25000000 1.0
F F61 1 0.80599100 0.00000000 0.00000000 1.0
F F62 1 0.69400900 0.50000000 0.00000000 1.0
F F63 1 0.75000000 0.94400900 0.25000000 1.0
F F64 1 0.00000000 0.19400900 0.00000000 1.0
F F65 1 0.94400900 0.75000000 0.25000000 1.0
F F66 1 0.75000000 0.75000000 0.05599100 1.0
F F67 1 0.00000000 0.00000000 0.19400900 1.0
F F68 1 0.00000000 0.00000000 0.80599100 1.0
F F69 1 0.75000000 0.75000000 0.44400900 1.0
F F70 1 0.00000000 0.80599100 0.00000000 1.0
F F71 1 0.55599100 0.75000000 0.25000000 1.0
| [
[
6.308240741122429,
4.460599805404923,
10.926193470000001
],
[
0,
0,
0
],
[
3.1541203705612144,
2.2302999027024617,
9.105161225
],
[
4.205493827414952,
5.204033106305745,
7.284128979999999
],
[
3.1541203705612144,
2.2302999027024617,
5.463... | [
[
6.308240741122431,
0,
3.642064490000001
],
[
2.1027469137074757,
5.947466407206565,
3.6420644900000005
],
[
0,
0,
7.284128979999999
]
] | [
55,
55,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.350499 | 0 | 0.007475 | 227 | 227 | [
"Cs",
"F",
"Ni"
] |
mvc-6416 | mvc-6416 | Ca(NiO2)2 | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13541167
_cell_length_b 5.13541167
_cell_length_c 9.61980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.21530626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiO2)2
_chemical_formula_sum 'Ca2 Ni4 O8'
_cell_volume 144.73307509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60608900 0.39391100 0.75000000 1
Ca Ca1 1 0.39391100 0.60608900 0.25000000 1
Ni Ni2 1 0.13825400 0.86174600 0.06817200 1
Ni Ni3 1 0.86174600 0.13825400 0.93182800 1
Ni Ni4 1 0.13825400 0.86174600 0.43182800 1
Ni Ni5 1 0.86174600 0.13825400 0.56817200 1
O O6 1 0.76885800 0.23114200 0.39380500 1
O O7 1 0.23114200 0.76885800 0.60619500 1
O O8 1 0.23114200 0.76885800 0.89380500 1
O O9 1 0.76885800 0.23114200 0.10619500 1
O O10 1 0.06205500 0.93794500 0.25000000 1
O O11 1 0.93794500 0.06205500 0.75000000 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07008600
_cell_length_b 9.80124400
_cell_length_c 9.61980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiO2)2
_chemical_formula_sum 'Ca4 Ni8 O16'
_cell_volume 289.46615042
_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 0.39391100 0.25000000 1.0
Ca Ca1 1 0.50000000 0.10608900 0.75000000 1.0
Ca Ca2 1 0.50000000 0.89391100 0.25000000 1.0
Ca Ca3 1 0.00000000 0.60608900 0.75000000 1.0
Ni Ni4 1 0.50000000 0.36174600 0.56817200 1.0
Ni Ni5 1 0.00000000 0.13825400 0.43182800 1.0
Ni Ni6 1 0.50000000 0.36174600 0.93182800 1.0
Ni Ni7 1 0.00000000 0.13825400 0.06817200 1.0
Ni Ni8 1 0.00000000 0.86174600 0.56817200 1.0
Ni Ni9 1 0.50000000 0.63825400 0.43182800 1.0
Ni Ni10 1 0.00000000 0.86174600 0.93182800 1.0
Ni Ni11 1 0.50000000 0.63825400 0.06817200 1.0
O O12 1 0.00000000 0.23114200 0.89380500 1.0
O O13 1 0.50000000 0.26885800 0.10619500 1.0
O O14 1 0.50000000 0.26885800 0.39380500 1.0
O O15 1 0.00000000 0.23114200 0.60619500 1.0
O O16 1 0.50000000 0.43794500 0.75000000 1.0
O O17 1 0.00000000 0.06205500 0.25000000 1.0
O O18 1 0.50000000 0.00000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.00000000 1.0
O O20 1 0.50000000 0.73114200 0.89380500 1.0
O O21 1 0.00000000 0.76885800 0.10619500 1.0
O O22 1 0.00000000 0.76885800 0.39380500 1.0
O O23 1 0.50000000 0.73114200 0.60619500 1.0
O O24 1 0.00000000 0.93794500 0.75000000 1.0
O O25 1 0.50000000 0.56205500 0.25000000 1.0
O O26 1 0.00000000 0.50000000 0.50000000 1.0
O O27 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
-6.330563612091825e-16,
3.8608178268703113,
2.4049500000000004
],
[
1.5350430006201756,
1.039804175143229,
7.21485
],
[
1.5350430006201754,
3.54556081348078,
8.9639989944
],
[
-2.7133628180278734e-16,
1.3550611885327604,
0.6558010056000003
],
[
1... | [
[
3.0700860012403512,
0,
8.696845829575877e-16
],
[
-1.535043000620176,
4.90062200201354,
3.144532731984732e-16
],
[
0,
0,
9.6198
]
] | [
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621199 | 0.0009 | 0.040856 | 63 | 63 | [
"Ca",
"Ni",
"O"
] |
mp-1187276 | mp-1187276 | Tb2InHg | # generated using pymatgen
data_Tb2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32763240
_cell_length_b 5.32763240
_cell_length_c 5.32763240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2InHg
_chemical_formula_sum 'Tb2 In1 Hg1'
_cell_volume 106.92709233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Tb Tb1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Tb2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53441000
_cell_length_b 7.53441000
_cell_length_c 7.53441000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2InHg
_chemical_formula_sum 'Tb8 In4 Hg4'
_cell_volume 427.70836855
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.75000000 1.0
Tb Tb1 1 0.75000000 0.25000000 0.25000000 1.0
Tb Tb2 1 0.75000000 0.75000000 0.25000000 1.0
Tb Tb3 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb4 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb5 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb6 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.613865000425058,
3.262495229279831,
7.991448600000001
],
[
1.5379550001416857,
1.0874984097599434,
2.6638162
],
[
0,
0,
0
],
[
3.0759100002833724,
2.1749968195198868,
5.327632400000001
]
] | [
[
4.613865000425058,
0,
2.6638162000000007
],
[
1.5379550001416862,
4.349993639039775,
2.6638162000000003
],
[
0,
0,
5.3276324
]
] | [
65,
65,
49,
80
] | [
1,
1,
1
] | -0.470366 | 0 | 0 | 225 | 225 | [
"Hg",
"In",
"Tb"
] |
mp-1078195 | mp-1078195 | SiI3 | # generated using pymatgen
data_SiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21986000
_cell_length_b 9.21986000
_cell_length_c 9.21985995
_cell_angle_alpha 50.00835161
_cell_angle_beta 50.00835161
_cell_angle_gamma 50.00834892
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiI3
_chemical_formula_sum 'Si2 I6'
_cell_volume 423.36189063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95091100 0.95091100 0.95091100 1
Si Si1 1 0.04908900 0.04908900 0.04908900 1
I I2 1 0.22243200 0.91178400 0.62281000 1
I I3 1 0.62281000 0.22243200 0.91178400 1
I I4 1 0.91178400 0.62281000 0.22243200 1
I I5 1 0.77756800 0.08821600 0.37719000 1
I I6 1 0.37719000 0.77756800 0.08821600 1
I I7 1 0.08821600 0.37719000 0.77756800 1
| # generated using pymatgen
data_SiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79418019
_cell_length_b 7.79418019
_cell_length_c 24.14134681
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiI3
_chemical_formula_sum 'Si6 I18'
_cell_volume 1270.08565253
_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
Si Si0 1 0.00000000 0.00000000 0.04908900 1.0
Si Si1 1 0.66666667 0.33333333 0.28424433 1.0
Si Si2 1 0.66666667 0.33333333 0.38242233 1.0
Si Si3 1 0.33333333 0.66666667 0.61757767 1.0
Si Si4 1 0.33333333 0.66666667 0.71575567 1.0
Si Si5 1 0.00000000 0.00000000 0.95091100 1.0
I I6 1 0.00722467 0.70380133 0.08099133 1.0
I I7 1 0.69657667 0.99277533 0.08099133 1.0
I I8 1 0.29619867 0.30342333 0.08099133 1.0
I I9 1 0.65944200 0.62953200 0.25234200 1.0
I I10 1 0.97009000 0.34055800 0.25234200 1.0
I I11 1 0.37046800 0.02991000 0.25234200 1.0
I I12 1 0.67389133 0.03713467 0.41432467 1.0
I I13 1 0.36324333 0.32610867 0.41432467 1.0
I I14 1 0.96286533 0.63675667 0.41432467 1.0
I I15 1 0.32610867 0.96286533 0.58567533 1.0
I I16 1 0.63675667 0.67389133 0.58567533 1.0
I I17 1 0.03713467 0.36324333 0.58567533 1.0
I I18 1 0.34055800 0.37046800 0.74765800 1.0
I I19 1 0.02991000 0.65944200 0.74765800 1.0
I I20 1 0.62953200 0.97009000 0.74765800 1.0
I I21 1 0.99277533 0.29619867 0.91900867 1.0
I I22 1 0.30342333 0.00722467 0.91900867 1.0
I I23 1 0.70380133 0.69657667 0.91900867 1.0
| [
[
9.344853059736494,
6.181528924243096,
7.623291361147695
],
[
0.48241054299445985,
0.3191098571392794,
8.185524070375859
],
[
7.055264173483173,
1.4459500854204443,
5.9768356167071595
],
[
3.292373452434161,
4.048662839432757,
5.024817206048266
],
[
... | [
[
7.063686296406657,
0,
3.2944777407617787
],
[
2.7635773063242968,
6.500638781382375,
3.2944777407617787
],
[
0,
0,
9.21985995
]
] | [
14,
14,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.656746 | 2.9565 | 0 | 148 | 148 | [
"I",
"Si"
] |
mp-1228890 | mp-1228890 | AlInSb2 | # generated using pymatgen
data_AlInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55023600
_cell_length_b 4.55023600
_cell_length_c 6.39885300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInSb2
_chemical_formula_sum 'Al1 In1 Sb2'
_cell_volume 132.48599677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.00000000 0.50000000 0.23240700 1
Sb Sb3 1 0.50000000 0.00000000 0.76759300 1
| # generated using pymatgen
data_AlInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55023600
_cell_length_b 4.55023600
_cell_length_c 6.39885300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInSb2
_chemical_formula_sum 'Al1 In1 Sb2'
_cell_volume 132.48599677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.00000000 0.50000000 0.23240700 1.0
Sb Sb3 1 0.50000000 0.00000000 0.76759300 1.0
| [
[
0,
0,
0
],
[
2.275118,
2.275118,
3.1994265000000004
],
[
-1.393107988191264e-16,
2.275118,
1.487138229171
],
[
2.275118,
0,
4.911714770829
]
] | [
[
4.550236,
0,
2.786215976382528e-16
],
[
-2.786215976382528e-16,
4.550236,
2.786215976382528e-16
],
[
0,
0,
6.398853
]
] | [
13,
49,
51,
51
] | [
1,
1,
1
] | -0.226271 | 0.3185 | 0.006004 | 115 | 115 | [
"Al",
"In",
"Sb"
] |
mp-34139 | mp-34139 | Mn2CrO4 | # generated using pymatgen
data_Mn2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99174112
_cell_length_b 6.08700667
_cell_length_c 5.99218726
_cell_angle_alpha 118.24174199
_cell_angle_beta 91.15789863
_cell_angle_gamma 118.23392565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CrO4
_chemical_formula_sum 'Mn4 Cr2 O8'
_cell_volume 161.01870205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37588400 0.75079800 0.12465000 1
Mn Mn1 1 0.75506700 0.49985800 0.24559800 1
Mn Mn2 1 0.87455400 0.25107700 0.62582100 1
Mn Mn3 1 0.99553700 0.99977600 0.00462400 1
Cr Cr4 1 0.37415100 0.24978200 0.62531100 1
Cr Cr5 1 0.37562900 0.74995600 0.62426600 1
O O6 1 0.59404200 0.75245000 0.37096900 1
O O7 1 0.62755000 0.24745700 0.40763500 1
O O8 1 0.15764600 0.74762600 0.87778200 1
O O9 1 0.12078500 0.25236200 0.84400200 1
O O10 1 0.16968900 0.79384300 0.38849000 1
O O11 1 0.13850700 0.29405600 0.41979600 1
O O12 1 0.58040500 0.70540500 0.86057800 1
O O13 1 0.61055500 0.20555100 0.83047800 1
| # generated using pymatgen
data_Mn2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38786058
_cell_length_b 8.55910827
_cell_length_c 6.08700667
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52994049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CrO4
_chemical_formula_sum 'Mn8 Cr4 O16'
_cell_volume 322.03740596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.11916300 0.75000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.88083700 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.61916300 0.75000000 1.0
Mn Mn6 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.38083700 0.25000000 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.01670300 0.26236100 0.49741900 1.0
O O13 1 0.98329700 0.26236100 0.00258100 1.0
O O14 1 0.98329700 0.73763900 0.50258100 1.0
O O15 1 0.01670300 0.73763900 0.99741900 1.0
O O16 1 0.22011900 0.48329800 0.45602600 1.0
O O17 1 0.22011900 0.51670200 0.95602600 1.0
O O18 1 0.77988100 0.51670200 0.54397400 1.0
O O19 1 0.77988100 0.48329800 0.04397400 1.0
O O20 1 0.51670300 0.76236100 0.49741900 1.0
O O21 1 0.48329700 0.76236100 0.00258100 1.0
O O22 1 0.48329700 0.23763900 0.50258100 1.0
O O23 1 0.51670300 0.23763900 0.99741900 1.0
O O24 1 0.72011900 0.98329800 0.45602600 1.0
O O25 1 0.72011900 0.01670200 0.95602600 1.0
O O26 1 0.27988100 0.01670200 0.54397400 1.0
O O27 1 0.27988100 0.98329800 0.04397400 1.0
| [
[
1.841575132793686,
4.386455718180334,
-2.734199334661469
],
[
0.04068861033307381,
3.780374669225658,
0.21102209137282377
],
[
0.04108909130313116,
1.8750438272382466,
3.1421497786512695
],
[
-1.6287279540257322,
4.987916544170295,
-2.8336351136985343
... | [
[
5.278864693851286,
0,
-2.8345280371005726
],
[
-1.6599631969772124,
5.011087814223263,
-2.8354592682192816
],
[
0,
0,
6.08700667
]
] | [
25,
25,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.189481 | 0.6672 | 0.004249 | 15 | 15 | [
"Mn",
"Cr",
"O"
] |
mp-21420 | mp-21420 | Nd(MnGe)2 | # generated using pymatgen
data_Nd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20055818
_cell_length_b 6.20055818
_cell_length_c 6.20055818
_cell_angle_alpha 142.19554223
_cell_angle_beta 142.19554223
_cell_angle_gamma 54.53435873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(MnGe)2
_chemical_formula_sum 'Nd1 Mn2 Ge2'
_cell_volume 88.95342687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62339800 0.62339800 0.00000000 1
Ge Ge4 1 0.37660200 0.37660200 0.00000000 1
| # generated using pymatgen
data_Nd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01739400
_cell_length_b 4.01739400
_cell_length_c 11.02310201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(MnGe)2
_chemical_formula_sum 'Nd2 Mn4 Ge4'
_cell_volume 177.90685403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87660200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62339800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37660200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12339800 1.0
| [
[
0,
0,
0
],
[
2.7391494925282776,
0.9436326135434594,
1.7988273417412854
],
[
0.6159544362476088,
2.8308978406303784,
1.7988273416867586
],
[
2.09156507899103,
2.3530347360710615,
-0.09237187736468493
],
[
1.2635388497848563,
1.421495718102775... | [
[
3.8007470206686116,
0,
-1.3014517482314512
],
[
-0.44564309189272544,
3.774530454173838,
-1.3014517483405041
],
[
0,
0,
6.20055818
]
] | [
60,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.467433 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Nd"
] |
mp-19963 | mp-19963 | TiFe2Sn | # generated using pymatgen
data_TiFe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27443928
_cell_length_b 4.27443928
_cell_length_c 4.27443928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2Sn
_chemical_formula_sum 'Ti1 Fe2 Sn1'
_cell_volume 55.22331309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TiFe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04497000
_cell_length_b 6.04497000
_cell_length_c 6.04497000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2Sn
_chemical_formula_sum 'Ti4 Fe8 Sn4'
_cell_volume 220.89325250
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.7017730034140666,
2.6175487931273778,
6.411658919999999
],
[
1.2339243344713553,
0.872516264375792,
2.1372196399999983
],
[
2.4678486689427106,
1.7450325287515844,
4.274439279999999
]
] | [
[
3.7017730034140657,
0,
2.1372196399999996
],
[
1.2339243344713562,
3.490065057503171,
2.1372196399999996
],
[
0,
0,
4.27443928
]
] | [
22,
26,
26,
50
] | [
1,
1,
1
] | -0.269571 | 0.0473 | 0 | 225 | 225 | [
"Ti",
"Fe",
"Sn"
] |
mp-1277100 | mp-1277100 | LiV2CrO6 | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08609548
_cell_length_b 5.07526358
_cell_length_c 5.44419078
_cell_angle_alpha 117.71560475
_cell_angle_beta 61.50832364
_cell_angle_gamma 121.19850008
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li1 V2 Cr1 O6'
_cell_volume 101.11091549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71798300 0.28297800 0.85420600 1
V V1 1 0.00588200 0.00748700 0.01009300 1
V V2 1 0.50510900 0.50381700 0.49200300 1
Cr Cr3 1 0.19623300 0.79898000 0.40755300 1
O O4 1 0.27637700 0.10663000 0.21773700 1
O O5 1 0.90417700 0.38362500 0.21141500 1
O O6 1 0.61957500 0.73803400 0.21155400 1
O O7 1 0.36696500 0.20877100 0.70740400 1
O O8 1 0.13243500 0.61743800 0.69696600 1
O O9 1 0.77446500 0.85304000 0.69266500 1
| # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98837411
_cell_length_b 5.07526358
_cell_length_c 5.39350627
_cell_angle_alpha 91.09020279
_cell_angle_beta 116.81891894
_cell_angle_gamma 119.29235975
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li1 V2 Cr1 O6'
_cell_volume 101.11091547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42781100 0.71078900 0.14579400 1.0
V V1 1 0.98402500 0.99151200 0.98990700 1.0
V V2 1 0.00288800 0.50670500 0.50799700 1.0
Cr Cr3 1 0.39621400 0.19519400 0.59244700 1.0
O O4 1 0.50588600 0.61251600 0.78226300 1.0
O O5 1 0.88440800 0.26803300 0.78858500 1.0
O O6 1 0.16887100 0.90690500 0.78844600 1.0
O O7 1 0.92563100 0.13440200 0.29259600 1.0
O O8 1 0.17059900 0.78803700 0.30303400 1.0
O O9 1 0.53287000 0.38591000 0.30733500 1.0
| [
[
-0.10789638618587069,
2.993167506661886,
-0.24513432074443978
],
[
1.5734620252755445,
4.175305893683413,
3.0286624903209383
],
[
-1.4217573550551275,
2.133759725408118,
2.6844555614653633
],
[
1.2112238936479043,
0.8219715531548185,
2.284792270380076
... | [
[
4.451809078037324,
0,
-2.250615949284059
],
[
-2.8312611473589158,
4.211049279971815,
-0.0965644012001588
],
[
0,
0,
5.393506271172905
]
] | [
3,
23,
23,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413507 | 1.0462 | 0.052717 | 1 | 1 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1072 | mp-1072 | Nb5Ga13 | # generated using pymatgen
data_Nb5Ga13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.48964559
_cell_length_b 20.48964559
_cell_length_c 3.79071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 169.34256596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ga13
_chemical_formula_sum 'Nb5 Ga13'
_cell_volume 294.31551560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10797900 0.89202100 0.50000000 1
Nb Nb1 1 0.89202100 0.10797900 0.50000000 1
Nb Nb2 1 0.28391500 0.71608500 0.00000000 1
Nb Nb3 1 0.71608500 0.28391500 0.00000000 1
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1
Ga Ga5 1 0.44514200 0.55485800 0.50000000 1
Ga Ga6 1 0.55485800 0.44514200 0.50000000 1
Ga Ga7 1 0.33565600 0.66434400 0.50000000 1
Ga Ga8 1 0.66434400 0.33565600 0.50000000 1
Ga Ga9 1 0.22817900 0.77182100 0.50000000 1
Ga Ga10 1 0.00000000 0.00000000 0.50000000 1
Ga Ga11 1 0.94538900 0.05461100 0.00000000 1
Ga Ga12 1 0.05461100 0.94538900 0.00000000 1
Ga Ga13 1 0.83504500 0.16495500 0.00000000 1
Ga Ga14 1 0.16495500 0.83504500 0.00000000 1
Ga Ga15 1 0.61189300 0.38810700 0.00000000 1
Ga Ga16 1 0.38810700 0.61189300 0.00000000 1
Ga Ga17 1 0.77182100 0.22817900 0.50000000 1
| # generated using pymatgen
data_Nb5Ga13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80573200
_cell_length_b 40.80219001
_cell_length_c 3.79071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ga13
_chemical_formula_sum 'Nb10 Ga26'
_cell_volume 588.63103156
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.39202100 0.50000000 1.0
Nb Nb1 1 0.00000000 0.10797900 0.50000000 1.0
Nb Nb2 1 0.50000000 0.21608500 0.00000000 1.0
Nb Nb3 1 0.00000000 0.28391500 0.00000000 1.0
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.89202100 0.50000000 1.0
Nb Nb6 1 0.50000000 0.60797900 0.50000000 1.0
Nb Nb7 1 0.00000000 0.71608500 0.00000000 1.0
Nb Nb8 1 0.50000000 0.78391500 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga10 1 0.50000000 0.05485800 0.50000000 1.0
Ga Ga11 1 0.00000000 0.44514200 0.50000000 1.0
Ga Ga12 1 0.50000000 0.16434400 0.50000000 1.0
Ga Ga13 1 0.00000000 0.33565600 0.50000000 1.0
Ga Ga14 1 0.50000000 0.27182100 0.50000000 1.0
Ga Ga15 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga16 1 0.00000000 0.05461100 0.00000000 1.0
Ga Ga17 1 0.50000000 0.44538900 0.00000000 1.0
Ga Ga18 1 0.00000000 0.16495500 0.00000000 1.0
Ga Ga19 1 0.50000000 0.33504500 0.00000000 1.0
Ga Ga20 1 0.00000000 0.38810700 0.00000000 1.0
Ga Ga21 1 0.50000000 0.11189300 0.00000000 1.0
Ga Ga22 1 0.00000000 0.22817900 0.50000000 1.0
Ga Ga23 1 0.00000000 0.55485800 0.50000000 1.0
Ga Ga24 1 0.50000000 0.94514200 0.50000000 1.0
Ga Ga25 1 0.00000000 0.66434400 0.50000000 1.0
Ga Ga26 1 0.50000000 0.83565600 0.50000000 1.0
Ga Ga27 1 0.00000000 0.77182100 0.50000000 1.0
Ga Ga28 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga29 1 0.50000000 0.55461100 0.00000000 1.0
Ga Ga30 1 0.00000000 0.94538900 0.00000000 1.0
Ga Ga31 1 0.50000000 0.66495500 0.00000000 1.0
Ga Ga32 1 0.00000000 0.83504500 0.00000000 1.0
Ga Ga33 1 0.50000000 0.88810700 0.00000000 1.0
Ga Ga34 1 0.00000000 0.61189300 0.00000000 1.0
Ga Ga35 1 0.50000000 0.72817900 0.50000000 1.0
| [
[
1.8953590000000013,
3.3801215091846335,
15.749469517839604
],
[
1.8953590000000002,
0.409163170418911,
4.386739112901392
],
[
1.0388629429028785e-15,
2.713449919793905,
8.601919229659316
],
[
4.1189072866247834e-16,
1.0758347598096407,
11.534289401081681... | [
[
3.790718,
0,
2.3211453325851285e-16
],
[
1.4507536715653567e-15,
3.7892846796035453,
-0.3534369592590016
],
[
0,
0,
20.48964559
]
] | [
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.242351 | 0 | 0.07046 | 65 | 65 | [
"Ga",
"Nb"
] |
mp-768175 | mp-768175 | Dy2SO2 | # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79922803
_cell_length_b 3.79922803
_cell_length_c 13.37774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2SO2
_chemical_formula_sum 'Dy4 S2 O4'
_cell_volume 167.22619075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.89204100 1
Dy Dy1 1 0.33333300 0.66666700 0.60795900 1
Dy Dy2 1 0.66666700 0.33333300 0.39204100 1
Dy Dy3 1 0.66666700 0.33333300 0.10795900 1
S S4 1 0.00000000 0.00000000 0.25000000 1
S S5 1 0.00000000 0.00000000 0.75000000 1
O O6 1 0.33333300 0.66666700 0.06488300 1
O O7 1 0.33333300 0.66666700 0.43511700 1
O O8 1 0.66666700 0.33333300 0.93511700 1
O O9 1 0.66666700 0.33333300 0.56488300 1
| # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79922803
_cell_length_b 3.79922803
_cell_length_c 13.37774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2SO2
_chemical_formula_sum 'Dy4 S2 O4'
_cell_volume 167.22619150
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.89204100 1.0
Dy Dy1 1 0.33333333 0.66666667 0.60795900 1.0
Dy Dy2 1 0.66666667 0.33333333 0.39204100 1.0
Dy Dy3 1 0.66666667 0.33333333 0.10795900 1.0
S S4 1 0.00000000 0.00000000 0.25000000 1.0
S S5 1 0.00000000 0.00000000 0.75000000 1.0
O O6 1 0.33333333 0.66666667 0.06488300 1.0
O O7 1 0.33333333 0.66666667 0.43511700 1.0
O O8 1 0.66666667 0.33333333 0.93511700 1.0
O O9 1 0.66666667 0.33333333 0.56488300 1.0
| [
[
1.8996139989209124,
1.0967426660110573,
1.4442480804140028
],
[
1.8996139989209124,
1.0967426660110573,
5.244624919586002
],
[
-6.587037581252241e-16,
2.193485332022115,
8.133121080414002
],
[
-6.587037581252241e-16,
2.193485332022115,
11.933497919586001... | [
[
3.7992279978418253,
0,
1.0762337001403059e-15
],
[
-1.8996139989209135,
3.2902279980331723,
2.326356223085202e-16
],
[
0,
0,
13.377746
]
] | [
66,
66,
66,
66,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.578747 | 2.9753 | 0.010442 | 194 | 194 | [
"Dy",
"O",
"S"
] |
mp-1215176 | mp-1215176 | ZrUS2 | # generated using pymatgen
data_ZrUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44047094
_cell_length_b 6.44047094
_cell_length_c 6.44047108
_cell_angle_alpha 34.11803471
_cell_angle_beta 34.11803471
_cell_angle_gamma 34.11804250
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUS2
_chemical_formula_sum 'Zr1 U1 S2'
_cell_volume 74.93240470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.24757500 0.24757500 0.24757500 1
S S3 1 0.75242500 0.75242500 0.75242500 1
| # generated using pymatgen
data_ZrUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77870960
_cell_length_b 3.77870960
_cell_length_c 18.17913812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUS2
_chemical_formula_sum 'Zr3 U3 S6'
_cell_volume 224.79723036
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr1 1 1.00000000 1.00000000 0.50000000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.83333333 1.0
U U3 1 0.00000000 0.00000000 0.00000000 1.0
U U4 1 0.66666667 0.33333333 0.33333333 1.0
U U5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.00000000 0.00000000 0.24757500 1.0
S S7 1 0.66666667 0.33333333 0.08575833 1.0
S S8 1 0.66666667 0.33333333 0.58090833 1.0
S S9 1 0.33333333 0.66666667 0.41909167 1.0
S S10 1 0.33333333 0.66666667 0.91424167 1.0
S S11 1 0.00000000 0.00000000 0.75242500 1.0
| [
[
2.62430424213924,
1.6103462891729297,
4.328744909621746
],
[
0,
0,
0
],
[
1.2994242454952447,
0.7973629650839759,
2.2058506114752077
],
[
3.949184238783236,
2.423329613261883,
6.4516392077682845
]
] | [
[
3.612457646539915,
0,
1.1085093696217474
],
[
1.636150837738565,
3.2206925783458584,
1.1085093696217474
],
[
0,
0,
6.44047108
]
] | [
40,
92,
16,
16
] | [
1,
1,
1
] | -1.663893 | 0 | 0 | 166 | 166 | [
"S",
"U",
"Zr"
] |
mp-775767 | mp-775767 | AgAsO3 | # generated using pymatgen
data_AgAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77896083
_cell_length_b 7.77896083
_cell_length_c 5.15800273
_cell_angle_alpha 81.14945767
_cell_angle_beta 81.14945767
_cell_angle_gamma 88.23298173
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsO3
_chemical_formula_sum 'Ag4 As4 O12'
_cell_volume 304.72545222
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.22633900 0.77366100 0.75000000 1
Ag Ag1 1 0.59615900 0.40384100 0.75000000 1
Ag Ag2 1 0.40384100 0.59615900 0.25000000 1
Ag Ag3 1 0.77366100 0.22633900 0.25000000 1
As As4 1 0.70068600 0.87800700 0.77057900 1
As As5 1 0.87800700 0.70068600 0.27057900 1
As As6 1 0.12199300 0.29931400 0.72942100 1
As As7 1 0.29931400 0.12199300 0.22942100 1
O O8 1 0.88912400 0.80409600 0.55857400 1
O O9 1 0.80409600 0.88912400 0.05857400 1
O O10 1 0.54561800 0.72410000 0.82689900 1
O O11 1 0.91521800 0.34856200 0.84243600 1
O O12 1 0.72410000 0.54561800 0.32689900 1
O O13 1 0.34856200 0.91521800 0.34243600 1
O O14 1 0.65143800 0.08478200 0.65756400 1
O O15 1 0.27590000 0.45438200 0.67310100 1
O O16 1 0.08478200 0.65143800 0.15756400 1
O O17 1 0.45438200 0.27590000 0.17310100 1
O O18 1 0.19590400 0.11087600 0.94142600 1
O O19 1 0.11087600 0.19590400 0.44142600 1
| # generated using pymatgen
data_AgAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16943601
_cell_length_b 10.83017201
_cell_length_c 5.15800273
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.37495228
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsO3
_chemical_formula_sum 'Ag8 As8 O24'
_cell_volume 609.45090551
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.77366100 0.75000000 1.0
Ag Ag1 1 0.00000000 0.40384100 0.75000000 1.0
Ag Ag2 1 0.00000000 0.59615900 0.25000000 1.0
Ag Ag3 1 0.00000000 0.22633900 0.25000000 1.0
Ag Ag4 1 0.50000000 0.27366100 0.75000000 1.0
Ag Ag5 1 0.50000000 0.90384100 0.75000000 1.0
Ag Ag6 1 0.50000000 0.09615900 0.25000000 1.0
Ag Ag7 1 0.50000000 0.72633900 0.25000000 1.0
As As8 1 0.71065350 0.58866050 0.77057900 1.0
As As9 1 0.71065350 0.41133950 0.27057900 1.0
As As10 1 0.28934650 0.58866050 0.72942100 1.0
As As11 1 0.28934650 0.41133950 0.22942100 1.0
As As12 1 0.21065350 0.08866050 0.77057900 1.0
As As13 1 0.21065350 0.91133950 0.27057900 1.0
As As14 1 0.78934650 0.08866050 0.72942100 1.0
As As15 1 0.78934650 0.91133950 0.22942100 1.0
O O16 1 0.65339000 0.45748600 0.55857400 1.0
O O17 1 0.65339000 0.54251400 0.05857400 1.0
O O18 1 0.86514100 0.58924100 0.82689900 1.0
O O19 1 0.86811000 0.21667200 0.84243600 1.0
O O20 1 0.86514100 0.41075900 0.32689900 1.0
O O21 1 0.86811000 0.78332800 0.34243600 1.0
O O22 1 0.13189000 0.21667200 0.65756400 1.0
O O23 1 0.13485900 0.58924100 0.67310100 1.0
O O24 1 0.13189000 0.78332800 0.15756400 1.0
O O25 1 0.13485900 0.41075900 0.17310100 1.0
O O26 1 0.34661000 0.45748600 0.94142600 1.0
O O27 1 0.34661000 0.54251400 0.44142600 1.0
O O28 1 0.15339000 0.95748600 0.55857400 1.0
O O29 1 0.15339000 0.04251400 0.05857400 1.0
O O30 1 0.36514100 0.08924100 0.82689900 1.0
O O31 1 0.36811000 0.71667200 0.84243600 1.0
O O32 1 0.36514100 0.91075900 0.32689900 1.0
O O33 1 0.36811000 0.28332800 0.34243600 1.0
O O34 1 0.63189000 0.71667200 0.65756400 1.0
O O35 1 0.63485900 0.08924100 0.67310100 1.0
O O36 1 0.63189000 0.28332800 0.15756400 1.0
O O37 1 0.63485900 0.91075900 0.17310100 1.0
O O38 1 0.84661000 0.95748600 0.94142600 1.0
O O39 1 0.84661000 0.04251400 0.44142600 1.0
| [
[
1.539851462759801,
1.7396710231001684,
6.270969332279485
],
[
1.9739920764357135,
4.582155693275898,
3.4828617831790347
],
[
4.296518647895208,
3.103974505674211,
5.329563923045978
],
[
4.7306592615711205,
5.94645917584994,
2.5414563739455276
],
[
... | [
[
5.096586616181248,
0,
0.7935975217007858
],
[
1.173924108149674,
7.686130198950109,
0.23986735452422658
],
[
0,
0,
7.77896083
]
] | [
47,
47,
47,
47,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.236721 | 0.5657 | 0.037268 | 15 | 15 | [
"Ag",
"As",
"O"
] |
mp-1080572 | mp-1080572 | NdCoGe2 | # generated using pymatgen
data_NdCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58940867
_cell_length_b 8.58940867
_cell_length_c 4.23531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.28011575
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe2
_chemical_formula_sum 'Nd2 Co2 Ge4'
_cell_volume 150.15204353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89250500 0.10749500 0.75000000 1
Nd Nd1 1 0.10749500 0.89250500 0.25000000 1
Co Co2 1 0.68321900 0.31678100 0.75000000 1
Co Co3 1 0.31678100 0.68321900 0.25000000 1
Ge Ge4 1 0.54578800 0.45421200 0.75000000 1
Ge Ge5 1 0.45421200 0.54578800 0.25000000 1
Ge Ge6 1 0.25025700 0.74974300 0.75000000 1
Ge Ge7 1 0.74974300 0.25025700 0.25000000 1
| # generated using pymatgen
data_NdCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26056400
_cell_length_b 16.64209601
_cell_length_c 4.23531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe2
_chemical_formula_sum 'Nd4 Co4 Ge8'
_cell_volume 300.30408744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.10749500 0.25000000 1.0
Nd Nd1 1 0.50000000 0.39250500 0.75000000 1.0
Nd Nd2 1 0.50000000 0.60749500 0.25000000 1.0
Nd Nd3 1 0.00000000 0.89250500 0.75000000 1.0
Co Co4 1 0.00000000 0.31678100 0.25000000 1.0
Co Co5 1 0.50000000 0.18321900 0.75000000 1.0
Co Co6 1 0.50000000 0.81678100 0.25000000 1.0
Co Co7 1 0.00000000 0.68321900 0.75000000 1.0
Ge Ge8 1 0.00000000 0.45421200 0.25000000 1.0
Ge Ge9 1 0.50000000 0.04578800 0.75000000 1.0
Ge Ge10 1 0.50000000 0.24974300 0.25000000 1.0
Ge Ge11 1 0.00000000 0.25025700 0.75000000 1.0
Ge Ge12 1 0.50000000 0.95421200 0.25000000 1.0
Ge Ge13 1 0.00000000 0.54578800 0.75000000 1.0
Ge Ge14 1 0.00000000 0.74974300 0.25000000 1.0
Ge Ge15 1 0.50000000 0.75025700 0.75000000 1.0
| [
[
1.05882975,
0.4436802725486989,
1.733049823426644
],
[
3.17648925,
3.683770051175185,
5.799685080010671
],
[
1.0588297500000001,
1.3074978409995754,
5.107188763337045
],
[
3.17648925,
2.819952482724308,
2.425546140100269
],
[
1.0588297500000001,
... | [
[
4.235319,
0,
2.593384928358984e-16
],
[
6.637446350995542e-16,
4.127450323723884,
-1.0566737665626853
],
[
0,
0,
8.58940867
]
] | [
60,
60,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.658994 | 0 | 0 | 63 | 63 | [
"Co",
"Ge",
"Nd"
] |
mp-536 | mp-536 | ThZn4 | # generated using pymatgen
data_ThZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97993243
_cell_length_b 5.97993243
_cell_length_c 5.97993243
_cell_angle_alpha 137.88706752
_cell_angle_beta 137.88706752
_cell_angle_gamma 61.07600394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThZn4
_chemical_formula_sum 'Th1 Zn4'
_cell_volume 95.10085948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.61794200 0.61794200 0.00000000 1
Zn Zn2 1 0.75000000 0.25000000 0.50000000 1
Zn Zn3 1 0.25000000 0.75000000 0.50000000 1
Zn Zn4 1 0.38205800 0.38205800 0.00000000 1
| # generated using pymatgen
data_ThZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29703400
_cell_length_b 4.29703400
_cell_length_c 10.30094001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThZn4
_chemical_formula_sum 'Th2 Zn8'
_cell_volume 190.20171936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.88205800 1.0
Zn Zn3 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.61794200 1.0
Zn Zn6 1 0.00000000 0.00000000 0.38205800 1.0
Zn Zn7 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn8 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn9 1 0.50000000 0.50000000 0.11794200 1.0
| [
[
0,
0,
0
],
[
2.1107192746614953,
2.4506421032479238,
-0.49747639800787646
],
[
2.8589846143675763,
0.9914531231280297,
1.4460941532004183
],
[
0.5567393122493154,
2.9743593693840893,
1.4460941530371643
],
[
1.3050046519553964,
1.5151703892641... | [
[
4.010107265426707,
0,
-1.5438720617179558
],
[
-0.5943833388098148,
3.9658124925121188,
-1.543872062044463
],
[
0,
0,
5.979932430000001
]
] | [
90,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.287146 | 0 | 0 | 139 | 139 | [
"Th",
"Zn"
] |
mp-1206818 | mp-1206818 | Dy2MgPd2 | # generated using pymatgen
data_Dy2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89633600
_cell_length_b 7.57723200
_cell_length_c 7.57723200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgPd2
_chemical_formula_sum 'Dy4 Mg2 Pd4'
_cell_volume 223.70596812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16971300 0.66971300 1
Dy Dy1 1 0.50000000 0.83028700 0.33028700 1
Dy Dy2 1 0.50000000 0.33028700 0.16971300 1
Dy Dy3 1 0.50000000 0.66971300 0.83028700 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Pd Pd6 1 0.00000000 0.63173500 0.13173500 1
Pd Pd7 1 0.00000000 0.36826500 0.86826500 1
Pd Pd8 1 0.00000000 0.86826500 0.63173500 1
Pd Pd9 1 0.00000000 0.13173500 0.36826500 1
| # generated using pymatgen
data_Dy2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57723200
_cell_length_b 7.57723200
_cell_length_c 3.89633600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgPd2
_chemical_formula_sum 'Dy4 Mg2 Pd4'
_cell_volume 223.70596812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66971300 0.16971300 0.50000000 1.0
Dy Dy1 1 0.33028700 0.83028700 0.50000000 1.0
Dy Dy2 1 0.16971300 0.33028700 0.50000000 1.0
Dy Dy3 1 0.83028700 0.66971300 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.13173500 0.63173500 0.00000000 1.0
Pd Pd7 1 0.86826500 0.36826500 0.00000000 1.0
Pd Pd8 1 0.63173500 0.86826500 0.00000000 1.0
Pd Pd9 1 0.36826500 0.13173500 0.00000000 1.0
| [
[
1.948168,
1.285954774416,
5.074570774416
],
[
1.9481679999999995,
6.291277225584,
2.5026612255840006
],
[
1.9481679999999997,
2.502661225584,
1.2859547744160003
],
[
1.9481679999999997,
5.074570774416,
6.291277225584
],
[
0,
0,
0
],
[... | [
[
3.896336,
0,
2.3858177054013005e-16
],
[
-4.639716457598448e-16,
7.577232,
4.639716457598448e-16
],
[
0,
0,
7.577232
]
] | [
66,
66,
66,
66,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.780603 | 0 | 0 | 127 | 127 | [
"Dy",
"Mg",
"Pd"
] |
mp-1068157 | mp-1068157 | Sr2CdPt2 | # generated using pymatgen
data_Sr2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98480563
_cell_length_b 5.98480563
_cell_length_c 5.98480563
_cell_angle_alpha 134.86444741
_cell_angle_beta 119.97114133
_cell_angle_gamma 78.17075613
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdPt2
_chemical_formula_sum 'Sr2 Cd1 Pt2'
_cell_volume 127.76889119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29996200 0.79996200 0.50000000 1
Sr Sr1 1 0.70003800 0.20003800 0.50000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.72695600 0.50000000 0.22695600 1
Pt Pt4 1 0.27304400 0.50000000 0.77304400 1
| # generated using pymatgen
data_Sr2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59365000
_cell_length_b 5.98741600
_cell_length_c 9.29090001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdPt2
_chemical_formula_sum 'Sr4 Cd2 Pt4'
_cell_volume 255.53778295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.70003800 1.0
Sr Sr1 1 0.50000000 0.00000000 0.29996200 1.0
Sr Sr2 1 0.00000000 0.50000000 0.20003800 1.0
Sr Sr3 1 0.00000000 0.50000000 0.79996200 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.77304400 0.50000000 1.0
Pt Pt7 1 0.00000000 0.22695600 0.50000000 1.0
Pt Pt8 1 0.50000000 0.27304400 0.00000000 1.0
Pt Pt9 1 0.50000000 0.72695600 0.00000000 1.0
| [
[
4.264713182556478,
3.5231943084193964,
7.692838537288253
],
[
1.2219116704408355,
1.5096672054118474,
3.0446917678039527
],
[
0,
0,
0
],
[
3.025810931330863,
3.658668874648706,
4.689028810032207
],
[
2.4608139216664497,
1.3741926391825379,
... | [
[
4.241896778691251,
0,
1.7629328046526855
],
[
1.244728074306062,
5.032861513831244,
2.989791871102452
],
[
0,
0,
5.984805629337068
]
] | [
38,
38,
48,
78,
78
] | [
1,
1,
1
] | -0.737147 | 0 | 0 | 71 | 71 | [
"Cd",
"Pt",
"Sr"
] |
mp-383 | mp-383 | Rb2Te | # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14223428
_cell_length_b 6.14223428
_cell_length_c 8.14847100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb4 Te2'
_cell_volume 266.23153579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Rb Rb2 1 0.33333300 0.66666700 0.25000000 1
Rb Rb3 1 0.66666700 0.33333300 0.75000000 1
Te Te4 1 0.66666700 0.33333300 0.25000000 1
Te Te5 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14223428
_cell_length_b 6.14223428
_cell_length_c 8.14847100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb4 Te2'
_cell_volume 266.23154405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.33333333 0.66666667 0.25000000 1.0
Rb Rb3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.66666667 0.33333333 0.25000000 1.0
Te Te5 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.0742355
],
[
3.0711170012044393,
1.7731103342030905,
6.111353250000001
],
[
-6.71397530253725e-16,
3.546220668406182,
2.037117750000002
],
[
-6.71397530253725e-16,
3.546220668406182,
6.111353250000001
],
[
3.0... | [
[
6.1422340024088795,
0,
1.739953282955177e-15
],
[
-3.071117001204441,
5.319331002609272,
3.761033775307574e-16
],
[
0,
0,
8.148471
]
] | [
37,
37,
37,
37,
52,
52
] | [
1,
1,
1
] | -1.080831 | 1.3725 | 0.056944 | 194 | 194 | [
"Rb",
"Te"
] |
mp-4559 | mp-4559 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43165445
_cell_length_b 4.43165445
_cell_length_c 4.43165412
_cell_angle_alpha 74.96485496
_cell_angle_beta 74.96485496
_cell_angle_gamma 74.96485964
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba1 C1 O3'
_cell_volume 79.43798014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97917000 0.97917000 0.97917000 1
C C1 1 0.53121200 0.53121200 0.53121200 1
O O2 1 0.81247500 0.39457100 0.39457100 1
O O3 1 0.39457100 0.81247500 0.39457100 1
O O4 1 0.39457100 0.39457100 0.81247500 1
| # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39348376
_cell_length_b 5.39348376
_cell_length_c 9.45975915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba3 C3 O9'
_cell_volume 238.31394806
_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 0.33333333 0.66666667 0.64583667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.97917000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.31250333 1.0
C C3 1 0.33333333 0.66666667 0.19787867 1.0
C C4 1 0.00000000 0.00000000 0.53121200 1.0
C C5 1 0.66666667 0.33333333 0.86454533 1.0
O O6 1 0.61193600 0.80596800 0.20053900 1.0
O O7 1 0.19403200 0.80596800 0.20053900 1.0
O O8 1 0.19403200 0.38806400 0.20053900 1.0
O O9 1 0.27860267 0.13930133 0.53387233 1.0
O O10 1 0.86069867 0.13930133 0.53387233 1.0
O O11 1 0.86069867 0.72139733 0.53387233 1.0
O O12 1 0.94526933 0.47263467 0.86720567 1.0
O O13 1 0.52736533 0.47263467 0.86720567 1.0
O O14 1 0.52736533 0.05473067 0.86720567 1.0
| [
[
0.10751447738748152,
0.0872395478970559,
0.14020461171983245
],
[
2.4196589930639862,
1.9633630907136246,
3.155364355204827
],
[
2.7565203644324825,
0.7853862803358288,
3.594649359461586
],
[
1.3363281666435265,
2.5356386098783648,
3.594649359461586
],... | [
[
4.279945117307947,
0,
1.149622093140467
],
[
0.8815756406124476,
4.188168406003618,
1.149622093140467
],
[
0,
0,
4.43165412
]
] | [
56,
6,
8,
8,
8
] | [
1,
1,
1
] | -2.661776 | 4.4395 | 0.021845 | 160 | 160 | [
"Ba",
"C",
"O"
] |
mp-614 | mp-614 | NaO2 | # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52287400
_cell_length_b 5.52287400
_cell_length_c 5.52287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaO2
_chemical_formula_sum 'Na4 O8'
_cell_volume 168.45946060
_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 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.50000000 0.00000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.42922500 0.07077500 0.92922500 1
O O5 1 0.07077500 0.92922500 0.42922500 1
O O6 1 0.92922500 0.42922500 0.07077500 1
O O7 1 0.57077500 0.57077500 0.57077500 1
O O8 1 0.42922500 0.42922500 0.42922500 1
O O9 1 0.07077500 0.57077500 0.92922500 1
O O10 1 0.92922500 0.07077500 0.57077500 1
O O11 1 0.57077500 0.92922500 0.07077500 1
| # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52287400
_cell_length_b 5.52287400
_cell_length_c 5.52287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaO2
_chemical_formula_sum 'Na4 O8'
_cell_volume 168.45946060
_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 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.42922500 0.07077500 0.92922500 1.0
O O5 1 0.07077500 0.92922500 0.42922500 1.0
O O6 1 0.92922500 0.42922500 0.07077500 1.0
O O7 1 0.57077500 0.57077500 0.57077500 1.0
O O8 1 0.42922500 0.42922500 0.42922500 1.0
O O9 1 0.07077500 0.57077500 0.92922500 1.0
O O10 1 0.92922500 0.07077500 0.57077500 1.0
O O11 1 0.57077500 0.92922500 0.07077500 1.0
| [
[
-1.6908924915485346e-16,
2.761437,
2.761437
],
[
2.761437,
2.761437,
3.3817849830970693e-16
],
[
2.761437,
0,
2.761437
],
[
0,
0,
0
],
[
2.37055559265,
0.39088140735,
5.13199259265
],
[
0.39088140734999965,
5.13199259265,
... | [
[
5.522874,
0,
3.3817849830970693e-16
],
[
-3.3817849830970693e-16,
5.522874,
3.3817849830970693e-16
],
[
0,
0,
5.522874
]
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.892922 | 0 | 0.021137 | 205 | 205 | [
"Na",
"O"
] |
mp-1183931 | mp-1183931 | CsRbAu2 | # generated using pymatgen
data_CsRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07314781
_cell_length_b 6.07314781
_cell_length_c 6.07314781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbAu2
_chemical_formula_sum 'Cs1 Rb1 Au2'
_cell_volume 158.38956133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 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_CsRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58872800
_cell_length_b 8.58872800
_cell_length_c 8.58872800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbAu2
_chemical_formula_sum 'Cs4 Rb4 Au8'
_cell_volume 633.55824513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb5 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb6 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb7 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
| [
[
3.5063335229318864,
2.479352211166854,
6.073147810000003
],
[
0,
0,
0
],
[
1.7531667614659412,
1.239676105583428,
3.036573905000002
],
[
5.259500284397829,
3.71902831675028,
9.109721715000001
]
] | [
[
5.259500284397829,
0,
3.036573905000001
],
[
1.753166761465943,
4.958704422333706,
3.0365739050000005
],
[
0,
0,
6.073147809999999
]
] | [
55,
37,
79,
79
] | [
1,
1,
1
] | -0.283079 | 1.0222 | 0.007464 | 225 | 225 | [
"Au",
"Cs",
"Rb"
] |
mp-1114654 | mp-1114654 | KRb2AsBr6 | # generated using pymatgen
data_KRb2AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20349791
_cell_length_b 8.20349791
_cell_length_c 8.20349791
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2AsBr6
_chemical_formula_sum 'K1 Rb2 As1 Br6'
_cell_volume 390.37519768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77043500 0.22956500 0.22956500 1
Br Br5 1 0.22956500 0.22956500 0.77043500 1
Br Br6 1 0.22956500 0.77043500 0.77043500 1
Br Br7 1 0.22956500 0.77043500 0.22956500 1
Br Br8 1 0.77043500 0.22956500 0.77043500 1
Br Br9 1 0.77043500 0.77043500 0.22956500 1
| # generated using pymatgen
data_KRb2AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60149800
_cell_length_b 11.60149800
_cell_length_c 11.60149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2AsBr6
_chemical_formula_sum 'K4 Rb8 As4 Br24'
_cell_volume 1561.50079204
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22956500 0.00000000 1.0
Br Br17 1 0.72956500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77043500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72956500 1.0
Br Br20 1 0.00000000 0.50000000 0.27043500 1.0
Br Br21 1 0.77043500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72956500 0.50000000 1.0
Br Br23 1 0.72956500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27043500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22956500 1.0
Br Br26 1 0.00000000 0.00000000 0.77043500 1.0
Br Br27 1 0.77043500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22956500 0.50000000 1.0
Br Br29 1 0.22956500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77043500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22956500 1.0
Br Br32 1 0.50000000 0.50000000 0.77043500 1.0
Br Br33 1 0.27043500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72956500 0.00000000 1.0
Br Br35 1 0.22956500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27043500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72956500 1.0
Br Br38 1 0.50000000 0.00000000 0.27043500 1.0
Br Br39 1 0.27043500 0.50000000 0.00000000 1.0
| [
[
4.736291726635032,
3.3490639975813736,
8.20349791
],
[
2.368145863317516,
1.6745319987906868,
4.101748955000001
],
[
7.104437589952547,
5.023595996372059,
12.305246864999997
],
[
0,
0,
0
],
[
3.4554326735424863,
5.16047224195321,
5.984984... | [
[
7.104437589952549,
0,
4.101748954999999
],
[
2.368145863317514,
6.698127995162745,
4.101748955
],
[
0,
0,
8.203497909999998
]
] | [
19,
37,
37,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.534221 | 3.042 | 0.028182 | 225 | 225 | [
"As",
"Br",
"K",
"Rb"
] |
mp-20687 | mp-20687 | Sr2LuRuO6 | # generated using pymatgen
data_Sr2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79173100
_cell_length_b 5.77834300
_cell_length_c 9.98444349
_cell_angle_alpha 54.88412888
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuRuO6
_chemical_formula_sum 'Sr4 Lu2 Ru2 O12'
_cell_volume 273.32778036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02733000 0.24313400 0.75105000 1
Sr Sr1 1 0.52733000 0.75686600 0.74895000 1
Sr Sr2 1 0.47267000 0.24313400 0.25105000 1
Sr Sr3 1 0.97267000 0.75686600 0.24895000 1
Lu Lu4 1 0.50000000 0.50000000 0.50000000 1
Lu Lu5 1 0.00000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.01306500 0.30367500 0.26231300 1
O O9 1 0.51306500 0.69632500 0.23768700 1
O O10 1 0.98693500 0.69632500 0.73768700 1
O O11 1 0.48693500 0.30367500 0.76231300 1
O O12 1 0.72997800 0.82907600 0.46503700 1
O O13 1 0.22997800 0.17092400 0.03496300 1
O O14 1 0.27002200 0.17092400 0.53496300 1
O O15 1 0.77002200 0.82907600 0.96503700 1
O O16 1 0.29194700 0.76647400 0.96550600 1
O O17 1 0.79194700 0.23352600 0.53449400 1
O O18 1 0.70805300 0.23352600 0.03449400 1
O O19 1 0.20805300 0.76647400 0.46550600 1
| # generated using pymatgen
data_Sr2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77834300
_cell_length_b 5.79173100
_cell_length_c 9.98444349
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11587112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuRuO6
_chemical_formula_sum 'Sr4 Lu2 Ru2 O12'
_cell_volume 273.32778039
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75686600 0.97267000 0.75105000 1.0
Sr Sr1 1 0.24313400 0.47267000 0.74895000 1.0
Sr Sr2 1 0.75686600 0.52733000 0.25105000 1.0
Sr Sr3 1 0.24313400 0.02733000 0.24895000 1.0
Lu Lu4 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu5 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69632500 0.98693500 0.26231300 1.0
O O9 1 0.30367500 0.48693500 0.23768700 1.0
O O10 1 0.30367500 0.01306500 0.73768700 1.0
O O11 1 0.69632500 0.51306500 0.76231300 1.0
O O12 1 0.17092400 0.27002200 0.46503700 1.0
O O13 1 0.82907600 0.77002200 0.03496300 1.0
O O14 1 0.82907600 0.72997800 0.53496300 1.0
O O15 1 0.17092400 0.22997800 0.96503700 1.0
O O16 1 0.23352600 0.70805300 0.96550600 1.0
O O17 1 0.76647400 0.20805300 0.53449400 1.0
O O18 1 0.76647400 0.29194700 0.03449400 1.0
O O19 1 0.23352600 0.79194700 0.46550600 1.0
| [
[
5.7446834880342985,
0.15828800823,
2.0578373887532875
],
[
2.922751546176118,
3.0541535082300006,
2.0629047160593954
],
[
2.855538476630827,
2.73757749177,
6.1290926072741385
],
[
0.03360653477264381,
5.633442991770001,
6.134159934580248
],
[
5.7... | [
[
5.778290022806945,
0,
0.02474344314591555
],
[
-3.54641241533625e-16,
5.791731,
3.54641241533625e-16
],
[
0,
0,
8.16725388018762
]
] | [
38,
38,
38,
38,
71,
71,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.903673 | 0.1195 | 0 | 14 | 14 | [
"Lu",
"O",
"Ru",
"Sr"
] |
mp-675237 | mp-675237 | Na3GdI6 | # generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89485725
_cell_length_b 7.89485725
_cell_length_c 7.86606465
_cell_angle_alpha 80.26539007
_cell_angle_beta 80.26539007
_cell_angle_gamma 119.75564782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdI6
_chemical_formula_sum 'Na3 Gd1 I6'
_cell_volume 400.75180933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33284100 0.66715900 0.00000000 1
Na Na1 1 0.82852000 0.17148000 0.50000000 1
Na Na2 1 0.66708500 0.33291500 0.00000000 1
Gd Gd3 1 0.00016200 0.99983800 0.00000000 1
I I4 1 0.76314100 0.76468600 0.75992800 1
I I5 1 0.40109800 0.08238900 0.75635900 1
I I6 1 0.08135600 0.39952800 0.75525100 1
I I7 1 0.91761100 0.59890200 0.24364100 1
I I8 1 0.60047200 0.91864400 0.24474900 1
I I9 1 0.23531400 0.23685900 0.24007200 1
| # generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92399800
_cell_length_b 13.65742800
_cell_length_c 7.86606465
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.68969423
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdI6
_chemical_formula_sum 'Na6 Gd2 I12'
_cell_volume 801.50361862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16715900 0.00000000 1.0
Na Na1 1 0.50000000 0.67148000 0.50000000 1.0
Na Na2 1 0.50000000 0.83291500 0.00000000 1.0
Na Na3 1 0.00000000 0.66715900 0.00000000 1.0
Na Na4 1 0.00000000 0.17148000 0.50000000 1.0
Na Na5 1 0.00000000 0.33291500 0.00000000 1.0
Gd Gd6 1 0.50000000 0.49983800 0.00000000 1.0
Gd Gd7 1 0.00000000 0.99983800 0.00000000 1.0
I I8 1 0.23608650 0.00077250 0.75992800 1.0
I I9 1 0.75825650 0.84064550 0.75635900 1.0
I I10 1 0.75955800 0.15908600 0.75525100 1.0
I I11 1 0.24174350 0.84064550 0.24364100 1.0
I I12 1 0.24044200 0.15908600 0.24474900 1.0
I I13 1 0.76391350 0.00077250 0.24007200 1.0
I I14 1 0.73608650 0.50077250 0.75992800 1.0
I I15 1 0.25825650 0.34064550 0.75635900 1.0
I I16 1 0.25955800 0.65908600 0.75525100 1.0
I I17 1 0.74174350 0.34064550 0.24364100 1.0
I I18 1 0.74044200 0.65908600 0.24474900 1.0
I I19 1 0.26391350 0.50077250 0.24007200 1.0
| [
[
-1.352060239019379,
4.368191671540616,
0.013647043078253847
],
[
3.5288823154468725,
1.1227571056311687,
5.204132480137575
],
[
-0.6746834479833693,
2.1797450537742047,
3.9621019457361686
],
[
-2.0262654108850486,
6.546391526592354,
-3.916320371628766
... | [
[
7.752805212785147,
0,
-1.330031732926351
],
[
-2.0265937190675376,
6.547452213850996,
-3.9182340924262387
],
[
0,
0,
7.894857250000001
]
] | [
11,
11,
11,
64,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.563291 | 1.5855 | 0 | 5 | 5 | [
"Gd",
"I",
"Na"
] |
mp-1228900 | mp-1228900 | AlGeMo | # generated using pymatgen
data_AlGeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84955403
_cell_length_b 4.84955403
_cell_length_c 6.73153100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000046
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGeMo
_chemical_formula_sum 'Al3 Ge3 Mo3'
_cell_volume 137.10335584
_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
Al Al0 1 0.66358600 0.83179300 0.00000000 1
Al Al1 1 0.16820700 0.83179300 0.66666700 1
Al Al2 1 0.16820700 0.33641400 0.33333300 1
Ge Ge3 1 0.00424800 0.50212400 0.00000000 1
Ge Ge4 1 0.49787600 0.50212400 0.66666700 1
Ge Ge5 1 0.49787600 0.99575200 0.33333300 1
Mo Mo6 1 0.33586900 0.16793500 0.00000000 1
Mo Mo7 1 0.83206500 0.16793500 0.66666700 1
Mo Mo8 1 0.83206500 0.66413100 0.33333300 1
| # generated using pymatgen
data_AlGeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84955403
_cell_length_b 4.84955403
_cell_length_c 6.73153100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGeMo
_chemical_formula_sum 'Al3 Ge3 Mo3'
_cell_volume 137.10335627
_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
Al Al0 1 0.66358600 0.83179300 0.00000000 1.0
Al Al1 1 0.16820700 0.83179300 0.66666667 1.0
Al Al2 1 0.16820700 0.33641400 0.33333333 1.0
Ge Ge3 1 0.00424800 0.50212400 0.00000000 1.0
Ge Ge4 1 0.49787600 0.50212400 0.66666667 1.0
Ge Ge5 1 0.49787600 0.99575200 0.33333333 1.0
Mo Mo6 1 0.33586900 0.16793450 0.00000000 1.0
Mo Mo7 1 0.83206550 0.16793450 0.66666667 1.0
Mo Mo8 1 0.83206550 0.66413100 0.33333333 1.0
| [
[
1.2235933935787957,
0.7064419817104568,
5.121033891924785e-16
],
[
2.4247769981407736,
2.7869530333179666,
2.2438436666666686
],
[
3.6259606027027527,
0.7064419817104568,
4.487687333333335
],
[
3.6217148181790084,
2.0909980445883667,
1.5157751282502768e-... | [
[
4.849553996281549,
0,
1.3737668401088662e-15
],
[
-2.424776998140775,
4.19983699673888,
2.969495410065824e-16
],
[
0,
0,
6.731531
]
] | [
13,
13,
13,
32,
32,
32,
42,
42,
42
] | [
1,
1,
1
] | -0.276339 | 0 | 0 | 153 | 153 | [
"Al",
"Ge",
"Mo"
] |
mp-13453 | mp-13453 | BePd3 | # generated using pymatgen
data_BePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07933909
_cell_length_b 5.07933909
_cell_length_c 7.69467900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.14068522
_symmetry_Int_Tables_number 1
_chemical_formula_structural BePd3
_chemical_formula_sum 'Be2 Pd6'
_cell_volume 107.71276806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25294700 0.74705300 0.75000000 1
Be Be1 1 0.74705300 0.25294700 0.25000000 1
Pd Pd2 1 0.56726800 0.43273200 0.75000000 1
Pd Pd3 1 0.43273200 0.56726800 0.25000000 1
Pd Pd4 1 0.86362200 0.13637800 0.93889200 1
Pd Pd5 1 0.13637800 0.86362200 0.06110800 1
Pd Pd6 1 0.13637800 0.86362200 0.43889200 1
Pd Pd7 1 0.86362200 0.13637800 0.56110800 1
| # generated using pymatgen
data_BePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87326000
_cell_length_b 9.74387599
_cell_length_c 7.69467900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BePd3
_chemical_formula_sum 'Be4 Pd12'
_cell_volume 215.42553579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.50000000 0.24705300 0.25000000 1.0
Be Be1 1 0.00000000 0.25294700 0.75000000 1.0
Be Be2 1 0.00000000 0.74705300 0.25000000 1.0
Be Be3 1 0.50000000 0.75294700 0.75000000 1.0
Pd Pd4 1 0.00000000 0.43273200 0.25000000 1.0
Pd Pd5 1 0.50000000 0.06726800 0.75000000 1.0
Pd Pd6 1 0.00000000 0.13637800 0.43889200 1.0
Pd Pd7 1 0.50000000 0.36362200 0.56110800 1.0
Pd Pd8 1 0.50000000 0.36362200 0.93889200 1.0
Pd Pd9 1 0.00000000 0.13637800 0.06110800 1.0
Pd Pd10 1 0.50000000 0.93273200 0.25000000 1.0
Pd Pd11 1 0.00000000 0.56726800 0.75000000 1.0
Pd Pd12 1 0.50000000 0.63637800 0.43889200 1.0
Pd Pd13 1 0.00000000 0.86362200 0.56110800 1.0
Pd Pd14 1 0.00000000 0.86362200 0.93889200 1.0
Pd Pd15 1 0.50000000 0.63637800 0.06110800 1.0
| [
[
1.4366299989903721,
2.407253795468536,
1.92366975
],
[
-3.103810494354973e-16,
2.464684200565789,
5.7710092500000005
],
[
-1.16007128908128e-15,
4.216486945799851,
1.9236697499999997
],
[
1.4366299989903724,
0.6554510502344739,
5.7710092500000005
],
... | [
[
2.8732599979807447,
0,
8.139283140807932e-16
],
[
-1.4366299989903737,
4.871937996034324,
3.110198179176265e-16
],
[
0,
0,
7.694679
]
] | [
4,
4,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.38198 | 0 | 0 | 63 | 63 | [
"Be",
"Pd"
] |
mp-1211490 | mp-1211490 | KMoH8(NF3)2 | # generated using pymatgen
data_KMoH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59725394
_cell_length_b 6.59725394
_cell_length_c 6.59725394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMoH8(NF3)2
_chemical_formula_sum 'K1 Mo1 H8 N2 F6'
_cell_volume 203.03672807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.81396400 0.81396400 0.81396400 1
H H3 1 0.18603600 0.18603600 0.18603600 1
H H4 1 0.55810700 0.81396400 0.81396400 1
H H5 1 0.81396400 0.55810700 0.81396400 1
H H6 1 0.44189300 0.18603600 0.18603600 1
H H7 1 0.18603600 0.44189300 0.18603600 1
H H8 1 0.81396400 0.81396400 0.55810700 1
H H9 1 0.18603600 0.18603600 0.44189300 1
N N10 1 0.75000000 0.75000000 0.75000000 1
N N11 1 0.25000000 0.25000000 0.25000000 1
F F12 1 0.77594200 0.77594200 0.22405800 1
F F13 1 0.22405800 0.22405800 0.77594200 1
F F14 1 0.77594200 0.22405800 0.77594200 1
F F15 1 0.22405800 0.77594200 0.22405800 1
F F16 1 0.22405800 0.77594200 0.77594200 1
F F17 1 0.77594200 0.22405800 0.22405800 1
| # generated using pymatgen
data_KMoH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32992600
_cell_length_b 9.32992600
_cell_length_c 9.32992600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMoH8(NF3)2
_chemical_formula_sum 'K4 Mo4 H32 N8 F24'
_cell_volume 812.14691135
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
H H8 1 0.81396400 0.31396400 0.31396400 1.0
H H9 1 0.68603600 0.18603600 0.68603600 1.0
H H10 1 0.68603600 0.31396400 0.18603600 1.0
H H11 1 0.68603600 0.18603600 0.31396400 1.0
H H12 1 0.81396400 0.18603600 0.81396400 1.0
H H13 1 0.81396400 0.31396400 0.68603600 1.0
H H14 1 0.81396400 0.18603600 0.18603600 1.0
H H15 1 0.68603600 0.31396400 0.81396400 1.0
H H16 1 0.81396400 0.81396400 0.81396400 1.0
H H17 1 0.68603600 0.68603600 0.18603600 1.0
H H18 1 0.68603600 0.81396400 0.68603600 1.0
H H19 1 0.68603600 0.68603600 0.81396400 1.0
H H20 1 0.81396400 0.68603600 0.31396400 1.0
H H21 1 0.81396400 0.81396400 0.18603600 1.0
H H22 1 0.81396400 0.68603600 0.68603600 1.0
H H23 1 0.68603600 0.81396400 0.31396400 1.0
H H24 1 0.31396400 0.31396400 0.81396400 1.0
H H25 1 0.18603600 0.18603600 0.18603600 1.0
H H26 1 0.18603600 0.31396400 0.68603600 1.0
H H27 1 0.18603600 0.18603600 0.81396400 1.0
H H28 1 0.31396400 0.18603600 0.31396400 1.0
H H29 1 0.31396400 0.31396400 0.18603600 1.0
H H30 1 0.31396400 0.18603600 0.68603600 1.0
H H31 1 0.18603600 0.31396400 0.31396400 1.0
H H32 1 0.31396400 0.81396400 0.31396400 1.0
H H33 1 0.18603600 0.68603600 0.68603600 1.0
H H34 1 0.18603600 0.81396400 0.18603600 1.0
H H35 1 0.18603600 0.68603600 0.31396400 1.0
H H36 1 0.31396400 0.68603600 0.81396400 1.0
H H37 1 0.31396400 0.81396400 0.68603600 1.0
H H38 1 0.31396400 0.68603600 0.18603600 1.0
H H39 1 0.18603600 0.81396400 0.81396400 1.0
N N40 1 0.75000000 0.25000000 0.25000000 1.0
N N41 1 0.75000000 0.25000000 0.75000000 1.0
N N42 1 0.75000000 0.75000000 0.75000000 1.0
N N43 1 0.75000000 0.75000000 0.25000000 1.0
N N44 1 0.25000000 0.25000000 0.75000000 1.0
N N45 1 0.25000000 0.25000000 0.25000000 1.0
N N46 1 0.25000000 0.75000000 0.25000000 1.0
N N47 1 0.25000000 0.75000000 0.75000000 1.0
F F48 1 0.77594200 0.00000000 0.00000000 1.0
F F49 1 0.72405800 0.50000000 0.00000000 1.0
F F50 1 0.00000000 0.50000000 0.27594200 1.0
F F51 1 0.00000000 0.50000000 0.72405800 1.0
F F52 1 0.00000000 0.77594200 0.00000000 1.0
F F53 1 0.00000000 0.22405800 0.00000000 1.0
F F54 1 0.77594200 0.50000000 0.50000000 1.0
F F55 1 0.72405800 0.00000000 0.50000000 1.0
F F56 1 0.00000000 0.00000000 0.77594200 1.0
F F57 1 0.00000000 0.00000000 0.22405800 1.0
F F58 1 0.00000000 0.27594200 0.50000000 1.0
F F59 1 0.00000000 0.72405800 0.50000000 1.0
F F60 1 0.27594200 0.00000000 0.50000000 1.0
F F61 1 0.22405800 0.50000000 0.50000000 1.0
F F62 1 0.50000000 0.50000000 0.77594200 1.0
F F63 1 0.50000000 0.50000000 0.22405800 1.0
F F64 1 0.50000000 0.77594200 0.50000000 1.0
F F65 1 0.50000000 0.22405800 0.50000000 1.0
F F66 1 0.27594200 0.50000000 0.00000000 1.0
F F67 1 0.22405800 0.00000000 0.00000000 1.0
F F68 1 0.50000000 0.00000000 0.27594200 1.0
F F69 1 0.50000000 0.00000000 0.72405800 1.0
F F70 1 0.50000000 0.27594200 0.00000000 1.0
F F71 1 0.50000000 0.72405800 0.00000000 1.0
| [
[
3.8089263381713185,
2.693317642760985,
6.59725394
],
[
0,
0,
0
],
[
2.8789998262648195,
1.002108081977366,
3.29862697
],
[
4.738852850077816,
4.384527203544604,
9.895880909999999
],
[
1.4171891271065715,
1.002108081977366,
4.1426037706632... | [
[
5.713389507256979,
0,
3.298626969999999
],
[
1.904463169085658,
5.386635285521969,
3.2986269700000004
],
[
0,
0,
6.597253939999999
]
] | [
19,
42,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.636914 | 3.2635 | 0.027777 | 225 | 225 | [
"F",
"H",
"K",
"Mo",
"N"
] |
mp-1227712 | mp-1227712 | BaSr3Mn4O12 | # generated using pymatgen
data_BaSr3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59171951
_cell_length_b 5.59171951
_cell_length_c 9.33598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Mn4O12
_chemical_formula_sum 'Ba1 Sr3 Mn4 O12'
_cell_volume 252.80264009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Sr Sr1 1 0.33333300 0.66666700 0.00000000 1
Sr Sr2 1 0.00000000 0.00000000 0.75230800 1
Sr Sr3 1 0.00000000 0.00000000 0.24769200 1
Mn Mn4 1 0.66666700 0.33333300 0.13675400 1
Mn Mn5 1 0.33333300 0.66666700 0.36179100 1
Mn Mn6 1 0.33333300 0.66666700 0.63820900 1
Mn Mn7 1 0.66666700 0.33333300 0.86324600 1
O O8 1 0.63410100 0.81705000 0.50000000 1
O O9 1 0.18295000 0.81705000 0.50000000 1
O O10 1 0.18295000 0.36589900 0.50000000 1
O O11 1 0.36434000 0.18217000 0.00000000 1
O O12 1 0.81783000 0.18217000 0.00000000 1
O O13 1 0.81783000 0.63566000 0.00000000 1
O O14 1 0.00390100 0.50195000 0.75389100 1
O O15 1 0.49805000 0.50195000 0.75389100 1
O O16 1 0.49805000 0.99609900 0.75389100 1
O O17 1 0.00390100 0.50195000 0.24610900 1
O O18 1 0.49805000 0.50195000 0.24610900 1
O O19 1 0.49805000 0.99609900 0.24610900 1
| # generated using pymatgen
data_BaSr3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59171951
_cell_length_b 5.59171951
_cell_length_c 9.33598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Mn4O12
_chemical_formula_sum 'Ba1 Sr3 Mn4 O12'
_cell_volume 252.80262558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.00000000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.75230800 1.0
Sr Sr3 1 0.00000000 0.00000000 0.24769200 1.0
Mn Mn4 1 0.66666667 0.33333333 0.13675400 1.0
Mn Mn5 1 0.33333333 0.66666667 0.36179100 1.0
Mn Mn6 1 0.33333333 0.66666667 0.63820900 1.0
Mn Mn7 1 0.66666667 0.33333333 0.86324600 1.0
O O8 1 0.63410100 0.81705050 0.50000000 1.0
O O9 1 0.18294950 0.81705050 0.50000000 1.0
O O10 1 0.18294950 0.36589900 0.50000000 1.0
O O11 1 0.36434000 0.18217000 0.00000000 1.0
O O12 1 0.81783000 0.18217000 0.00000000 1.0
O O13 1 0.81783000 0.63566000 0.00000000 1.0
O O14 1 0.00390100 0.50195050 0.75389100 1.0
O O15 1 0.49804950 0.50195050 0.75389100 1.0
O O16 1 0.49804950 0.99609900 0.75389100 1.0
O O17 1 0.00390100 0.50195050 0.24610900 1.0
O O18 1 0.49804950 0.50195050 0.24610900 1.0
O O19 1 0.49804950 0.99609900 0.24610900 1.0
| [
[
-5.770095514144142e-16,
3.2283806691773096,
4.667993000000001
],
[
2.795860002217517,
1.6141903345886546,
9.335986000000002
],
[
0,
0,
2.3124490443120003
],
[
0,
0,
7.023536955688
],
[
-5.770095514144142e-16,
3.2283806691773096,
8.0592525... | [
[
5.591720004435034,
0,
1.584005359494151e-15
],
[
-2.795860002217518,
4.842571003765964,
3.423940699825653e-16
],
[
0,
0,
9.335986
]
] | [
56,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.468518 | 0.8782 | 0.026966 | 187 | 187 | [
"Ba",
"Mn",
"O",
"Sr"
] |
mp-1189365 | mp-1189365 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02500300
_cell_length_b 7.02500300
_cell_length_c 8.22195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 405.75911258
_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
As As0 1 0.77427200 0.45241000 0.10480500 1
As As1 1 0.22572800 0.54759000 0.10480500 1
As As2 1 0.27427200 0.95241000 0.39519500 1
As As3 1 0.72572800 0.04759000 0.39519500 1
As As4 1 0.45241000 0.22572800 0.89519500 1
As As5 1 0.54759000 0.77427200 0.89519500 1
As As6 1 0.95241000 0.72572800 0.60480500 1
As As7 1 0.04759000 0.27427200 0.60480500 1
O O8 1 0.68307100 0.34174300 0.91827400 1
O O9 1 0.31692900 0.65825700 0.91827400 1
O O10 1 0.18307100 0.84174300 0.58172600 1
O O11 1 0.81692900 0.15825700 0.58172600 1
O O12 1 0.34174300 0.31692900 0.08172600 1
O O13 1 0.65825700 0.68307100 0.08172600 1
O O14 1 0.84174300 0.81692900 0.41827400 1
O O15 1 0.15825700 0.18307100 0.41827400 1
O O16 1 0.00000000 0.50000000 0.50148700 1
O O17 1 0.50000000 0.00000000 0.99851300 1
O O18 1 0.50000000 0.00000000 0.49851300 1
O O19 1 0.00000000 0.50000000 0.00148700 1
| # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02500300
_cell_length_b 7.02500300
_cell_length_c 8.22195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 405.75911258
_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
As As0 1 0.77427200 0.45241000 0.10480500 1.0
As As1 1 0.22572800 0.54759000 0.10480500 1.0
As As2 1 0.27427200 0.95241000 0.39519500 1.0
As As3 1 0.72572800 0.04759000 0.39519500 1.0
As As4 1 0.45241000 0.22572800 0.89519500 1.0
As As5 1 0.54759000 0.77427200 0.89519500 1.0
As As6 1 0.95241000 0.72572800 0.60480500 1.0
As As7 1 0.04759000 0.27427200 0.60480500 1.0
O O8 1 0.68307100 0.34174300 0.91827400 1.0
O O9 1 0.31692900 0.65825700 0.91827400 1.0
O O10 1 0.18307100 0.84174300 0.58172600 1.0
O O11 1 0.81692900 0.15825700 0.58172600 1.0
O O12 1 0.34174300 0.31692900 0.08172600 1.0
O O13 1 0.65825700 0.68307100 0.08172600 1.0
O O14 1 0.84174300 0.81692900 0.41827400 1.0
O O15 1 0.15825700 0.18307100 0.41827400 1.0
O O16 1 0.00000000 0.50000000 0.50148700 1.0
O O17 1 0.50000000 0.00000000 0.99851300 1.0
O O18 1 0.50000000 0.00000000 0.49851300 1.0
O O19 1 0.00000000 0.50000000 0.00148700 1.0
| [
[
5.4392631228159996,
3.17818160723,
0.8617023081900006
],
[
1.585739877184,
3.84682139277,
0.8617023081900004
],
[
1.9267616228159996,
6.69068310723,
3.249276691810001
],
[
5.098241377184,
0.33431989277,
3.249276691810001
],
[
3.17818160723,
1... | [
[
7.025003,
0,
4.301573718975277e-16
],
[
-4.301573718975277e-16,
7.025003,
4.301573718975277e-16
],
[
0,
0,
8.221958
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.607864 | 3.6419 | 0.02122 | 86 | 86 | [
"As",
"O"
] |
mp-34326 | mp-34326 | Li6Br3N | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82415092
_cell_length_b 5.82415092
_cell_length_c 6.81685321
_cell_angle_alpha 66.21533983
_cell_angle_beta 66.21533983
_cell_angle_gamma 87.88700361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li6 Br3 N1'
_cell_volume 191.42549706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85484000 0.85484000 0.85532800 1
Li Li1 1 0.32230600 0.96900800 0.77442200 1
Li Li2 1 0.03099200 0.67769400 0.22557800 1
Li Li3 1 0.96900800 0.32230600 0.77442200 1
Li Li4 1 0.67769400 0.03099200 0.22557800 1
Li Li5 1 0.14516000 0.14516000 0.14467200 1
Br Br6 1 0.23259800 0.76740200 0.50000000 1
Br Br7 1 0.50000000 0.50000000 0.00000000 1
Br Br8 1 0.76740200 0.23259800 0.50000000 1
N N9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38706200
_cell_length_b 8.08332400
_cell_length_c 6.81685321
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.06411909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li12 Br6 N2'
_cell_volume 382.85099399
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35484000 0.50000000 0.14467200 1.0
Li Li1 1 0.14565700 0.82335100 0.22557800 1.0
Li Li2 1 0.85434300 0.82335100 0.77442200 1.0
Li Li3 1 0.14565700 0.17664900 0.22557800 1.0
Li Li4 1 0.85434300 0.17664900 0.77442200 1.0
Li Li5 1 0.64516000 0.50000000 0.85532800 1.0
Li Li6 1 0.85484000 0.00000000 0.14467200 1.0
Li Li7 1 0.64565700 0.32335100 0.22557800 1.0
Li Li8 1 0.35434300 0.32335100 0.77442200 1.0
Li Li9 1 0.64565700 0.67664900 0.22557800 1.0
Li Li10 1 0.35434300 0.67664900 0.77442200 1.0
Li Li11 1 0.14516000 0.00000000 0.85532800 1.0
Br Br12 1 0.00000000 0.76740200 0.50000000 1.0
Br Br13 1 0.00000000 0.50000000 0.00000000 1.0
Br Br14 1 0.00000000 0.23259800 0.50000000 1.0
Br Br15 1 0.50000000 0.26740200 0.50000000 1.0
Br Br16 1 0.50000000 0.00000000 0.00000000 1.0
Br Br17 1 0.50000000 0.73259800 0.50000000 1.0
N N18 1 0.00000000 0.00000000 0.00000000 1.0
N N19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.8715128522678532,
4.504170705930089,
9.84648187257633
],
[
0.9419787469691773,
5.105724401539356,
8.312265211177044
],
[
-0.3773627614365561,
3.57078454726567,
3.2023518495709906
],
[
4.906295488342003,
1.6982373819024648,
8.312265211177044
],
[
... | [
[
5.329492249697722,
0,
2.348881925374017
],
[
-0.8005595227922748,
5.269021929168135,
2.348881925374017
],
[
0,
0,
6.81685321
]
] | [
3,
3,
3,
3,
3,
3,
35,
35,
35,
7
] | [
1,
1,
1
] | -1.270612 | 2.2182 | 0.033137 | 12 | 12 | [
"Br",
"Li",
"N"
] |
mp-998324 | mp-998324 | RbCaCl3 | # generated using pymatgen
data_RbCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62021910
_cell_length_b 7.62021910
_cell_length_c 7.62021938
_cell_angle_alpha 60.22584488
_cell_angle_beta 60.22584488
_cell_angle_gamma 60.22585355
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaCl3
_chemical_formula_sum 'Rb2 Ca2 Cl6'
_cell_volume 314.48676090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26898900 0.26898900 0.26898900 1
Rb Rb1 1 0.76898900 0.76898900 0.76898900 1
Ca Ca2 1 0.00500200 0.00500200 0.00500200 1
Ca Ca3 1 0.50500200 0.50500200 0.50500200 1
Cl Cl4 1 0.82060900 0.24640000 0.68750000 1
Cl Cl5 1 0.68750000 0.82060900 0.24640000 1
Cl Cl6 1 0.24640000 0.68750000 0.82060900 1
Cl Cl7 1 0.32060900 0.18750000 0.74640000 1
Cl Cl8 1 0.18750000 0.74640000 0.32060900 1
Cl Cl9 1 0.74640000 0.32060900 0.18750000 1
| # generated using pymatgen
data_RbCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64621757
_cell_length_b 7.64621757
_cell_length_c 18.63372593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaCl3
_chemical_formula_sum 'Rb6 Ca6 Cl18'
_cell_volume 943.46031754
_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
Rb Rb0 1 0.33333333 0.66666667 0.93565567 1.0
Rb Rb1 1 0.33333333 0.66666667 0.43565567 1.0
Rb Rb2 1 0.00000000 0.00000000 0.26898900 1.0
Rb Rb3 1 0.00000000 0.00000000 0.76898900 1.0
Rb Rb4 1 0.66666667 0.33333333 0.60232233 1.0
Rb Rb5 1 0.66666667 0.33333333 0.10232233 1.0
Ca Ca6 1 0.33333333 0.66666667 0.67166867 1.0
Ca Ca7 1 0.33333333 0.66666667 0.17166867 1.0
Ca Ca8 1 0.00000000 0.00000000 0.00500200 1.0
Ca Ca9 1 0.00000000 0.00000000 0.50500200 1.0
Ca Ca10 1 0.66666667 0.33333333 0.33833533 1.0
Ca Ca11 1 0.66666667 0.33333333 0.83833533 1.0
Cl Cl12 1 0.56910600 0.56400300 0.25150300 1.0
Cl Cl13 1 0.43599700 0.00510300 0.25150300 1.0
Cl Cl14 1 0.99489700 0.43089400 0.25150300 1.0
Cl Cl15 1 0.23577267 0.33843633 0.08483633 1.0
Cl Cl16 1 0.10266367 0.76422733 0.08483633 1.0
Cl Cl17 1 0.66156367 0.89733633 0.08483633 1.0
Cl Cl18 1 0.23577267 0.89733633 0.58483633 1.0
Cl Cl19 1 0.10266367 0.33843633 0.58483633 1.0
Cl Cl20 1 0.66156367 0.76422733 0.58483633 1.0
Cl Cl21 1 0.90243933 0.67176967 0.41816967 1.0
Cl Cl22 1 0.76933033 0.09756067 0.41816967 1.0
Cl Cl23 1 0.32823033 0.23066967 0.41816967 1.0
Cl Cl24 1 0.90243933 0.23066967 0.91816967 1.0
Cl Cl25 1 0.76933033 0.67176967 0.91816967 1.0
Cl Cl26 1 0.32823033 0.09756067 0.91816967 1.0
Cl Cl27 1 0.56910600 0.00510300 0.75150300 1.0
Cl Cl28 1 0.43599700 0.43089400 0.75150300 1.0
Cl Cl29 1 0.99489700 0.56400300 0.75150300 1.0
| [
[
6.439444314200554,
4.561176258790937,
11.102853833538985
],
[
2.0349659177054575,
1.4414036022981234,
3.508676841989621
],
[
8.764894391111657,
6.2083351073300745,
15.112381836475269
],
[
4.36041599461656,
3.088562450837261,
7.518204844925904
],
[
... | [
[
6.614270465391457,
0,
3.7840673015493644
],
[
2.1946863275987365,
6.239545312985628,
3.7840673015493635
],
[
0,
0,
7.62021938
]
] | [
37,
37,
20,
20,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.613239 | 5.4138 | 0 | 161 | 161 | [
"Ca",
"Cl",
"Rb"
] |
mp-1211313 | mp-1211313 | LaTa2CuBrO7 | # generated using pymatgen
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92948400
_cell_length_b 3.92948400
_cell_length_c 11.79002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2CuBrO7
_chemical_formula_sum 'La1 Ta2 Cu1 Br1 O7'
_cell_volume 182.04798907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ta Ta1 1 0.00000000 0.00000000 0.19104100 1
Ta Ta2 1 0.00000000 0.00000000 0.80895900 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.50000000 0.50000000 0.50000000 1
O O5 1 0.00000000 0.50000000 0.15553800 1
O O6 1 0.00000000 0.50000000 0.84446200 1
O O7 1 0.50000000 0.00000000 0.15553800 1
O O8 1 0.50000000 0.00000000 0.84446200 1
O O9 1 0.00000000 0.00000000 0.34370100 1
O O10 1 0.00000000 0.00000000 0.65629900 1
O O11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92948400
_cell_length_b 3.92948400
_cell_length_c 11.79002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2CuBrO7
_chemical_formula_sum 'La1 Ta2 Cu1 Br1 O7'
_cell_volume 182.04798907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.19104100 1.0
Ta Ta2 1 0.00000000 0.00000000 0.80895900 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.50000000 0.50000000 0.50000000 1.0
O O5 1 0.00000000 0.50000000 0.15553800 1.0
O O6 1 0.00000000 0.50000000 0.84446200 1.0
O O7 1 0.50000000 0.00000000 0.15553800 1.0
O O8 1 0.50000000 0.00000000 0.84446200 1.0
O O9 1 0.00000000 0.00000000 0.34370100 1.0
O O10 1 0.00000000 0.00000000 0.65629900 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9647419999999998,
1.964742,
2.406115001450369e-16
],
[
0,
0,
2.252378739148
],
[
0,
0,
9.537649260852
],
[
0,
0,
5.895014
],
[
1.9647419999999998,
1.964742,
5.895014
],
[
-1.2030575007251846e-16,
1.964742,
1.833797375064... | [
[
3.929484,
0,
2.406115001450369e-16
],
[
-2.406115001450369e-16,
3.929484,
2.406115001450369e-16
],
[
0,
0,
11.790028
]
] | [
57,
73,
73,
29,
35,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.952771 | 0 | 0.0475 | 123 | 123 | [
"Br",
"Cu",
"La",
"O",
"Ta"
] |
mp-1246815 | mp-1246815 | ZrCrAgS4 | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23430054
_cell_length_b 6.15044266
_cell_length_c 6.57682433
_cell_angle_alpha 91.68269212
_cell_angle_beta 89.99901209
_cell_angle_gamma 90.00108043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrAgS4
_chemical_formula_sum 'Zr2 Cr2 Ag2 S8'
_cell_volume 292.50402354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25001800 0.50005000 0.49996500 1
Zr Zr1 1 0.74996900 0.50004900 0.49997700 1
Cr Cr2 1 0.99999200 0.00003000 0.49992500 1
Cr Cr3 1 0.50001200 0.99998100 0.50003300 1
Ag Ag4 1 0.00000100 0.00002000 0.99997700 1
Ag Ag5 1 0.50001200 0.00002200 0.99998600 1
S S6 1 0.00002200 0.31646500 0.27941500 1
S S7 1 0.49999500 0.31647400 0.27943000 1
S S8 1 0.24999800 0.84388500 0.28872700 1
S S9 1 0.74999900 0.84388600 0.28873700 1
S S10 1 0.24998600 0.15612200 0.71130100 1
S S11 1 0.74999800 0.15611100 0.71128600 1
S S12 1 0.49999700 0.68343900 0.72060100 1
S S13 1 0.00000000 0.68346700 0.72063900 1
| # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15044266
_cell_length_b 3.61715027
_cell_length_c 6.57682433
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.68269212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrAgS4
_chemical_formula_sum 'Zr1 Cr1 Ag1 S4'
_cell_volume 146.25201172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.00000000 1.0
S S3 1 0.81642000 0.00000000 0.27945150 1.0
S S4 1 0.34383600 0.50000000 0.28876100 1.0
S S5 1 0.65616400 0.50000000 0.71123900 1.0
S S6 1 0.18358000 0.00000000 0.72054850 1.0
| [
[
3.1720975187112255,
3.2872242121371413,
5.425709886724511
],
[
3.1720890507827795,
3.287145324278201,
1.808914095974199
],
[
0.09676090535742754,
3.2874871716669456,
0.00011458611923933918
],
[
6.246881335201545,
3.286777180936475,
3.617236131449724
],... | [
[
6.150442658906487,
0,
0.0001159792714105859
],
[
0.19312381558298322,
6.573988245097126,
0.00011339946116310348
],
[
0,
0,
7.2343005400000004
]
] | [
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.1853 | 0.5246 | 0.024826 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Zr"
] |
mp-7762 | mp-7762 | CdGe2O5 | # generated using pymatgen
data_CdGe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45570200
_cell_length_b 5.60612138
_cell_length_c 7.05155797
_cell_angle_alpha 105.36140889
_cell_angle_beta 103.00143931
_cell_angle_gamma 106.14216479
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGe2O5
_chemical_formula_sum 'Cd2 Ge4 O10'
_cell_volume 189.10282605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66648000 0.31417200 0.76238700 1
Cd Cd1 1 0.33352000 0.68582800 0.23761300 1
Ge Ge2 1 0.68467900 0.31923000 0.24871700 1
Ge Ge3 1 0.31532100 0.68077000 0.75128300 1
Ge Ge4 1 0.00000000 0.00000000 0.50000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.29074400 0.87278400 0.58937100 1
O O7 1 0.70925600 0.12721600 0.41062900 1
O O8 1 0.62906400 0.77569900 0.94534100 1
O O9 1 0.37093600 0.22430100 0.05465900 1
O O10 1 0.07342100 0.67904300 0.88433100 1
O O11 1 0.92657900 0.32095700 0.11566900 1
O O12 1 0.08535500 0.94468700 0.25279900 1
O O13 1 0.91464500 0.05531300 0.74720100 1
O O14 1 0.72387200 0.64544500 0.39776100 1
O O15 1 0.27612800 0.35455500 0.60223900 1
| # generated using pymatgen
data_CdGe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45570200
_cell_length_b 5.60612138
_cell_length_c 7.05155797
_cell_angle_alpha 105.36140889
_cell_angle_beta 103.00143931
_cell_angle_gamma 106.14216479
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGe2O5
_chemical_formula_sum 'Cd2 Ge4 O10'
_cell_volume 189.10282613
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66648000 0.31417200 0.76238700 1.0
Cd Cd1 1 0.33352000 0.68582800 0.23761300 1.0
Ge Ge2 1 0.68467900 0.31923000 0.24871700 1.0
Ge Ge3 1 0.31532100 0.68077000 0.75128300 1.0
Ge Ge4 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.29074400 0.87278400 0.58937100 1.0
O O7 1 0.70925600 0.12721600 0.41062900 1.0
O O8 1 0.62906400 0.77569900 0.94534100 1.0
O O9 1 0.37093600 0.22430100 0.05465900 1.0
O O10 1 0.07342100 0.67904300 0.88433100 1.0
O O11 1 0.92657900 0.32095700 0.11566900 1.0
O O12 1 0.08535500 0.94468700 0.25279900 1.0
O O13 1 0.91464500 0.05531300 0.74720100 1.0
O O14 1 0.72387200 0.64544500 0.39776100 1.0
O O15 1 0.27612800 0.35455500 0.60223900 1.0
| [
[
2.932613162200061,
1.5849237059713601,
4.09140238062415
],
[
0.44069681206408945,
3.4598406459484803,
0.24765702740706927
],
[
3.0195308421914824,
1.6104401240633708,
0.4393795242078945
],
[
0.35377913207266887,
3.43432422785647,
3.899679883823325
],
... | [
[
5.31584187973462,
0,
-1.2273994551340994
],
[
-1.9425319054704693,
5.044764351919841,
-1.4850991068346813
],
[
0,
0,
7.05155797
]
] | [
48,
48,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.93477 | 1.4854 | 0.012608 | 2 | 2 | [
"Cd",
"Ge",
"O"
] |
mp-21051 | mp-21051 | EuInPt | # generated using pymatgen
data_EuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51155500
_cell_length_b 7.46387000
_cell_length_c 8.57640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInPt
_chemical_formula_sum 'Eu4 In4 Pt4'
_cell_volume 288.79894615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.46754100 0.82215600 1
Eu Eu1 1 0.25000000 0.03245900 0.32215600 1
Eu Eu2 1 0.75000000 0.96754100 0.67784400 1
Eu Eu3 1 0.25000000 0.53245900 0.17784400 1
In In4 1 0.25000000 0.64758900 0.56431000 1
In In5 1 0.25000000 0.14758900 0.93569000 1
In In6 1 0.75000000 0.35241100 0.43569000 1
In In7 1 0.75000000 0.85241100 0.06431000 1
Pt Pt8 1 0.25000000 0.76978300 0.87717400 1
Pt Pt9 1 0.25000000 0.26978300 0.62282600 1
Pt Pt10 1 0.75000000 0.73021700 0.37717400 1
Pt Pt11 1 0.75000000 0.23021700 0.12282600 1
| # generated using pymatgen
data_EuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51155500
_cell_length_b 7.46387000
_cell_length_c 8.57640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInPt
_chemical_formula_sum 'Eu4 In4 Pt4'
_cell_volume 288.79894615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.46754100 0.17784400 1.0
Eu Eu1 1 0.25000000 0.03245900 0.67784400 1.0
Eu Eu2 1 0.75000000 0.96754100 0.32215600 1.0
Eu Eu3 1 0.25000000 0.53245900 0.82215600 1.0
In In4 1 0.25000000 0.64758900 0.43569000 1.0
In In5 1 0.25000000 0.14758900 0.06431000 1.0
In In6 1 0.75000000 0.35241100 0.56431000 1.0
In In7 1 0.75000000 0.85241100 0.93569000 1.0
Pt Pt8 1 0.25000000 0.76978300 0.12282600 1.0
Pt Pt9 1 0.25000000 0.26978300 0.37717400 1.0
Pt Pt10 1 0.75000000 0.73021700 0.62282600 1.0
Pt Pt11 1 0.75000000 0.23021700 0.87717400 1.0
| [
[
3.38366625,
3.4896652436699998,
7.05114282918
],
[
1.12788875,
0.24226975633,
2.7629403291799997
],
[
3.3836662499999997,
7.22160024367,
5.81346467082
],
[
1.1278887499999999,
3.9742047563300003,
1.5252621708200003
],
[
1.1278887499999999,
4.... | [
[
4.511555,
0,
2.762530694963619e-16
],
[
-4.570302252375977e-16,
7.46387,
4.570302252375977e-16
],
[
0,
0,
8.576405
]
] | [
63,
63,
63,
63,
49,
49,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.833009 | 0 | 0 | 62 | 62 | [
"Eu",
"In",
"Pt"
] |
mp-1187708 | mp-1187708 | Y2AlAg | # generated using pymatgen
data_Y2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17201234
_cell_length_b 5.17201234
_cell_length_c 5.17201234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AlAg
_chemical_formula_sum 'Y2 Al1 Ag1'
_cell_volume 97.82810930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Y2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31433000
_cell_length_b 7.31433000
_cell_length_c 7.31433000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AlAg
_chemical_formula_sum 'Y8 Al4 Ag4'
_cell_volume 391.31243654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.479094075126599,
3.1671977940945055,
7.7580185099999985
],
[
1.4930313583755332,
1.0557325980315018,
2.58600617
],
[
0,
0,
0
],
[
2.986062716751066,
2.111465196063004,
5.172012339999998
]
] | [
[
4.479094075126599,
0,
2.586006169999999
],
[
1.4930313583755341,
4.222930392126007,
2.586006169999999
],
[
0,
0,
5.172012339999999
]
] | [
39,
39,
13,
47
] | [
1,
1,
1
] | -0.37362 | 0 | 0.002815 | 225 | 225 | [
"Ag",
"Al",
"Y"
] |
mp-1226286 | mp-1226286 | CrCdInS4 | # generated using pymatgen
data_CrCdInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55548586
_cell_length_b 7.55548586
_cell_length_c 7.55548586
_cell_angle_alpha 120.67649636
_cell_angle_beta 119.76857001
_cell_angle_gamma 89.61680197
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdInS4
_chemical_formula_sum 'Cr2 Cd2 In2 S8'
_cell_volume 303.92334000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1
Cd Cd2 1 0.37648000 0.62648000 0.75000000 1
Cd Cd3 1 0.62352000 0.37352000 0.25000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.00000000 0.50000000 1
S S6 1 0.22696500 0.73987700 0.01291200 1
S S7 1 0.22696500 0.21405300 0.48708800 1
S S8 1 0.21537600 0.75364100 0.46173500 1
S S9 1 0.79190600 0.75364100 0.03826500 1
S S10 1 0.77303500 0.26012300 0.98708800 1
S S11 1 0.77303500 0.78594700 0.51291200 1
S S12 1 0.78462400 0.24635900 0.53826500 1
S S13 1 0.20809400 0.24635900 0.96173500 1
| # generated using pymatgen
data_CrCdInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47809800
_cell_length_b 7.58190000
_cell_length_c 10.72074200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdInS4
_chemical_formula_sum 'Cr4 Cd4 In4 S16'
_cell_volume 607.84667992
_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 0.25000000 0.75000000 0.25000000 1.0
Cr Cr1 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr2 1 0.75000000 0.25000000 0.75000000 1.0
Cr Cr3 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd4 1 0.00000000 0.25000000 0.37352000 1.0
Cd Cd5 1 0.00000000 0.75000000 0.62648000 1.0
Cd Cd6 1 0.50000000 0.75000000 0.87352000 1.0
Cd Cd7 1 0.50000000 0.25000000 0.12648000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.50000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.00000000 0.50000000 0.00000000 1.0
S S12 1 0.26291200 0.25000000 0.52303500 1.0
S S13 1 0.73708800 0.25000000 0.52303500 1.0
S S14 1 0.50000000 0.03826500 0.74635900 1.0
S S15 1 0.00000000 0.96173500 0.24635900 1.0
S S16 1 0.73708800 0.75000000 0.47696500 1.0
S S17 1 0.26291200 0.75000000 0.47696500 1.0
S S18 1 0.50000000 0.96173500 0.25364100 1.0
S S19 1 0.00000000 0.03826500 0.75364100 1.0
S S20 1 0.76291200 0.75000000 0.02303500 1.0
S S21 1 0.23708800 0.75000000 0.02303500 1.0
S S22 1 0.00000000 0.53826500 0.24635900 1.0
S S23 1 0.50000000 0.46173500 0.74635900 1.0
S S24 1 0.23708800 0.25000000 0.97696500 1.0
S S25 1 0.76291200 0.25000000 0.97696500 1.0
S S26 1 0.00000000 0.46173500 0.75364100 1.0
S S27 1 0.50000000 0.53826500 0.25364100 1.0
| [
[
4.332349129630657,
3.0951356633138305,
3.7260170072468806
],
[
1.083257379644421,
3.0951356633138305,
1.8756413090710446
],
[
4.338589902130112,
0.7646223142650483,
7.4928017068916715
],
[
4.326108357131201,
5.425649012362612,
7.514718167097158
],
[
... | [
[
6.498183499972472,
0,
3.7007513963516723
],
[
2.166514759288841,
6.190271326627661,
3.751282618142089
],
[
0,
0,
7.555485859495069
]
] | [
24,
24,
48,
48,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.908555 | 0.869 | 0.024737 | 74 | 74 | [
"Cd",
"Cr",
"In",
"S"
] |
mp-38684 | mp-38684 | Li2MgCl4 | # generated using pymatgen
data_Li2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43162818
_cell_length_b 7.43162818
_cell_length_c 7.43162818
_cell_angle_alpha 120.17553321
_cell_angle_beta 119.49210813
_cell_angle_gamma 90.28908672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCl4
_chemical_formula_sum 'Li4 Mg2 Cl8'
_cell_volume 290.93852784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88438000 0.13438000 0.75000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.11562000 0.86562000 0.25000000 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Cl Cl6 1 0.74662100 0.26290300 0.01628200 1
Cl Cl7 1 0.74662100 0.73033900 0.48371800 1
Cl Cl8 1 0.74960000 0.26219100 0.48740900 1
Cl Cl9 1 0.27478200 0.26219100 0.01259100 1
Cl Cl10 1 0.72521800 0.73780900 0.98740900 1
Cl Cl11 1 0.25040000 0.73780900 0.51259100 1
Cl Cl12 1 0.25337900 0.26966100 0.51628200 1
Cl Cl13 1 0.25337900 0.73709700 0.98371800 1
| # generated using pymatgen
data_Li2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41190200
_cell_length_b 7.48860599
_cell_length_c 10.48336199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCl4
_chemical_formula_sum 'Li8 Mg4 Cl16'
_cell_volume 581.87705456
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.75000000 0.86562000 1.0
Li Li1 1 0.25000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.25000000 0.75000000 1.0
Li Li3 1 0.00000000 0.25000000 0.13438000 1.0
Li Li4 1 0.50000000 0.25000000 0.36562000 1.0
Li Li5 1 0.75000000 0.75000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.75000000 0.63438000 1.0
Mg Mg8 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl12 1 0.73371800 0.75000000 0.00337900 1.0
Cl Cl13 1 0.26628200 0.75000000 0.00337900 1.0
Cl Cl14 1 0.00000000 0.48740900 0.73780900 1.0
Cl Cl15 1 0.50000000 0.51259100 0.23780900 1.0
Cl Cl16 1 0.50000000 0.48740900 0.76219100 1.0
Cl Cl17 1 0.00000000 0.51259100 0.26219100 1.0
Cl Cl18 1 0.73371800 0.25000000 0.99662100 1.0
Cl Cl19 1 0.26628200 0.25000000 0.99662100 1.0
Cl Cl20 1 0.23371800 0.25000000 0.50337900 1.0
Cl Cl21 1 0.76628200 0.25000000 0.50337900 1.0
Cl Cl22 1 0.50000000 0.98740900 0.23780900 1.0
Cl Cl23 1 0.00000000 0.01259100 0.73780900 1.0
Cl Cl24 1 0.00000000 0.98740900 0.26219100 1.0
Cl Cl25 1 0.50000000 0.01259100 0.76219100 1.0
Cl Cl26 1 0.23371800 0.75000000 0.49662100 1.0
Cl Cl27 1 0.76628200 0.75000000 0.49662100 1.0
| [
[
2.1996281006996306,
3.75133868163785,
3.608246983193206
],
[
5.382931614090295,
6.093594557743169,
9.222488984896176
],
[
2.1706492535798967,
6.093594557743169,
7.374431942281587
],
[
6.395585873901063,
2.3422558761053196,
11.178113134247525
],
[
... | [
[
6.424564721020797,
0,
3.6961140852291754
],
[
2.1706492535798967,
6.093594557743169,
3.6586178523516195
],
[
0,
0,
7.431628179859936
]
] | [
3,
3,
3,
3,
12,
12,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.18546 | 5.277 | 0.006551 | 74 | 74 | [
"Cl",
"Li",
"Mg"
] |
mp-20837 | mp-20837 | Gd(MnGe)2 | # generated using pymatgen
data_Gd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13978257
_cell_length_b 6.13978257
_cell_length_c 6.13978257
_cell_angle_alpha 142.27040984
_cell_angle_beta 142.27040984
_cell_angle_gamma 54.42168334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(MnGe)2
_chemical_formula_sum 'Gd1 Mn2 Ge2'
_cell_volume 86.07758628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62050200 0.62050200 0.00000000 1
Ge Ge4 1 0.37949800 0.37949800 0.00000000 1
| # generated using pymatgen
data_Gd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97042600
_cell_length_b 3.97042600
_cell_length_c 10.92058400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(MnGe)2
_chemical_formula_sum 'Gd2 Mn4 Ge4'
_cell_volume 172.15517240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87949800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62050200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37949800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12050200 1.0
| [
[
0,
0,
0
],
[
2.708199649709142,
0.9328641387976413,
1.786109455163612
],
[
0.6102961003271387,
2.7985924163929248,
1.7861094547846987
],
[
2.059133249889012,
2.315376255408857,
-0.11346622768911303
],
[
1.2593625001472686,
1.4160802997817095,... | [
[
3.7571514244001443,
0,
-1.2837818296469312
],
[
-0.43865567436386327,
3.731456555190566,
-1.2837818304047577
],
[
0,
0,
6.1397825699999995
]
] | [
64,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.474668 | 0 | 0 | 139 | 139 | [
"Gd",
"Ge",
"Mn"
] |
mp-550206 | mp-550206 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82034650
_cell_length_b 10.22308554
_cell_length_c 4.94034351
_cell_angle_alpha 80.40981511
_cell_angle_beta 89.98149728
_cell_angle_gamma 90.31461126
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 140.45023406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99717300 0.99327400 0.00317100 1
Co Co1 1 0.49717400 0.99327400 0.50316900 1
O O2 1 0.99937100 0.08670900 0.63846500 1
O O3 1 0.49939600 0.08665300 0.13857500 1
O O4 1 0.99495400 0.90001700 0.36786500 1
O O5 1 0.49493100 0.90007300 0.86775500 1
| # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84435176
_cell_length_b 2.84435176
_cell_length_c 30.24111428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co3 O6'
_cell_volume 211.88247148
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.66666667 0.33333333 0.83333333 1.0
Co Co1 1 0.33333333 0.66666667 0.16666667 1.0
Co Co2 1 1.00000000 1.00000000 0.50000000 1.0
O O3 1 0.33333333 0.66666667 0.53113567 1.0
O O4 1 0.33333333 0.66666667 0.80219767 1.0
O O5 1 0.00000000 0.00000000 0.86446900 1.0
O O6 1 0.00000000 0.00000000 0.13553100 1.0
O O7 1 0.66666667 0.33333333 0.19780233 1.0
O O8 1 0.66666667 0.33333333 0.46886433 1.0
| [
[
2.812350372807562,
0.015446880729943498,
0.08159321997622648
],
[
1.4052586389825796,
2.451085313782668,
-0.33767855649040585
],
[
2.8224341589849957,
3.1101522249269147,
8.826633452311697
],
[
1.4092958992999527,
0.6750398918801301,
9.230902782251281
... | [
[
2.8203039818225397,
0,
0.015486451439157358
],
[
0.006114898024202999,
4.871296351290854,
-0.8230604247087092
],
[
0,
0,
10.223085540000001
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.07405 | 0 | 0.006749 | 166 | 166 | [
"Co",
"O"
] |
mp-1104103 | mp-1104103 | Dy(MnAl2)4 | # generated using pymatgen
data_Dy(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15200600
_cell_length_b 6.72449973
_cell_length_c 6.72449973
_cell_angle_alpha 81.56147359
_cell_angle_beta 67.47557341
_cell_angle_gamma 67.47557341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnAl2)4
_chemical_formula_sum 'Dy1 Mn4 Al8'
_cell_volume 198.78038955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Al Al5 1 0.00000000 0.66384400 0.33615600 1
Al Al6 1 0.00000000 0.33615600 0.66384400 1
Al Al7 1 0.66384400 0.33615600 0.33615600 1
Al Al8 1 0.33615600 0.66384400 0.66384400 1
Al Al9 1 0.50000000 0.22431500 0.77568500 1
Al Al10 1 0.50000000 0.77568500 0.22431500 1
Al Al11 1 0.72431500 0.77568500 0.77568500 1
Al Al12 1 0.27568500 0.22431500 0.22431500 1
| # generated using pymatgen
data_Dy(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78443000
_cell_length_b 8.78443000
_cell_length_c 5.15200600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnAl2)4
_chemical_formula_sum 'Dy2 Mn8 Al16'
_cell_volume 397.56077867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.75000000 1.0
Al Al10 1 0.33615600 0.00000000 0.00000000 1.0
Al Al11 1 0.66384400 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.16384400 0.50000000 1.0
Al Al13 1 0.50000000 0.83615600 0.50000000 1.0
Al Al14 1 0.77568500 0.00000000 0.50000000 1.0
Al Al15 1 0.22431500 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.72431500 0.00000000 1.0
Al Al17 1 0.50000000 0.27568500 0.00000000 1.0
Al Al18 1 0.83615600 0.50000000 0.50000000 1.0
Al Al19 1 0.16384400 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.66384400 0.00000000 1.0
Al Al21 1 0.00000000 0.33615600 0.00000000 1.0
Al Al22 1 0.27568500 0.50000000 0.00000000 1.0
Al Al23 1 0.72431500 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.22431500 0.50000000 1.0
Al Al25 1 0.00000000 0.77568500 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.5692439435585572,
3.1057650092264315,
1.4802122962115372
],
[
1.1897479807394475,
3.1057650092264315,
0.49340409856796535
],
[
2.37949596281911,
0,
4.349058063192308
],
[
0,
0,
3.362249865548736
],
[
3.9591100803102... | [
[
4.75899192563822,
0,
1.973616395287144
],
[
2.379495961478895,
6.211530018452863,
0.9868081971359306
],
[
0,
0,
6.724499731097472
]
] | [
66,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.342489 | 0 | 0 | 139 | 139 | [
"Al",
"Dy",
"Mn"
] |
mp-1101077 | mp-1101077 | Ho2CuGe6 | # generated using pymatgen
data_Ho2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08523500
_cell_length_b 4.05961600
_cell_length_c 10.90985149
_cell_angle_alpha 100.72251154
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuGe6
_chemical_formula_sum 'Ho2 Cu1 Ge6'
_cell_volume 177.77511885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00443200 0.00886300 1
Ho Ho1 1 0.00000000 0.66926600 0.33853300 1
Cu Cu2 1 0.50000000 0.22411400 0.44822800 1
Ge Ge3 1 0.00000000 0.28509700 0.57019400 1
Ge Ge4 1 0.00000000 0.40163100 0.80326100 1
Ge Ge5 1 0.50000000 0.54344700 0.08689500 1
Ge Ge6 1 0.50000000 0.11576500 0.23153100 1
Ge Ge7 1 0.50000000 0.90229700 0.80459400 1
Ge Ge8 1 0.50000000 0.78495100 0.56990100 1
| # generated using pymatgen
data_Ho2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05961600
_cell_length_b 21.43872600
_cell_length_c 4.08523500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuGe6
_chemical_formula_sum 'Ho4 Cu2 Ge12'
_cell_volume 355.55023762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49556850 0.00000000 1.0
Ho Ho1 1 0.00000000 0.33073350 0.00000000 1.0
Ho Ho2 1 0.00000000 0.99556850 0.00000000 1.0
Ho Ho3 1 0.50000000 0.83073350 0.00000000 1.0
Cu Cu4 1 0.50000000 0.27588600 0.50000000 1.0
Cu Cu5 1 0.00000000 0.77588600 0.50000000 1.0
Ge Ge6 1 0.50000000 0.21490300 0.00000000 1.0
Ge Ge7 1 0.50000000 0.09836950 0.00000000 1.0
Ge Ge8 1 0.00000000 0.45655250 0.50000000 1.0
Ge Ge9 1 0.50000000 0.38423450 0.50000000 1.0
Ge Ge10 1 0.00000000 0.09770300 0.50000000 1.0
Ge Ge11 1 0.00000000 0.21504950 0.50000000 1.0
Ge Ge12 1 0.00000000 0.71490300 0.00000000 1.0
Ge Ge13 1 0.00000000 0.59836950 0.00000000 1.0
Ge Ge14 1 0.50000000 0.95655250 0.50000000 1.0
Ge Ge15 1 0.00000000 0.88423450 0.50000000 1.0
Ge Ge16 1 0.50000000 0.59770300 0.50000000 1.0
Ge Ge17 1 0.50000000 0.71504950 0.50000000 1.0
| [
[
3.9710561099641155,
4.085235,
10.061202580097211
],
[
1.3192100102382476,
4.085235,
6.9667025527755815
],
[
3.094803007866482,
2.0426175,
5.433722021232192
],
[
2.851558031376738,
4.085235,
4.149151680440539
],
[
2.3867348824621897,
4.085235,... | [
[
3.9887341798492075,
0,
-0.755302396367621
],
[
-2.5014849832573686e-16,
4.085235,
2.5014849832573686e-16
],
[
0,
0,
10.90985149
]
] | [
67,
67,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.404026 | 0 | 0.044865 | 38 | 38 | [
"Cu",
"Ge",
"Ho"
] |
mp-21352 | mp-21352 | NaIn2Au | # generated using pymatgen
data_NaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71953925
_cell_length_b 5.71953925
_cell_length_c 8.04896400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.58678573
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIn2Au
_chemical_formula_sum 'Na2 In4 Au2'
_cell_volume 193.86046766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42974300 0.57025700 0.25000000 1
Na Na1 1 0.57025700 0.42974300 0.75000000 1
In In2 1 0.85972500 0.14027500 0.94726900 1
In In3 1 0.14027500 0.85972500 0.05273100 1
In In4 1 0.14027500 0.85972500 0.44726900 1
In In5 1 0.85972500 0.14027500 0.55273100 1
Au Au6 1 0.71570800 0.28429200 0.25000000 1
Au Au7 1 0.28429200 0.71570800 0.75000000 1
| # generated using pymatgen
data_NaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912000
_cell_length_b 10.47380600
_cell_length_c 8.04896400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIn2Au
_chemical_formula_sum 'Na4 In8 Au4'
_cell_volume 387.72093542
_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 0.50000000 0.07025700 0.75000000 1.0
Na Na1 1 0.00000000 0.42974300 0.25000000 1.0
Na Na2 1 0.00000000 0.57025700 0.75000000 1.0
Na Na3 1 0.50000000 0.92974300 0.25000000 1.0
In In4 1 0.00000000 0.14027500 0.44726900 1.0
In In5 1 0.50000000 0.35972500 0.55273100 1.0
In In6 1 0.50000000 0.35972500 0.94726900 1.0
In In7 1 0.00000000 0.14027500 0.05273100 1.0
In In8 1 0.50000000 0.64027500 0.44726900 1.0
In In9 1 0.00000000 0.85972500 0.55273100 1.0
In In10 1 0.00000000 0.85972500 0.94726900 1.0
In In11 1 0.50000000 0.64027500 0.05273100 1.0
Au Au12 1 0.00000000 0.28429200 0.75000000 1.0
Au Au13 1 0.50000000 0.21570800 0.25000000 1.0
Au Au14 1 0.50000000 0.78429200 0.75000000 1.0
Au Au15 1 0.00000000 0.71570800 0.25000000 1.0
| [
[
2.2995600003895915,
0.7358581882156497,
6.036723
],
[
-4.3300967802279525e-16,
4.5010448123084945,
2.012241000000001
],
[
-3.3194052660789237e-16,
1.4692131367970485,
0.42442992068400004
],
[
2.2995600003895915,
3.767689863727095,
7.6245340793160015
],... | [
[
4.599120000779184,
0,
1.3028246629682636e-15
],
[
-2.2995600003895924,
5.236903000524144,
3.502207717555077e-16
],
[
0,
0,
8.048964
]
] | [
11,
11,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | -0.288682 | 0 | 0 | 63 | 63 | [
"Au",
"In",
"Na"
] |
mp-1215184 | mp-1215184 | ZrTiCN | # generated using pymatgen
data_ZrTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49619942
_cell_length_b 5.49619942
_cell_length_c 5.49619946
_cell_angle_alpha 33.65217158
_cell_angle_beta 33.65217158
_cell_angle_gamma 33.65217689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiCN
_chemical_formula_sum 'Zr1 Ti1 C1 N1'
_cell_volume 45.42056601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25040600 0.25040600 0.25040600 1
Ti Ti1 1 0.74869900 0.74869900 0.74869900 1
C C2 1 0.00587800 0.00587800 0.00587800 1
N N3 1 0.49501700 0.49501700 0.49501700 1
| # generated using pymatgen
data_ZrTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18194376
_cell_length_b 3.18194376
_cell_length_c 15.54025666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiCN
_chemical_formula_sum 'Zr3 Ti3 C3 N3'
_cell_volume 136.26170465
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.25040600 1.0
Zr Zr1 1 0.66666667 0.33333333 0.58373933 1.0
Zr Zr2 1 0.33333333 0.66666667 0.91707267 1.0
Ti Ti3 1 0.66666667 0.33333333 0.08203233 1.0
Ti Ti4 1 0.33333333 0.66666667 0.41536567 1.0
Ti Ti5 1 0.00000000 0.00000000 0.74869900 1.0
C C6 1 0.00000000 0.00000000 0.00587800 1.0
C C7 1 0.66666667 0.33333333 0.33921133 1.0
C C8 1 0.33333333 0.66666667 0.67254467 1.0
N N9 1 0.33333333 0.66666667 0.16168367 1.0
N N10 1 0.00000000 0.00000000 0.49501700 1.0
N N11 1 0.66666667 0.33333333 0.82835033 1.0
| [
[
1.1091241256898292,
0.6794306959740516,
1.8286382272101394
],
[
3.3162149620210752,
2.031457244016024,
5.522809112056996
],
[
0.026035444880732957,
0.01594887355309168,
5.410107573518291
],
[
2.192580438674002,
1.343137723652736,
3.7421526847982123
]
] | [
[
3.0457175310076927,
0,
0.9210696491945461
],
[
1.3835857831694005,
2.713316358130602,
0.9210696491945461
],
[
0,
0,
5.49619946
]
] | [
40,
22,
6,
7
] | [
1,
1,
1
] | -1.322942 | 0 | 0.061225 | 160 | 160 | [
"C",
"N",
"Ti",
"Zr"
] |
mp-862843 | mp-862843 | PaZnRu2 | # generated using pymatgen
data_PaZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59124009
_cell_length_b 4.59124009
_cell_length_c 4.59124009
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnRu2
_chemical_formula_sum 'Pa1 Zn1 Ru2'
_cell_volume 68.43448657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PaZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49299400
_cell_length_b 6.49299400
_cell_length_c 6.49299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnRu2
_chemical_formula_sum 'Pa4 Zn4 Ru8'
_cell_volume 273.73794672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.650753701875702,
1.8743659178516527,
4.59124009
],
[
0,
0,
0
],
[
3.9761305528135527,
2.8115488767774792,
6.886860135000001
],
[
1.3253768509378512,
0.9371829589258271,
2.2956200449999997
]
] | [
[
3.9761305528135527,
0,
2.2956200450000006
],
[
1.325376850937851,
3.7487318357033055,
2.2956200450000006
],
[
0,
0,
4.59124009
]
] | [
91,
30,
44,
44
] | [
1,
1,
1
] | -0.390574 | 0 | 0 | 225 | 225 | [
"Pa",
"Zn",
"Ru"
] |
mp-849287 | mp-849287 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66361100
_cell_length_b 5.53686317
_cell_length_c 7.55285596
_cell_angle_alpha 84.76705741
_cell_angle_beta 88.37520768
_cell_angle_gamma 88.70868074
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 194.09822314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51860400 0.83462700 0.66987400 1
V V1 1 0.49301400 0.50898200 0.99697400 1
V V2 1 0.52255100 0.17918600 0.34027800 1
V V3 1 0.99899500 0.32058600 0.67436200 1
V V4 1 0.97277800 0.65295100 0.31952600 1
V V5 1 0.99413700 0.00927300 0.98531100 1
O O6 1 0.80511800 0.37261300 0.43634200 1
O O7 1 0.80103700 0.70954600 0.09600800 1
O O8 1 0.79890600 0.01996100 0.77170600 1
O O9 1 0.68924200 0.20522500 0.10886300 1
O O10 1 0.69623100 0.51746000 0.77880100 1
O O11 1 0.71601200 0.86662200 0.42461500 1
O O12 1 0.30966400 0.13682400 0.55156700 1
O O13 1 0.29803000 0.47717900 0.23651100 1
O O14 1 0.29262400 0.79588200 0.90449700 1
O O15 1 0.19993500 0.29030000 0.91044600 1
F F16 1 0.19503200 0.96776400 0.22837500 1
F F17 1 0.19809100 0.63501900 0.56594400 1
| # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66361100
_cell_length_b 5.53686317
_cell_length_c 7.55285596
_cell_angle_alpha 84.76705741
_cell_angle_beta 88.37520768
_cell_angle_gamma 88.70868074
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 194.09822307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51860400 0.83462700 0.66987400 1.0
V V1 1 0.49301400 0.50898200 0.99697400 1.0
V V2 1 0.52255100 0.17918600 0.34027800 1.0
V V3 1 0.99899500 0.32058600 0.67436200 1.0
V V4 1 0.97277800 0.65295100 0.31952600 1.0
V V5 1 0.99413700 0.00927300 0.98531100 1.0
O O6 1 0.80511800 0.37261300 0.43634200 1.0
O O7 1 0.80103700 0.70954600 0.09600800 1.0
O O8 1 0.79890600 0.01996100 0.77170600 1.0
O O9 1 0.68924200 0.20522500 0.10886300 1.0
O O10 1 0.69623100 0.51746000 0.77880100 1.0
O O11 1 0.71601200 0.86662200 0.42461500 1.0
O O12 1 0.30966400 0.13682400 0.55156700 1.0
O O13 1 0.29803000 0.47717900 0.23651100 1.0
O O14 1 0.29262400 0.79588200 0.90449700 1.0
O O15 1 0.19993500 0.29030000 0.91044600 1.0
F F16 1 0.19503200 0.96776400 0.22837500 1.0
F F17 1 0.19809100 0.63501900 0.56594400 1.0
| [
[
2.50982439813619,
4.601030549200502,
5.54951699261675
],
[
2.3545455519454914,
2.8058542690245702,
7.852224718167627
],
[
2.455795521832161,
0.9877948592473539,
2.7296563461723076
],
[
4.692476886241887,
1.767287638245578,
5.387351873087414
],
[
... | [
[
4.661735946479713,
0,
0.13223284244048777
],
[
0.11050384105477672,
5.5126787765079515,
0.5049904666955468
],
[
0,
0,
7.55285596
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.57907 | 0.4449 | 0.027908 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1113012 | mp-1113012 | Cs2LiMoCl6 | # generated using pymatgen
data_Cs2LiMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32499127
_cell_length_b 7.32499127
_cell_length_c 7.32499127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiMoCl6
_chemical_formula_sum 'Cs2 Li1 Mo1 Cl6'
_cell_volume 277.91138378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76048200 0.23951800 0.23951800 1
Cl Cl5 1 0.23951800 0.23951800 0.76048200 1
Cl Cl6 1 0.23951800 0.76048200 0.76048200 1
Cl Cl7 1 0.23951800 0.76048200 0.23951800 1
Cl Cl8 1 0.76048200 0.23951800 0.76048200 1
Cl Cl9 1 0.76048200 0.76048200 0.23951800 1
| # generated using pymatgen
data_Cs2LiMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35910200
_cell_length_b 10.35910200
_cell_length_c 10.35910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiMoCl6
_chemical_formula_sum 'Cs8 Li4 Mo4 Cl24'
_cell_volume 1111.64553457
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23951800 0.00000000 1.0
Cl Cl17 1 0.73951800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76048200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73951800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26048200 1.0
Cl Cl21 1 0.76048200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73951800 0.50000000 1.0
Cl Cl23 1 0.73951800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26048200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23951800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76048200 1.0
Cl Cl27 1 0.76048200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23951800 0.50000000 1.0
Cl Cl29 1 0.23951800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76048200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23951800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76048200 1.0
Cl Cl33 1 0.26048200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73951800 0.00000000 1.0
Cl Cl35 1 0.23951800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26048200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73951800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26048200 1.0
Cl Cl39 1 0.26048200 0.50000000 0.00000000 1.0
| [
[
2.1145428407730797,
1.495207581820113,
3.662495635000001
],
[
6.343628522319237,
4.485622745460331,
10.987486905
],
[
4.229085681546158,
2.990415163640222,
7.324991270000001
],
[
0,
0,
0
],
[
3.1274849850456516,
4.548313808950885,
5.41696... | [
[
6.3436285223192375,
0,
3.662495635000001
],
[
2.1145428407730775,
5.980830327280441,
3.6624956350000004
],
[
0,
0,
7.324991269999999
]
] | [
55,
55,
3,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.887269 | 1.6394 | 0.033437 | 225 | 225 | [
"Cl",
"Cs",
"Li",
"Mo"
] |
mp-10288 | mp-10288 | LaCuTeS | # generated using pymatgen
data_LaCuTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78923100
_cell_length_b 6.49873900
_cell_length_c 7.52291503
_cell_angle_alpha 85.47923580
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuTeS
_chemical_formula_sum 'La4 Cu4 Te4 S4'
_cell_volume 379.62654071
_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 0.52802200 0.35697900 0.27529300 1
La La1 1 0.02802200 0.64302100 0.22470700 1
La La2 1 0.47197800 0.64302100 0.72470700 1
La La3 1 0.97197800 0.35697900 0.77529300 1
Cu Cu4 1 0.34214000 0.07019700 0.95830100 1
Cu Cu5 1 0.15786000 0.07019700 0.45830100 1
Cu Cu6 1 0.65786000 0.92980300 0.04169900 1
Cu Cu7 1 0.84214000 0.92980300 0.54169900 1
Te Te8 1 0.89349000 0.12291700 0.22141200 1
Te Te9 1 0.39349000 0.87708300 0.27858800 1
Te Te10 1 0.60651000 0.12291700 0.72141200 1
Te Te11 1 0.10651000 0.87708300 0.77858800 1
S S12 1 0.72860000 0.59245200 0.99985400 1
S S13 1 0.22860000 0.40754800 0.50014600 1
S S14 1 0.77140000 0.59245200 0.49985400 1
S S15 1 0.27140000 0.40754800 0.00014600 1
| # generated using pymatgen
data_LaCuTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49873900
_cell_length_b 7.78923100
_cell_length_c 7.52291503
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.52076420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuTeS
_chemical_formula_sum 'La4 Cu4 Te4 S4'
_cell_volume 379.62654049
_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 0.64302100 0.47197800 0.27529300 1.0
La La1 1 0.35697900 0.97197800 0.22470700 1.0
La La2 1 0.35697900 0.52802200 0.72470700 1.0
La La3 1 0.64302100 0.02802200 0.77529300 1.0
Cu Cu4 1 0.92980300 0.65786000 0.95830100 1.0
Cu Cu5 1 0.92980300 0.84214000 0.45830100 1.0
Cu Cu6 1 0.07019700 0.34214000 0.04169900 1.0
Cu Cu7 1 0.07019700 0.15786000 0.54169900 1.0
Te Te8 1 0.87708300 0.10651000 0.22141200 1.0
Te Te9 1 0.12291700 0.60651000 0.27858800 1.0
Te Te10 1 0.87708300 0.39349000 0.72141200 1.0
Te Te11 1 0.12291700 0.89349000 0.77858800 1.0
S S12 1 0.40754800 0.27140000 0.99985400 1.0
S S13 1 0.59245200 0.77140000 0.50014600 1.0
S S14 1 0.40754800 0.22860000 0.49985400 1.0
S S15 1 0.59245200 0.72860000 0.00014600 1.0
| [
[
4.015588188748119,
2.0645626052140416,
3.6763456689179996
],
[
2.1866713116444063,
1.6851923925774779,
7.570961168918
],
[
1.8901918120369303,
5.434947390368997,
4.112885331082
],
[
3.7191086891406426,
5.814317603005561,
0.21826983108199968
],
[
... | [
[
6.498739,
0,
3.979329957422035e-16
],
[
-0.5929589992149518,
7.499509995583039,
4.606456905873507e-16
],
[
0,
0,
7.789231
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
52,
52,
52,
52,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.561839 | 0.5769 | 0 | 14 | 14 | [
"Cu",
"La",
"S",
"Te"
] |
mp-754300 | mp-754300 | HoBiO3 | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12732323
_cell_length_b 6.12732323
_cell_length_c 6.12732411
_cell_angle_alpha 58.51664743
_cell_angle_beta 58.51664743
_cell_angle_gamma 58.51664936
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiO3
_chemical_formula_sum 'Ho2 Bi2 O6'
_cell_volume 157.14701425
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85815000 0.85815000 0.85815000 1
Ho Ho1 1 0.14185000 0.14185000 0.14185000 1
Bi Bi2 1 0.64341500 0.64341500 0.64341500 1
Bi Bi3 1 0.35658500 0.35658500 0.35658500 1
O O4 1 0.21853400 0.54415500 0.98780600 1
O O5 1 0.01219400 0.78146600 0.45584500 1
O O6 1 0.45584500 0.01219400 0.78146600 1
O O7 1 0.54415500 0.98780600 0.21853400 1
O O8 1 0.98780600 0.21853400 0.54415500 1
O O9 1 0.78146600 0.45584500 0.01219400 1
| # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98943412
_cell_length_b 5.98943412
_cell_length_c 15.17487652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiO3
_chemical_formula_sum 'Ho6 Bi6 O18'
_cell_volume 471.44103579
_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
Ho Ho0 1 0.00000000 0.00000000 0.14185000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.19148333 1.0
Ho Ho2 1 0.66666667 0.33333333 0.47518333 1.0
Ho Ho3 1 0.33333333 0.66666667 0.52481667 1.0
Ho Ho4 1 0.33333333 0.66666667 0.80851667 1.0
Ho Ho5 1 0.00000000 0.00000000 0.85815000 1.0
Bi Bi6 1 0.33333333 0.66666667 0.02325167 1.0
Bi Bi7 1 0.33333333 0.66666667 0.31008167 1.0
Bi Bi8 1 0.00000000 0.00000000 0.35658500 1.0
Bi Bi9 1 0.00000000 0.00000000 0.64341500 1.0
Bi Bi10 1 0.66666667 0.33333333 0.68991833 1.0
Bi Bi11 1 0.66666667 0.33333333 0.97674833 1.0
O O12 1 0.92902567 0.30170233 0.08316833 1.0
O O13 1 0.29399000 0.26235900 0.25016500 1.0
O O14 1 0.96836900 0.70601000 0.25016500 1.0
O O15 1 0.69829767 0.62732333 0.08316833 1.0
O O16 1 0.37267667 0.07097433 0.08316833 1.0
O O17 1 0.73764100 0.03163100 0.25016500 1.0
O O18 1 0.59569233 0.63503567 0.41650167 1.0
O O19 1 0.96065667 0.59569233 0.58349833 1.0
O O20 1 0.63503567 0.03934333 0.58349833 1.0
O O21 1 0.36496433 0.96065667 0.41650167 1.0
O O22 1 0.03934333 0.40430767 0.41650167 1.0
O O23 1 0.40430767 0.36496433 0.58349833 1.0
O O24 1 0.26235900 0.96836900 0.74983500 1.0
O O25 1 0.62732333 0.92902567 0.91683167 1.0
O O26 1 0.30170233 0.37267667 0.91683167 1.0
O O27 1 0.03163100 0.29399000 0.74983500 1.0
O O28 1 0.70601000 0.73764100 0.74983500 1.0
O O29 1 0.07097433 0.69829767 0.91683167 1.0
| [
[
6.022520923325942,
4.211963589816256,
7.631650011286814
],
[
0.9955073040538193,
0.6962268079187041,
4.350323328190916
],
[
4.515504631919549,
3.158003324758639,
4.194380627277463
],
[
2.5025235954602123,
1.7501870729763207,
7.787592712200267
],
[
... | [
[
5.225331874170875,
0,
2.9273246147388634
],
[
1.7926963532088864,
4.90819039773496,
2.9273246147388634
],
[
0,
0,
6.12732411
]
] | [
67,
67,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.788017 | 2.6003 | 0.04968 | 148 | 148 | [
"Bi",
"Ho",
"O"
] |
mp-21282 | mp-21282 | Na2SO3 | # generated using pymatgen
data_Na2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52276407
_cell_length_b 5.52276407
_cell_length_c 6.19934800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SO3
_chemical_formula_sum 'Na4 S2 O6'
_cell_volume 163.75313581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.66587600 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.66666700 0.33333300 0.33412400 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.16486100 1
S S5 1 0.66666700 0.33333300 0.83513900 1
O O6 1 0.73844100 0.12077200 0.73479200 1
O O7 1 0.38233100 0.26155900 0.73479200 1
O O8 1 0.87922800 0.61766900 0.73479200 1
O O9 1 0.26155900 0.87922800 0.26520800 1
O O10 1 0.12077200 0.38233100 0.26520800 1
O O11 1 0.61766900 0.73844100 0.26520800 1
| # generated using pymatgen
data_Na2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52276407
_cell_length_b 5.52276407
_cell_length_c 6.19934800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SO3
_chemical_formula_sum 'Na4 S2 O6'
_cell_volume 163.75313732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.66587600 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.33412400 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.16486100 1.0
S S5 1 0.66666667 0.33333333 0.83513900 1.0
O O6 1 0.73844100 0.12077200 0.73479200 1.0
O O7 1 0.38233100 0.26155900 0.73479200 1.0
O O8 1 0.87922800 0.61766900 0.73479200 1.0
O O9 1 0.26155900 0.87922800 0.26520800 1.0
O O10 1 0.12077200 0.38233100 0.26520800 1.0
O O11 1 0.61766900 0.73844100 0.26520800 1.0
| [
[
2.7613820016093804,
1.5942846676686742,
2.0713509511520014
],
[
0,
0,
3.099674
],
[
4.0876665039629803e-16,
3.1885693353373483,
4.127997048848001
],
[
0,
0,
0
],
[
2.7613820016093804,
1.5942846676686742,
5.177317289372001
],
[
4.0... | [
[
5.52276400321876,
0,
1.5644717141382979e-15
],
[
-2.7613820016093804,
4.782854003006023,
3.3817176703857544e-16
],
[
0,
0,
6.199348
]
] | [
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.110623 | 5.0166 | 0.040612 | 147 | 147 | [
"Na",
"O",
"S"
] |
mp-1207396 | mp-1207396 | Zr2FeB2Ru5 | # generated using pymatgen
data_Zr2FeB2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35611700
_cell_length_b 9.35611700
_cell_length_c 3.07790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeB2Ru5
_chemical_formula_sum 'Zr4 Fe2 B4 Ru10'
_cell_volume 269.43051519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67553100 0.17553100 0.00000000 1
Zr Zr1 1 0.32446900 0.82446900 0.00000000 1
Zr Zr2 1 0.17553100 0.32446900 0.00000000 1
Zr Zr3 1 0.82446900 0.67553100 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.12430200 0.62430200 0.00000000 1
B B7 1 0.87569800 0.37569800 0.00000000 1
B B8 1 0.62430200 0.87569800 0.00000000 1
B B9 1 0.37569800 0.12430200 0.00000000 1
Ru Ru10 1 0.21353100 0.07021400 0.50000000 1
Ru Ru11 1 0.78646900 0.92978600 0.50000000 1
Ru Ru12 1 0.07021400 0.78646900 0.50000000 1
Ru Ru13 1 0.71353100 0.42978600 0.50000000 1
Ru Ru14 1 0.92978600 0.21353100 0.50000000 1
Ru Ru15 1 0.28646900 0.57021400 0.50000000 1
Ru Ru16 1 0.57021400 0.71353100 0.50000000 1
Ru Ru17 1 0.42978600 0.28646900 0.50000000 1
Ru Ru18 1 0.50000000 0.00000000 0.50000000 1
Ru Ru19 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Zr2FeB2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35611700
_cell_length_b 9.35611700
_cell_length_c 3.07790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeB2Ru5
_chemical_formula_sum 'Zr4 Fe2 B4 Ru10'
_cell_volume 269.43051519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17553100 0.67553100 0.00000000 1.0
Zr Zr1 1 0.82446900 0.32446900 0.00000000 1.0
Zr Zr2 1 0.32446900 0.17553100 0.00000000 1.0
Zr Zr3 1 0.67553100 0.82446900 0.00000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.62430200 0.12430200 0.00000000 1.0
B B7 1 0.37569800 0.87569800 0.00000000 1.0
B B8 1 0.87569800 0.62430200 0.00000000 1.0
B B9 1 0.12430200 0.37569800 0.00000000 1.0
Ru Ru10 1 0.07021400 0.21353100 0.50000000 1.0
Ru Ru11 1 0.92978600 0.78646900 0.50000000 1.0
Ru Ru12 1 0.78646900 0.07021400 0.50000000 1.0
Ru Ru13 1 0.42978600 0.71353100 0.50000000 1.0
Ru Ru14 1 0.21353100 0.92978600 0.50000000 1.0
Ru Ru15 1 0.57021400 0.28646900 0.50000000 1.0
Ru Ru16 1 0.71353100 0.57021400 0.50000000 1.0
Ru Ru17 1 0.28646900 0.42978600 0.50000000 1.0
Ru Ru18 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru19 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
-3.870096406302661e-16,
6.3203470731269995,
1.6422885731270003
],
[
3.077907,
3.035769926873,
7.7138284268729995
],
[
-1.0056117221781268e-16,
1.6422885731269998,
3.035769926873
],
[
3.0779069999999997,
7.7138284268729995,
6.320347073127
],
[
0,
... | [
[
3.077907,
0,
1.8846744778116164e-16
],
[
-5.728969368249068e-16,
9.356117,
5.728969368249068e-16
],
[
0,
0,
9.356117
]
] | [
40,
40,
40,
40,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.427547 | 0 | 0.005097 | 127 | 127 | [
"B",
"Fe",
"Ru",
"Zr"
] |
mp-15900 | mp-15900 | Sr3Sc2Cu2S2O5 | # generated using pymatgen
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39607482
_cell_length_b 13.39607482
_cell_length_c 13.39607482
_cell_angle_alpha 162.41089532
_cell_angle_beta 162.41089532
_cell_angle_gamma 24.97443070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sc2Cu2S2O5
_chemical_formula_sum 'Sr3 Sc2 Cu2 S2 O5'
_cell_volume 219.46460362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.64488100 0.64488100 0.00000000 1
Sr Sr2 1 0.35511900 0.35511900 0.00000000 1
Sc Sc3 1 0.92370900 0.92370900 0.00000000 1
Sc Sc4 1 0.07629100 0.07629100 0.00000000 1
Cu Cu5 1 0.75000000 0.25000000 0.50000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
S S7 1 0.80081900 0.80081900 0.00000000 1
S S8 1 0.19918100 0.19918100 0.00000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.91328100 0.41328100 0.50000000 1
O O11 1 0.41328100 0.91328100 0.50000000 1
O O12 1 0.58671900 0.08671900 0.50000000 1
O O13 1 0.08671900 0.58671900 0.50000000 1
| # generated using pymatgen
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09630200
_cell_length_b 4.09630200
_cell_length_c 26.15836199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sc2Cu2S2O5
_chemical_formula_sum 'Sr6 Sc4 Cu4 S4 O10'
_cell_volume 438.92920711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.85511900 1.0
Sr Sr2 1 0.00000000 0.00000000 0.64488100 1.0
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.35511900 1.0
Sr Sr5 1 0.50000000 0.50000000 0.14488100 1.0
Sc Sc6 1 0.50000000 0.50000000 0.57629100 1.0
Sc Sc7 1 0.00000000 0.00000000 0.92370900 1.0
Sc Sc8 1 0.00000000 0.00000000 0.07629100 1.0
Sc Sc9 1 0.50000000 0.50000000 0.42370900 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.25000000 1.0
S S14 1 0.50000000 0.50000000 0.69918100 1.0
S S15 1 0.00000000 0.00000000 0.80081900 1.0
S S16 1 0.00000000 0.00000000 0.19918100 1.0
S S17 1 0.50000000 0.50000000 0.30081900 1.0
O O18 1 0.00000000 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.00000000 0.58671900 1.0
O O20 1 0.00000000 0.50000000 0.58671900 1.0
O O21 1 0.50000000 0.00000000 0.91328100 1.0
O O22 1 0.00000000 0.50000000 0.91328100 1.0
O O23 1 0.50000000 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.50000000 0.08671900 1.0
O O25 1 0.50000000 0.00000000 0.08671900 1.0
O O26 1 0.00000000 0.50000000 0.41328100 1.0
O O27 1 0.50000000 0.00000000 0.41328100 1.0
| [
[
1.975623709304632,
2.0234908471272086,
-0.6262912940474125
],
[
2.548084386560161,
2.6098216019724827,
3.0739067199996652
],
[
1.4031630320491035,
1.437160092281934,
9.069585511905517
],
[
3.6498028017961452,
3.7382334138180533,
10.19505312194828
],
... | [
[
4.048141461174583,
0,
-0.6262912938216029
],
[
-0.09689404256531908,
4.046981694254416,
-0.6262912942732219
],
[
0,
0,
13.39607482
]
] | [
38,
38,
38,
21,
21,
29,
29,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.723189 | 1.6388 | 0.041168 | 139 | 139 | [
"Cu",
"O",
"S",
"Sc",
"Sr"
] |
mp-1212521 | mp-1212521 | GdSBr | # generated using pymatgen
data_GdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96979700
_cell_length_b 6.82156900
_cell_length_c 6.83969742
_cell_angle_alpha 80.74757696
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSBr
_chemical_formula_sum 'Gd4 S4 Br4'
_cell_volume 320.96217719
_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
Gd Gd0 1 0.96466500 0.78960100 0.31870400 1
Gd Gd1 1 0.03533500 0.21039900 0.68129600 1
Gd Gd2 1 0.46466500 0.71039900 0.68129600 1
Gd Gd3 1 0.53533500 0.28960100 0.31870400 1
S S4 1 0.73978700 0.99184800 0.55431100 1
S S5 1 0.26021300 0.00815200 0.44568900 1
S S6 1 0.23978700 0.50815200 0.44568900 1
S S7 1 0.76021300 0.49184800 0.55431100 1
Br Br8 1 0.61602500 0.71266800 0.08469000 1
Br Br9 1 0.38397500 0.28733200 0.91531000 1
Br Br10 1 0.11602500 0.78733200 0.91531000 1
Br Br11 1 0.88397500 0.21266800 0.08469000 1
| # generated using pymatgen
data_GdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82156900
_cell_length_b 6.96979700
_cell_length_c 6.83969742
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.25242304
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSBr
_chemical_formula_sum 'Gd4 S4 Br4'
_cell_volume 320.96217723
_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
Gd Gd0 1 0.21039900 0.96466500 0.31870400 1.0
Gd Gd1 1 0.78960100 0.03533500 0.68129600 1.0
Gd Gd2 1 0.28960100 0.46466500 0.68129600 1.0
Gd Gd3 1 0.71039900 0.53533500 0.31870400 1.0
S S4 1 0.00815200 0.73978700 0.55431100 1.0
S S5 1 0.99184800 0.26021300 0.44568900 1.0
S S6 1 0.49184800 0.23978700 0.44568900 1.0
S S7 1 0.50815200 0.76021300 0.55431100 1.0
Br Br8 1 0.28733200 0.61602500 0.08469000 1.0
Br Br9 1 0.71266800 0.38397500 0.91531000 1.0
Br Br10 1 0.21266800 0.11602500 0.91531000 1.0
Br Br11 1 0.78733200 0.88397500 0.08469000 1.0
| [
[
1.0847674079896896,
2.1514782801363697,
0.24627777699500025
],
[
4.637085592081502,
4.599231720793551,
6.723519223005001
],
[
1.226301092081502,
4.599231720793551,
3.7311762769950003
],
[
4.495551907989689,
2.151478280136369,
3.2386207230050004
],
[
... | [
[
6.821569,
0,
4.1770063205064057e-16
],
[
-1.0997159999288093,
6.75071000092992,
4.188106776269705e-16
],
[
0,
0,
6.969797
]
] | [
64,
64,
64,
64,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.34799 | 1.6637 | 0.005435 | 14 | 14 | [
"Br",
"Gd",
"S"
] |
mp-753506 | mp-753506 | LiBiS2 | # generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00434100
_cell_length_b 4.00434100
_cell_length_c 5.44703100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiS2
_chemical_formula_sum 'Li1 Bi1 S2'
_cell_volume 87.34176314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00434100
_cell_length_b 4.00434100
_cell_length_c 5.44703100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiS2
_chemical_formula_sum 'Li1 Bi1 S2'
_cell_volume 87.34176314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.50000000 0.50000000 0.00000000 1.0
S S3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0021705,
2.0021705,
2.7235155000000004
],
[
2.0021705,
2.0021705,
2.451951694172256e-16
],
[
0,
0,
2.7235155
]
] | [
[
4.004341,
0,
2.451951694172256e-16
],
[
-2.451951694172256e-16,
4.004341,
2.451951694172256e-16
],
[
0,
0,
5.447031
]
] | [
3,
83,
16,
16
] | [
1,
1,
1
] | -0.920619 | 0.209 | 0.066112 | 123 | 123 | [
"Li",
"Bi",
"S"
] |
mp-11576 | mp-11576 | YbTl | # generated using pymatgen
data_YbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85987500
_cell_length_b 3.85987500
_cell_length_c 3.85987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTl
_chemical_formula_sum 'Yb1 Tl1'
_cell_volume 57.50686883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_YbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85987500
_cell_length_b 3.85987500
_cell_length_c 3.85987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTl
_chemical_formula_sum 'Yb1 Tl1'
_cell_volume 57.50686883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9299374999999999,
1.9299375,
1.9299375000000003
],
[
0,
0,
0
]
] | [
[
3.859875,
0,
2.3634917819294453e-16
],
[
-2.3634917819294453e-16,
3.859875,
2.3634917819294453e-16
],
[
0,
0,
3.859875
]
] | [
70,
81
] | [
1,
1,
1
] | -0.486335 | 0 | 0 | 221 | 221 | [
"Yb",
"Tl"
] |
mp-962 | mp-962 | SmZn2 | # generated using pymatgen
data_SmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74776266
_cell_length_b 5.74776266
_cell_length_c 5.74776266
_cell_angle_alpha 133.27471386
_cell_angle_beta 100.68868944
_cell_angle_gamma 97.41355844
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2
_chemical_formula_sum 'Sm2 Zn4'
_cell_volume 126.84640878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21638400 0.46638400 0.75000000 1
Sm Sm1 1 0.78361600 0.53361600 0.25000000 1
Zn Zn2 1 0.21483100 0.16573400 0.04909600 1
Zn Zn3 1 0.78516900 0.83426600 0.95090400 1
Zn Zn4 1 0.61663800 0.16573400 0.45090400 1
Zn Zn5 1 0.38336200 0.83426600 0.54909600 1
| # generated using pymatgen
data_SmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55854400
_cell_length_b 7.33612400
_cell_length_c 7.58604400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2
_chemical_formula_sum 'Sm4 Zn8'
_cell_volume 253.69281777
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.75000000 0.46638400 1.0
Sm Sm1 1 0.00000000 0.25000000 0.53361600 1.0
Sm Sm2 1 0.50000000 0.25000000 0.96638400 1.0
Sm Sm3 1 0.50000000 0.75000000 0.03361600 1.0
Zn Zn4 1 0.00000000 0.04909650 0.16573450 1.0
Zn Zn5 1 0.00000000 0.95090350 0.83426550 1.0
Zn Zn6 1 0.50000000 0.95090350 0.66573450 1.0
Zn Zn7 1 0.50000000 0.04909650 0.33426550 1.0
Zn Zn8 1 0.50000000 0.54909650 0.66573450 1.0
Zn Zn9 1 0.50000000 0.45090350 0.33426550 1.0
Zn Zn10 1 0.00000000 0.45090350 0.16573450 1.0
Zn Zn11 1 0.00000000 0.54909650 0.83426550 1.0
| [
[
2.5252919954494852,
1.4956670262040477,
5.649465157990428
],
[
3.681846087160846,
3.777896616905114,
2.9720382249551056
],
[
2.480021321337529,
4.658465726904195,
5.754272681096691
],
[
3.7271167612728027,
0.6150979162049666,
2.8672307018488423
],
[
... | [
[
4.1848043476531664,
0,
1.8076880208360846
],
[
2.022333734957165,
5.273563643109162,
1.066052701427892
],
[
0,
0,
5.747762660681556
]
] | [
62,
62,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.377042 | 0 | 0 | 74 | 74 | [
"Sm",
"Zn"
] |
mp-1038975 | mp-1038975 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24930913
_cell_length_b 3.24930913
_cell_length_c 9.78384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998228
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 89.45860318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.62897400 1
Mg Mg1 1 0.66666700 0.33333300 0.37102600 1
Cd Cd2 1 0.66666700 0.33333300 0.87406500 1
Cd Cd3 1 0.33333300 0.66666700 0.12593500 1
| # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24930913
_cell_length_b 3.24930913
_cell_length_c 9.78384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 89.45858722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.62897400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.37102600 1.0
Cd Cd2 1 0.66666667 0.33333333 0.87406500 1.0
Cd Cd3 1 0.33333333 0.66666667 0.12593500 1.0
| [
[
1.6246550001437317,
0.9379946666994392,
3.63005901984
],
[
1.6648238345591745e-16,
1.8759893333988777,
6.15378098016
],
[
1.6648238345591745e-16,
1.8759893333988777,
1.2321278904000006
],
[
1.6246550001437317,
0.9379946666994392,
8.5517121096
]
] | [
[
3.2493100002874646,
0,
9.2045460985726e-16
],
[
-1.6246550001437328,
2.8139840000983174,
1.9896280127473858e-16
],
[
0,
0,
9.78384
]
] | [
12,
12,
48,
48
] | [
1,
1,
1
] | -0.022271 | 0 | 0.07666 | 164 | 164 | [
"Mg",
"Cd"
] |
mp-1104174 | mp-1104174 | K4(NiO2)3 | # generated using pymatgen
data_K4(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48305553
_cell_length_b 5.48305553
_cell_length_c 7.91456511
_cell_angle_alpha 88.84025256
_cell_angle_beta 88.84025256
_cell_angle_gamma 68.44965072
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4(NiO2)3
_chemical_formula_sum 'K4 Ni3 O6'
_cell_volume 221.24301331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.67521000 0.67521000 0.62569200 1
K K1 1 0.32479000 0.32479000 0.37430800 1
K K2 1 0.65216200 0.65216200 0.10901300 1
K K3 1 0.34783800 0.34783800 0.89098700 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.96608700 0.96608700 0.33080200 1
Ni Ni6 1 0.03391300 0.03391300 0.66919800 1
O O7 1 0.13356600 0.73352900 0.15755300 1
O O8 1 0.73352900 0.13356600 0.15755300 1
O O9 1 0.86643400 0.26647100 0.84244700 1
O O10 1 0.26647100 0.86643400 0.84244700 1
O O11 1 0.19677600 0.80322400 0.50000000 1
O O12 1 0.80322400 0.19677600 0.50000000 1
| # generated using pymatgen
data_K4(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06718587
_cell_length_b 6.16779799
_cell_length_c 7.91456511
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.40267569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4(NiO2)3
_chemical_formula_sum 'K8 Ni6 O12'
_cell_volume 442.48602556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.32479000 0.00000000 0.62569200 1.0
K K1 1 0.67521000 0.00000000 0.37430800 1.0
K K2 1 0.34783800 0.00000000 0.10901300 1.0
K K3 1 0.65216200 0.00000000 0.89098700 1.0
K K4 1 0.82479000 0.50000000 0.62569200 1.0
K K5 1 0.17521000 0.50000000 0.37430800 1.0
K K6 1 0.84783800 0.50000000 0.10901300 1.0
K K7 1 0.15216200 0.50000000 0.89098700 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.03391300 0.00000000 0.33080200 1.0
Ni Ni10 1 0.96608700 0.00000000 0.66919800 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.53391300 0.50000000 0.33080200 1.0
Ni Ni13 1 0.46608700 0.50000000 0.66919800 1.0
O O14 1 0.56645250 0.29998150 0.15755300 1.0
O O15 1 0.56645250 0.70001850 0.15755300 1.0
O O16 1 0.43354750 0.70001850 0.84244700 1.0
O O17 1 0.43354750 0.29998150 0.84244700 1.0
O O18 1 0.50000000 0.30322400 0.50000000 1.0
O O19 1 0.50000000 0.69677600 0.50000000 1.0
O O20 1 0.06645250 0.79998150 0.15755300 1.0
O O21 1 0.06645250 0.20001850 0.15755300 1.0
O O22 1 0.93354750 0.20001850 0.84244700 1.0
O O23 1 0.93354750 0.79998150 0.84244700 1.0
O O24 1 0.00000000 0.80322400 0.50000000 1.0
O O25 1 0.00000000 0.19677600 0.50000000 1.0
| [
[
2.434017562797518,
1.6561950683363766,
3.034573609201041
],
[
5.060109604903204,
3.443084676533775,
5.101945908284292
],
[
2.6067422057586835,
1.7737232678961437,
7.128978800854453
],
[
4.887384961942038,
3.325556476974008,
1.00754071663088
],
[
... | [
[
5.481932324036211,
0,
0.1109772037426666
],
[
2.012194843664511,
5.0992797448701515,
0.11097720374266658
],
[
0,
0,
7.91456511
]
] | [
19,
19,
19,
19,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.261841 | 0.665 | 0.019109 | 12 | 12 | [
"K",
"Ni",
"O"
] |
mp-776488 | mp-776488 | LiMnOF2 | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60130259
_cell_length_b 6.60129505
_cell_length_c 5.32091288
_cell_angle_alpha 83.65055063
_cell_angle_beta 96.34956014
_cell_angle_gamma 94.69121121
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li4 Mn4 O4 F8'
_cell_volume 228.46570408
_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 0.22022600 0.60691100 0.67021000 1
Li Li1 1 0.39309300 0.77977600 0.17021100 1
Li Li2 1 0.60691200 0.22022600 0.82978800 1
Li Li3 1 0.77977700 0.39309200 0.32978700 1
Mn Mn4 1 0.08903100 0.08902900 0.74999600 1
Mn Mn5 1 0.25691400 0.25691600 0.25000100 1
Mn Mn6 1 0.74307500 0.74307200 0.75000800 1
Mn Mn7 1 0.91096700 0.91097300 0.25000500 1
O O8 1 0.00081800 0.80577300 0.59851300 1
O O9 1 0.19422900 0.99918300 0.09851000 1
O O10 1 0.80577100 0.00081800 0.90148800 1
O O11 1 0.99918200 0.19422900 0.40148900 1
F F12 1 0.13163700 0.37394100 0.87280100 1
F F13 1 0.28920400 0.53221600 0.35640400 1
F F14 1 0.37394300 0.13163800 0.62719900 1
F F15 1 0.46777800 0.71080000 0.85640400 1
F F16 1 0.53221600 0.28920200 0.14359100 1
F F17 1 0.62606000 0.86836300 0.37280500 1
F F18 1 0.71080000 0.46778000 0.64359200 1
F F19 1 0.86836600 0.62606100 0.12719800 1
| # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70990530
_cell_length_b 8.94574332
_cell_length_c 5.32091288
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.64859235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li8 Mn8 O8 F16'
_cell_volume 456.93140792
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.19334250 0.58643150 0.82978900 1.0
Li Li1 1 0.19334250 0.41356850 0.32978900 1.0
Li Li2 1 0.80665750 0.58643150 0.67021100 1.0
Li Li3 1 0.80665750 0.41356850 0.17021100 1.0
Li Li4 1 0.69334250 0.08643150 0.82978900 1.0
Li Li5 1 0.69334250 0.91356850 0.32978900 1.0
Li Li6 1 0.30665750 0.08643150 0.67021100 1.0
Li Li7 1 0.30665750 0.91356850 0.17021100 1.0
Mn Mn8 1 0.00000000 0.91097000 0.75000000 1.0
Mn Mn9 1 0.00000000 0.74308500 0.25000000 1.0
Mn Mn10 1 0.00000000 0.25691500 0.75000000 1.0
Mn Mn11 1 0.00000000 0.08903000 0.25000000 1.0
Mn Mn12 1 0.50000000 0.41097000 0.75000000 1.0
Mn Mn13 1 0.50000000 0.24308500 0.25000000 1.0
Mn Mn14 1 0.50000000 0.75691500 0.75000000 1.0
Mn Mn15 1 0.50000000 0.58903000 0.25000000 1.0
O O16 1 0.40247750 0.59670450 0.90148600 1.0
O O17 1 0.40247750 0.40329550 0.40148600 1.0
O O18 1 0.59752250 0.59670450 0.59851400 1.0
O O19 1 0.59752250 0.40329550 0.09851400 1.0
O O20 1 0.90247750 0.09670450 0.90148600 1.0
O O21 1 0.90247750 0.90329550 0.40148600 1.0
O O22 1 0.09752250 0.09670450 0.59851400 1.0
O O23 1 0.09752250 0.90329550 0.09851400 1.0
F F24 1 0.12115200 0.74721100 0.62719800 1.0
F F25 1 0.12150600 0.58929000 0.14359500 1.0
F F26 1 0.87884800 0.74721100 0.87280200 1.0
F F27 1 0.12150600 0.41071000 0.64359500 1.0
F F28 1 0.87849400 0.58929000 0.35640500 1.0
F F29 1 0.12115200 0.25278900 0.12719800 1.0
F F30 1 0.87849400 0.41071000 0.85640500 1.0
F F31 1 0.87884800 0.25278900 0.37280200 1.0
F F32 1 0.62115200 0.24721100 0.62719800 1.0
F F33 1 0.62150600 0.08929000 0.14359500 1.0
F F34 1 0.37884800 0.24721100 0.87280200 1.0
F F35 1 0.62150600 0.91071000 0.64359500 1.0
F F36 1 0.37849400 0.08929000 0.35640500 1.0
F F37 1 0.62115200 0.75278900 0.12719800 1.0
F F38 1 0.37849400 0.91071000 0.85640500 1.0
F F39 1 0.37884800 0.75278900 0.37280200 1.0
| [
[
3.9536024722072076,
3.971938802444579,
5.869582552014543
],
[
1.4260654231279446,
5.103256575700596,
4.527533426814708
],
[
4.5366831726650485,
1.4412725996186593,
3.2020889426241097
],
[
2.0091362215204702,
2.5725969173907615,
1.8600523829980902
],
... | [
[
5.288272616844299,
0,
0.5884612191849534
],
[
0.6744799182614747,
6.544516086287082,
0.5398910754458807
],
[
0,
0,
6.60130259
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.67571 | 0.9443 | 0.022915 | 15 | 15 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1188951 | mp-1188951 | U3Cu3Sb4 | # generated using pymatgen
data_U3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19639351
_cell_length_b 8.19639351
_cell_length_c 8.19639351
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Cu3Sb4
_chemical_formula_sum 'U6 Cu6 Sb8'
_cell_volume 423.88350008
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.25000000 0.12500000 1
U U1 1 0.62500000 0.75000000 0.37500000 1
U U2 1 0.25000000 0.12500000 0.87500000 1
U U3 1 0.75000000 0.37500000 0.62500000 1
U U4 1 0.12500000 0.87500000 0.25000000 1
U U5 1 0.37500000 0.62500000 0.75000000 1
Cu Cu6 1 0.37500000 0.25000000 0.62500000 1
Cu Cu7 1 0.12500000 0.75000000 0.87500000 1
Cu Cu8 1 0.25000000 0.62500000 0.37500000 1
Cu Cu9 1 0.75000000 0.87500000 0.12500000 1
Cu Cu10 1 0.62500000 0.37500000 0.25000000 1
Cu Cu11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.67248400 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.67248400 1
Sb Sb14 1 0.00000000 0.67248400 0.50000000 1
Sb Sb15 1 0.82751600 0.82751600 0.82751600 1
Sb Sb16 1 0.50000000 0.00000000 0.17248400 1
Sb Sb17 1 0.17248400 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.17248400 0.50000000 1
Sb Sb19 1 0.32751600 0.32751600 0.32751600 1
| # generated using pymatgen
data_U3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46438000
_cell_length_b 9.46438000
_cell_length_c 9.46438000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Cu3Sb4
_chemical_formula_sum 'U12 Cu12 Sb16'
_cell_volume 847.76699997
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.37500000 0.50000000 0.75000000 1.0
U U1 1 0.12500000 0.50000000 0.25000000 1.0
U U2 1 0.50000000 0.75000000 0.37500000 1.0
U U3 1 0.50000000 0.25000000 0.12500000 1.0
U U4 1 0.75000000 0.37500000 0.50000000 1.0
U U5 1 0.25000000 0.12500000 0.50000000 1.0
U U6 1 0.87500000 0.00000000 0.25000000 1.0
U U7 1 0.62500000 0.00000000 0.75000000 1.0
U U8 1 0.00000000 0.25000000 0.87500000 1.0
U U9 1 0.00000000 0.75000000 0.62500000 1.0
U U10 1 0.25000000 0.87500000 0.00000000 1.0
U U11 1 0.75000000 0.62500000 0.00000000 1.0
Cu Cu12 1 0.37500000 0.00000000 0.25000000 1.0
Cu Cu13 1 0.12500000 0.00000000 0.75000000 1.0
Cu Cu14 1 0.00000000 0.25000000 0.37500000 1.0
Cu Cu15 1 0.00000000 0.75000000 0.12500000 1.0
Cu Cu16 1 0.25000000 0.37500000 0.00000000 1.0
Cu Cu17 1 0.75000000 0.12500000 0.00000000 1.0
Cu Cu18 1 0.87500000 0.50000000 0.75000000 1.0
Cu Cu19 1 0.62500000 0.50000000 0.25000000 1.0
Cu Cu20 1 0.50000000 0.75000000 0.87500000 1.0
Cu Cu21 1 0.50000000 0.25000000 0.62500000 1.0
Cu Cu22 1 0.75000000 0.87500000 0.50000000 1.0
Cu Cu23 1 0.25000000 0.62500000 0.50000000 1.0
Sb Sb24 1 0.08624200 0.58624200 0.91375800 1.0
Sb Sb25 1 0.58624200 0.91375800 0.08624200 1.0
Sb Sb26 1 0.91375800 0.08624200 0.58624200 1.0
Sb Sb27 1 0.41375800 0.41375800 0.41375800 1.0
Sb Sb28 1 0.33624200 0.16375800 0.83624200 1.0
Sb Sb29 1 0.83624200 0.33624200 0.16375800 1.0
Sb Sb30 1 0.16375800 0.83624200 0.33624200 1.0
Sb Sb31 1 0.16375800 0.16375800 0.16375800 1.0
Sb Sb32 1 0.58624200 0.08624200 0.41375800 1.0
Sb Sb33 1 0.08624200 0.41375800 0.58624200 1.0
Sb Sb34 1 0.41375800 0.58624200 0.08624200 1.0
Sb Sb35 1 0.91375800 0.91375800 0.91375800 1.0
Sb Sb36 1 0.83624200 0.66375800 0.33624200 1.0
Sb Sb37 1 0.33624200 0.83624200 0.66375800 1.0
Sb Sb38 1 0.66375800 0.33624200 0.83624200 1.0
Sb Sb39 1 0.66375800 0.66375800 0.66375800 1.0
| [
[
6.278702552761845,
0.8365409095834702,
3.4151639615157823
],
[
3.380839836102532,
2.5096227287504087,
-0.6830327930299629
],
[
-6.510144596234283e-16,
1.6730818191669394,
2.0490983774999996
],
[
-9.840813670109752e-16,
5.019245457500817,
-2.0490983775
... | [
[
7.727633911091503,
0,
-2.7321311712113423
],
[
-3.863816955545752,
6.692327276667755,
-2.732131169394329
],
[
0,
0,
8.19639351
]
] | [
92,
92,
92,
92,
92,
92,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.230373 | 0 | 0.035865 | 220 | 220 | [
"Cu",
"Sb",
"U"
] |
mp-9383 | mp-9383 | SrHfN2 | # generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23107430
_cell_length_b 6.23107430
_cell_length_c 6.23107409
_cell_angle_alpha 31.25162986
_cell_angle_beta 31.25162986
_cell_angle_gamma 31.25162529
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2
_chemical_formula_sum 'Sr1 Hf1 N2'
_cell_volume 57.78737221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.76736800 0.76736800 0.76736800 1
N N3 1 0.23263200 0.23263200 0.23263200 1
| # generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35672621
_cell_length_b 3.35672621
_cell_length_c 17.76608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2
_chemical_formula_sum 'Sr3 Hf3 N6'
_cell_volume 173.36210914
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr2 1 0.33333333 0.66666667 0.66666667 1.0
Hf Hf3 1 0.66666667 0.33333333 0.83333333 1.0
Hf Hf4 1 0.33333333 0.66666667 0.16666667 1.0
Hf Hf5 1 1.00000000 1.00000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.76736800 1.0
N N7 1 0.33333333 0.66666667 0.89929867 1.0
N N8 1 0.66666667 0.33333333 0.10070133 1.0
N N9 1 0.00000000 0.00000000 0.23263200 1.0
N N10 1 0.33333333 0.66666667 0.43403467 1.0
N N11 1 0.66666667 0.33333333 0.56596533 1.0
| [
[
0,
0,
0
],
[
2.361279555320751,
1.434429359164667,
4.019683704522274
],
[
3.6239407396147483,
2.201470376966945,
5.736268110763216
],
[
1.0986183710267539,
0.6673883413623898,
2.303099298281331
]
] | [
[
3.232666249792029,
0,
0.9041466595222736
],
[
1.489892860849473,
2.8688587183293346,
0.9041466595222736
],
[
0,
0,
6.23107409
]
] | [
38,
72,
7,
7
] | [
1,
1,
1
] | -1.558367 | 0.3518 | 0.03203 | 166 | 166 | [
"Sr",
"Hf",
"N"
] |
mp-1218376 | mp-1218376 | Sr2TiMoO6 | # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66738166
_cell_length_b 5.66738166
_cell_length_c 5.66738166
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMoO6
_chemical_formula_sum 'Sr2 Ti1 Mo1 O6'
_cell_volume 128.71595474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75467000 0.75467000 0.24533000 1
O O5 1 0.24533000 0.24533000 0.75467000 1
O O6 1 0.75467000 0.24533000 0.75467000 1
O O7 1 0.24533000 0.75467000 0.24533000 1
O O8 1 0.24533000 0.75467000 0.75467000 1
O O9 1 0.75467000 0.24533000 0.24533000 1
| # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01488801
_cell_length_b 8.01488801
_cell_length_c 8.01488801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMoO6
_chemical_formula_sum 'Sr8 Ti4 Mo4 O24'
_cell_volume 514.86382026
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.75467000 0.00000000 0.00000000 1.0
O O17 1 0.74533000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25467000 1.0
O O19 1 0.00000000 0.50000000 0.74533000 1.0
O O20 1 0.00000000 0.75467000 0.00000000 1.0
O O21 1 0.00000000 0.24533000 0.00000000 1.0
O O22 1 0.75467000 0.50000000 0.50000000 1.0
O O23 1 0.74533000 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75467000 1.0
O O25 1 0.00000000 0.00000000 0.24533000 1.0
O O26 1 0.00000000 0.25467000 0.50000000 1.0
O O27 1 0.00000000 0.74533000 0.50000000 1.0
O O28 1 0.25467000 0.00000000 0.50000000 1.0
O O29 1 0.24533000 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75467000 1.0
O O31 1 0.50000000 0.50000000 0.24533000 1.0
O O32 1 0.50000000 0.75467000 0.50000000 1.0
O O33 1 0.50000000 0.24533000 0.50000000 1.0
O O34 1 0.25467000 0.50000000 0.00000000 1.0
O O35 1 0.24533000 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25467000 1.0
O O37 1 0.50000000 0.00000000 0.74533000 1.0
O O38 1 0.50000000 0.25467000 0.00000000 1.0
O O39 1 0.50000000 0.74533000 0.00000000 1.0
| [
[
1.6360321635006743,
1.1568494370506262,
2.833690830000002
],
[
4.908096490502023,
3.4705483111518762,
8.50107249
],
[
0,
0,
0
],
[
3.2720643270013485,
2.3136988741012523,
5.667381660000002
],
[
4.938657571316214,
3.4921582586359823,
5.667... | [
[
4.908096490502022,
0,
2.8336908300000005
],
[
1.636032163500674,
4.6273977482025,
2.83369083
],
[
0,
0,
5.667381659999999
]
] | [
38,
38,
22,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.039103 | 0 | 0.035786 | 225 | 225 | [
"Mo",
"O",
"Sr",
"Ti"
] |
mp-1225062 | mp-1225062 | Er2AlSi | # generated using pymatgen
data_Er2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96508400
_cell_length_b 5.77893900
_cell_length_c 7.92956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlSi
_chemical_formula_sum 'Er4 Al2 Si2'
_cell_volume 181.69785953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37977800 0.67906100 1
Er Er1 1 0.25000000 0.12022200 0.17906100 1
Er Er2 1 0.75000000 0.60836100 0.32231300 1
Er Er3 1 0.75000000 0.89163900 0.82231300 1
Al Al4 1 0.25000000 0.87260600 0.53670600 1
Al Al5 1 0.25000000 0.62739400 0.03670600 1
Si Si6 1 0.75000000 0.12671400 0.46191900 1
Si Si7 1 0.75000000 0.37328600 0.96191900 1
| # generated using pymatgen
data_Er2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96508400
_cell_length_b 5.77893900
_cell_length_c 7.92956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlSi
_chemical_formula_sum 'Er4 Al2 Si2'
_cell_volume 181.69785953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12977800 0.67906100 1.0
Er Er1 1 0.00000000 0.87022200 0.17906100 1.0
Er Er2 1 0.50000000 0.35836100 0.32231300 1.0
Er Er3 1 0.50000000 0.64163900 0.82231300 1.0
Al Al4 1 0.00000000 0.62260600 0.53670600 1.0
Al Al5 1 0.00000000 0.37739400 0.03670600 1.0
Si Si6 1 0.50000000 0.87671400 0.46191900 1.0
Si Si7 1 0.50000000 0.12328600 0.96191900 1.0
| [
[
0.9912709999999999,
2.1947138955420002,
5.3846576594040005
],
[
0.991271,
0.694755604458,
1.419875659404
],
[
2.973813,
3.5156811089790003,
2.5558015615320007
],
[
2.9738129999999994,
5.152727391021,
6.520583561532
],
[
0.9912709999999997,
5.... | [
[
3.965084,
0,
2.427913714475192e-16
],
[
-3.5385795744089033e-16,
5.778939,
3.5385795744089033e-16
],
[
0,
0,
7.929564
]
] | [
68,
68,
68,
68,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.621167 | 0 | 0.003685 | 26 | 26 | [
"Al",
"Er",
"Si"
] |
mp-1106249 | mp-1106249 | Ba4Co(ReO6)2 | # generated using pymatgen
data_Ba4Co(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98464263
_cell_length_b 9.98464263
_cell_length_c 9.98464264
_cell_angle_alpha 33.72932630
_cell_angle_beta 33.72932630
_cell_angle_gamma 33.72932711
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Co(ReO6)2
_chemical_formula_sum 'Ba4 Co1 Re2 O12'
_cell_volume 273.44649469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70797700 0.70797700 0.70797700 1
Ba Ba1 1 0.29202300 0.29202300 0.29202300 1
Ba Ba2 1 0.86993400 0.86993400 0.86993400 1
Ba Ba3 1 0.13006600 0.13006600 0.13006600 1
Co Co4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 0.58088400 0.58088400 0.58088400 1
Re Re6 1 0.41911600 0.41911600 0.41911600 1
O O7 1 0.21969500 0.69193000 0.21969500 1
O O8 1 0.21969500 0.21969500 0.69193000 1
O O9 1 0.69193000 0.21969500 0.21969500 1
O O10 1 0.78030500 0.30807000 0.78030500 1
O O11 1 0.78030500 0.78030500 0.30807000 1
O O12 1 0.30807000 0.78030500 0.78030500 1
O O13 1 0.38957800 0.85805400 0.38957800 1
O O14 1 0.38957800 0.38957800 0.85805400 1
O O15 1 0.85805400 0.38957800 0.38957800 1
O O16 1 0.61042200 0.14194600 0.61042200 1
O O17 1 0.61042200 0.61042200 0.14194600 1
O O18 1 0.14194600 0.61042200 0.61042200 1
| # generated using pymatgen
data_Ba4Co(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79332993
_cell_length_b 5.79332993
_cell_length_c 28.22321354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Co(ReO6)2
_chemical_formula_sum 'Ba12 Co3 Re6 O36'
_cell_volume 820.33948967
_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 0.04131033 1.0
Ba Ba1 1 0.00000000 0.00000000 0.29202300 1.0
Ba Ba2 1 0.66666667 0.33333333 0.20326733 1.0
Ba Ba3 1 0.00000000 0.00000000 0.13006600 1.0
Ba Ba4 1 0.33333333 0.66666667 0.37464367 1.0
Ba Ba5 1 0.66666667 0.33333333 0.62535633 1.0
Ba Ba6 1 0.33333333 0.66666667 0.53660067 1.0
Ba Ba7 1 0.66666667 0.33333333 0.46339933 1.0
Ba Ba8 1 0.00000000 0.00000000 0.70797700 1.0
Ba Ba9 1 0.33333333 0.66666667 0.95868967 1.0
Ba Ba10 1 0.00000000 0.00000000 0.86993400 1.0
Ba Ba11 1 0.33333333 0.66666667 0.79673267 1.0
Co Co12 1 0.00000000 0.00000000 0.00000000 1.0
Co Co13 1 0.66666667 0.33333333 0.33333333 1.0
Co Co14 1 0.33333333 0.66666667 0.66666667 1.0
Re Re15 1 0.33333333 0.66666667 0.24755067 1.0
Re Re16 1 0.33333333 0.66666667 0.08578267 1.0
Re Re17 1 0.00000000 0.00000000 0.58088400 1.0
Re Re18 1 0.00000000 0.00000000 0.41911600 1.0
Re Re19 1 0.66666667 0.33333333 0.91421733 1.0
Re Re20 1 0.66666667 0.33333333 0.75244933 1.0
O O21 1 0.17592167 0.82407833 0.04377333 1.0
O O22 1 0.17592167 0.35184333 0.04377333 1.0
O O23 1 0.64815667 0.82407833 0.04377333 1.0
O O24 1 0.49074500 0.50925500 0.28956000 1.0
O O25 1 0.49074500 0.98149000 0.28956000 1.0
O O26 1 0.01851000 0.50925500 0.28956000 1.0
O O27 1 0.17717467 0.82282533 0.21240333 1.0
O O28 1 0.17717467 0.35434933 0.21240333 1.0
O O29 1 0.64565067 0.82282533 0.21240333 1.0
O O30 1 0.48949200 0.51050800 0.12093000 1.0
O O31 1 0.48949200 0.97898400 0.12093000 1.0
O O32 1 0.02101600 0.51050800 0.12093000 1.0
O O33 1 0.84258833 0.15741167 0.37710667 1.0
O O34 1 0.84258833 0.68517667 0.37710667 1.0
O O35 1 0.31482333 0.15741167 0.37710667 1.0
O O36 1 0.15741167 0.84258833 0.62289333 1.0
O O37 1 0.15741167 0.31482333 0.62289333 1.0
O O38 1 0.68517667 0.84258833 0.62289333 1.0
O O39 1 0.84384133 0.15615867 0.54573667 1.0
O O40 1 0.84384133 0.68768267 0.54573667 1.0
O O41 1 0.31231733 0.15615867 0.54573667 1.0
O O42 1 0.15615867 0.84384133 0.45426333 1.0
O O43 1 0.15615867 0.31231733 0.45426333 1.0
O O44 1 0.68768267 0.84384133 0.45426333 1.0
O O45 1 0.50925500 0.49074500 0.71044000 1.0
O O46 1 0.50925500 0.01851000 0.71044000 1.0
O O47 1 0.98149000 0.49074500 0.71044000 1.0
O O48 1 0.82407833 0.17592167 0.95622667 1.0
O O49 1 0.82407833 0.64815667 0.95622667 1.0
O O50 1 0.35184333 0.17592167 0.95622667 1.0
O O51 1 0.51050800 0.48949200 0.87907000 1.0
O O52 1 0.51050800 0.02101600 0.87907000 1.0
O O53 1 0.97898400 0.48949200 0.87907000 1.0
O O54 1 0.82282533 0.17717467 0.78759667 1.0
O O55 1 0.82282533 0.64565067 0.78759667 1.0
O O56 1 0.35434933 0.17717467 0.78759667 1.0
| [
[
5.707361755918834,
3.497213171444367,
11.127050582612926
],
[
2.3541455471698733,
1.442513926250003,
2.2190214394584764
],
[
7.012979294205171,
4.297236553005654,
6.820209296905619
],
[
1.0485280088835358,
0.642490544688716,
6.52586272516578
],
[
... | [
[
5.544174335933427,
0,
1.6807146910356998
],
[
2.5173329671552804,
4.93972709769437,
1.6807146910356998
],
[
0,
0,
9.98464264
]
] | [
56,
56,
56,
56,
27,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.629654 | 1.5542 | 0 | 166 | 166 | [
"Ba",
"Co",
"O",
"Re"
] |
mp-30365 | mp-30365 | BeAu | # generated using pymatgen
data_BeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72356600
_cell_length_b 4.72356600
_cell_length_c 4.72356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAu
_chemical_formula_sum 'Be4 Au4'
_cell_volume 105.39256243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.15345300 0.34654700 0.65345300 1
Be Be1 1 0.34654700 0.65345300 0.15345300 1
Be Be2 1 0.65345300 0.15345300 0.34654700 1
Be Be3 1 0.84654700 0.84654700 0.84654700 1
Au Au4 1 0.84494400 0.65505600 0.34494400 1
Au Au5 1 0.65505600 0.34494400 0.84494400 1
Au Au6 1 0.34494400 0.84494400 0.65505600 1
Au Au7 1 0.15505600 0.15505600 0.15505600 1
| # generated using pymatgen
data_BeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72356600
_cell_length_b 4.72356600
_cell_length_c 4.72356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAu
_chemical_formula_sum 'Be4 Au4'
_cell_volume 105.39256243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.15345300 0.34654700 0.65345300 1.0
Be Be1 1 0.34654700 0.65345300 0.15345300 1.0
Be Be2 1 0.65345300 0.15345300 0.34654700 1.0
Be Be3 1 0.84654700 0.84654700 0.84654700 1.0
Au Au4 1 0.84494400 0.65505600 0.34494400 1.0
Au Au5 1 0.65505600 0.34494400 0.84494400 1.0
Au Au6 1 0.34494400 0.84494400 0.65505600 1.0
Au Au7 1 0.15505600 0.15505600 0.15505600 1.0
| [
[
0.7248453733979999,
1.636937626602,
3.086628373398
],
[
1.6369376266019997,
3.086628373398,
0.7248453733980003
],
[
3.086628373398,
0.724845373398,
1.6369376266020002
],
[
3.9987206266019997,
3.998720626602,
3.9987206266020006
],
[
3.991148750304... | [
[
4.723566,
0,
2.892349991230633e-16
],
[
-2.892349991230633e-16,
4.723566,
2.892349991230633e-16
],
[
0,
0,
4.723566
]
] | [
4,
4,
4,
4,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.136193 | 0 | 0 | 198 | 198 | [
"Be",
"Au"
] |
mp-1094403 | mp-1094403 | YMg2 | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78042743
_cell_length_b 8.78042743
_cell_length_c 5.46681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.98794839
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y2 Mg4'
_cell_volume 157.96713540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89260900 0.10739100 0.25000000 1
Y Y1 1 0.10739100 0.89260900 0.75000000 1
Mg Mg2 1 0.55792500 0.44207500 0.25000000 1
Mg Mg3 1 0.22068400 0.77931700 0.25000000 1
Mg Mg4 1 0.77931700 0.22068400 0.75000000 1
Mg Mg5 1 0.44207500 0.55792500 0.75000000 1
| # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35258200
_cell_length_b 17.23786000
_cell_length_c 5.46681000
_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 'Y4 Mg8'
_cell_volume 315.93427083
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.60739100 0.25000000 1.0
Y Y1 1 0.00000000 0.89260900 0.75000000 1.0
Y Y2 1 0.00000000 0.10739100 0.25000000 1.0
Y Y3 1 0.50000000 0.39260900 0.75000000 1.0
Mg Mg4 1 0.50000000 0.94207500 0.25000000 1.0
Mg Mg5 1 0.00000000 0.77931650 0.25000000 1.0
Mg Mg6 1 0.50000000 0.72068350 0.75000000 1.0
Mg Mg7 1 0.00000000 0.55792500 0.75000000 1.0
Mg Mg8 1 0.00000000 0.44207500 0.25000000 1.0
Mg Mg9 1 0.50000000 0.27931650 0.25000000 1.0
Mg Mg10 1 0.00000000 0.22068350 0.75000000 1.0
Mg Mg11 1 0.50000000 0.05792500 0.75000000 1.0
| [
[
2.93750332009471,
1.3667024999999997,
6.323236245285453
],
[
0.353415010433786,
4.100107499999999,
1.8171422714229641
],
[
1.836085609560111,
1.3667024999999997,
0.6601132278172938
],
[
0.7262530208543507,
1.3667024999999997,
3.7341423591159706
],
[
... | [
[
3.290918330528495,
0,
-0.640048913291583
],
[
8.791300982478732e-16,
5.46681,
3.347455684023371e-16
],
[
0,
0,
8.78042743
]
] | [
39,
39,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.02702 | 0 | 0.070389 | 63 | 63 | [
"Mg",
"Y"
] |
mp-1079666 | mp-1079666 | Ba2CdAs2 | # generated using pymatgen
data_Ba2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13142823
_cell_length_b 9.13142823
_cell_length_c 8.17218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45839987
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdAs2
_chemical_formula_sum 'Ba4 Cd2 As4'
_cell_volume 335.97847391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29569600 0.70430400 0.89194600 1
Ba Ba1 1 0.70430400 0.29569600 0.39194600 1
Ba Ba2 1 0.46228400 0.53771600 0.23115200 1
Ba Ba3 1 0.53771600 0.46228400 0.73115200 1
Cd Cd4 1 0.09424500 0.90575500 0.08079500 1
Cd Cd5 1 0.90575500 0.09424500 0.58079500 1
As As6 1 0.06033400 0.93966600 0.42956800 1
As As7 1 0.93966600 0.06033400 0.92956800 1
As As8 1 0.32840300 0.67159700 0.50056000 1
As As9 1 0.67159700 0.32840300 0.00056000 1
| # generated using pymatgen
data_Ba2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65617000
_cell_length_b 17.65933201
_cell_length_c 8.17218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdAs2
_chemical_formula_sum 'Ba8 Cd4 As8'
_cell_volume 671.95694841
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.70430400 0.89194600 1.0
Ba Ba1 1 0.50000000 0.79569600 0.39194600 1.0
Ba Ba2 1 0.00000000 0.53771600 0.23115200 1.0
Ba Ba3 1 0.50000000 0.96228400 0.73115200 1.0
Ba Ba4 1 0.50000000 0.20430400 0.89194600 1.0
Ba Ba5 1 0.00000000 0.29569600 0.39194600 1.0
Ba Ba6 1 0.50000000 0.03771600 0.23115200 1.0
Ba Ba7 1 0.00000000 0.46228400 0.73115200 1.0
Cd Cd8 1 0.00000000 0.90575500 0.08079500 1.0
Cd Cd9 1 0.50000000 0.59424500 0.58079500 1.0
Cd Cd10 1 0.50000000 0.40575500 0.08079500 1.0
Cd Cd11 1 0.00000000 0.09424500 0.58079500 1.0
As As12 1 0.00000000 0.93966600 0.42956800 1.0
As As13 1 0.50000000 0.56033400 0.92956800 1.0
As As14 1 0.00000000 0.67159700 0.50056000 1.0
As As15 1 0.50000000 0.82840300 0.00056000 1.0
As As16 1 0.50000000 0.43966600 0.42956800 1.0
As As17 1 0.00000000 0.06033400 0.92956800 1.0
As As18 1 0.50000000 0.17159700 0.50056000 1.0
As As19 1 0.00000000 0.32840300 0.00056000 1.0
| [
[
1.3313119924841008,
7.289150397848,
5.049231551583875
],
[
3.1709876412075966,
3.203056397848001,
2.8950921784828023
],
[
2.0813410838615316,
1.8890176005760002,
7.893846919107464
],
[
2.4209585498301642,
5.9751116005760005,
0.05047681095921464
],
[
... | [
[
4.502299633691695,
0,
-1.187104499933322
],
[
1.3141880620215611e-15,
8.172188,
5.004021938115205e-16
],
[
0,
0,
9.13142823
]
] | [
56,
56,
56,
56,
48,
48,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.94253 | 0.3903 | 0 | 36 | 36 | [
"As",
"Ba",
"Cd"
] |
mp-2054 | mp-2054 | TbHg | # generated using pymatgen
data_TbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74307000
_cell_length_b 3.74307000
_cell_length_c 3.74307000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg
_chemical_formula_sum 'Tb1 Hg1'
_cell_volume 52.44255557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74307000
_cell_length_b 3.74307000
_cell_length_c 3.74307000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg
_chemical_formula_sum 'Tb1 Hg1'
_cell_volume 52.44255557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.8715349999999997,
1.871535,
1.8715350000000002
],
[
0,
0,
0
]
] | [
[
3.74307,
0,
2.2919693472422415e-16
],
[
-2.2919693472422415e-16,
3.74307,
2.2919693472422415e-16
],
[
0,
0,
3.74307
]
] | [
65,
80
] | [
1,
1,
1
] | -0.485752 | 0 | 0 | 221 | 221 | [
"Hg",
"Tb"
] |
mp-861908 | mp-861908 | TaTiRu2 | # generated using pymatgen
data_TaTiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43107474
_cell_length_b 4.43107474
_cell_length_c 4.43107474
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiRu2
_chemical_formula_sum 'Ta1 Ti1 Ru2'
_cell_volume 61.51941966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TaTiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26648599
_cell_length_b 6.26648599
_cell_length_c 6.26648599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiRu2
_chemical_formula_sum 'Ta4 Ti4 Ru8'
_cell_volume 246.07767783
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.558282193938351,
1.8089786875226073,
4.43107474
],
[
1.2791410969691752,
0.9044893437613032,
2.2155373700000007
],
[
3.837423290907526,
2.71346803128391,
6.6466121099999995
]
] | [
[
3.8374232909075263,
0,
2.2155373699999994
],
[
1.2791410969691748,
3.6179573750452128,
2.2155373699999994
],
[
0,
0,
4.43107474
]
] | [
73,
22,
44,
44
] | [
1,
1,
1
] | -0.552428 | 0 | 0 | 225 | 225 | [
"Ta",
"Ti",
"Ru"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.