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-1080001 | mp-1080001 | ZrGa3 | # generated using pymatgen
data_ZrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27068006
_cell_length_b 9.27068006
_cell_length_c 9.27068006
_cell_angle_alpha 155.12582515
_cell_angle_beta 155.12582515
_cell_angle_gamma 35.46526694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa3
_chemical_formula_sum 'Zr2 Ga6'
_cell_volume 140.80387585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88160200 0.88160200 0.00000000 1
Zr Zr1 1 0.11839800 0.11839800 0.00000000 1
Ga Ga2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.00000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.25000000 0.75000000 0.50000000 1
Ga Ga6 1 0.62478100 0.62478100 0.00000000 1
Ga Ga7 1 0.37521900 0.37521900 0.00000000 1
| # generated using pymatgen
data_ZrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99320600
_cell_length_b 3.99320600
_cell_length_c 17.66042601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa3
_chemical_formula_sum 'Zr4 Ga12'
_cell_volume 281.60775206
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.61839800 1.0
Zr Zr1 1 0.00000000 0.00000000 0.88160200 1.0
Zr Zr2 1 0.00000000 0.00000000 0.11839800 1.0
Zr Zr3 1 0.50000000 0.50000000 0.38160200 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.87521900 1.0
Ga Ga9 1 0.00000000 0.00000000 0.62478100 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga13 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.37521900 1.0
Ga Ga15 1 0.50000000 0.50000000 0.12478100 1.0
| [
[
3.270592954965598,
3.4337360693851173,
5.559052827963465
],
[
0.439236372741914,
0.46114628045655426,
1.9916138058546808
],
[
3.80466353394312,
1.9474411749208358,
7.980669990343474
],
[
1.7600804576181484,
3.8948823498416716,
7.980669990383745
],
[
... | [
[
3.899497740178728,
0,
-0.860006713131198
],
[
-0.18966841247121566,
3.8948823498416716,
-0.8600067130506563
],
[
0,
0,
9.27068006
]
] | [
40,
40,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.489006 | 0 | 0 | 139 | 139 | [
"Ga",
"Zr"
] |
mp-30825 | mp-30825 | PaRh3 | # generated using pymatgen
data_PaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06464200
_cell_length_b 4.06464200
_cell_length_c 4.06464200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaRh3
_chemical_formula_sum 'Pa1 Rh3'
_cell_volume 67.15322917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06464200
_cell_length_b 4.06464200
_cell_length_c 4.06464200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaRh3
_chemical_formula_sum 'Pa1 Rh3'
_cell_volume 67.15322917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.032321,
0,
2.032321
],
[
-1.244437703744974e-16,
2.032321,
2.032321
],
[
2.032321,
2.032321,
2.488875407489948e-16
]
] | [
[
4.064642,
0,
2.488875407489948e-16
],
[
-2.488875407489948e-16,
4.064642,
2.488875407489948e-16
],
[
0,
0,
4.064642
]
] | [
91,
45,
45,
45
] | [
1,
1,
1
] | -0.883674 | 0 | 0 | 221 | 221 | [
"Pa",
"Rh"
] |
mp-2133 | mp-2133 | ZnO | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.71871825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50054800 1
Zn Zn1 1 0.33333300 0.66666700 0.00054800 1
O O2 1 0.66666700 0.33333300 0.87976200 1
O O3 1 0.33333300 0.66666700 0.37976200 1
| # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.71872786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50054800 1.0
Zn Zn1 1 0.33333333 0.66666667 0.00054800 1.0
O O2 1 0.66666667 0.33333333 0.87976200 1.0
O O3 1 0.33333333 0.66666667 0.37976200 1.0
| [
[
-1.083914513571321e-15,
1.8989646647687008,
2.6505023620920007
],
[
1.644550998263818,
0.9494823323843504,
5.303912862092001
],
[
-1.083914513571321e-15,
1.8989646647687008,
0.6380815433979996
],
[
1.644550998263818,
0.9494823323843504,
3.291492043398001... | [
[
3.289101996527638,
0,
9.31726764982948e-16
],
[
-1.6445509982638205,
2.848446997153051,
2.0139947060150425e-16
],
[
0,
0,
5.306821
]
] | [
30,
30,
8,
8
] | [
1,
1,
1
] | -1.790896 | 0.7316 | 0 | 186 | 186 | [
"Zn",
"O"
] |
mp-5767 | mp-5767 | DyPO4 | # generated using pymatgen
data_DyPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78268927
_cell_length_b 5.78268927
_cell_length_c 5.78268927
_cell_angle_alpha 105.94148727
_cell_angle_beta 105.94148727
_cell_angle_gamma 116.78789375
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPO4
_chemical_formula_sum 'Dy2 P2 O8'
_cell_volume 147.01377990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.25000000 0.75000000 0.50000000 1
P P2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.33982000 0.16545800 0.82563800 1
O O5 1 0.76418200 0.08982000 0.67436200 1
O O6 1 0.41545800 0.08982000 0.32563800 1
O O7 1 0.33982000 0.51418200 0.17436200 1
O O8 1 0.48581800 0.66018000 0.82563800 1
O O9 1 0.91018000 0.58454200 0.67436200 1
O O10 1 0.91018000 0.23581800 0.32563800 1
O O11 1 0.83454200 0.66018000 0.17436200 1
| # generated using pymatgen
data_DyPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96493400
_cell_length_b 6.96493400
_cell_length_c 6.06113600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPO4
_chemical_formula_sum 'Dy4 P4 O16'
_cell_volume 294.02755956
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.25000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.75000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.50000000 0.50000000 0.00000000 1.0
P P5 1 0.50000000 0.00000000 0.75000000 1.0
P P6 1 0.00000000 0.00000000 0.50000000 1.0
P P7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.82563800 0.50000000 0.41018000 1.0
O O9 1 0.50000000 0.67436200 0.16018000 1.0
O O10 1 0.50000000 0.32563800 0.16018000 1.0
O O11 1 0.67436200 0.00000000 0.91018000 1.0
O O12 1 0.00000000 0.32563800 0.08982000 1.0
O O13 1 0.67436200 0.50000000 0.83982000 1.0
O O14 1 0.32563800 0.50000000 0.83982000 1.0
O O15 1 0.50000000 0.17436200 0.58982000 1.0
O O16 1 0.32563800 0.00000000 0.91018000 1.0
O O17 1 0.00000000 0.17436200 0.66018000 1.0
O O18 1 0.00000000 0.82563800 0.66018000 1.0
O O19 1 0.17436200 0.50000000 0.41018000 1.0
O O20 1 0.50000000 0.82563800 0.58982000 1.0
O O21 1 0.17436200 0.00000000 0.33982000 1.0
O O22 1 0.82563800 0.00000000 0.33982000 1.0
O O23 1 0.00000000 0.67436200 0.08982000 1.0
| [
[
0,
0,
0
],
[
3.379202495142928,
1.1430619560551742,
1.3030970272055171
],
[
-0.9829976677666056,
3.4291858681655216,
1.3030970278373257
],
[
1.198102413688162,
2.2861239121103476,
-1.588247607478578
],
[
2.133624914687038,
2.2212802934672498,... | [
[
5.560302576597695,
0,
-1.5882476081103871
],
[
-3.164097749221372,
4.572247824220696,
-1.5882476068467692
],
[
0,
0,
5.78268927
]
] | [
66,
66,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.505466 | 5.8933 | 0 | 141 | 141 | [
"Dy",
"P",
"O"
] |
mp-1523239 | mp-1523239 | KEuNb4O12 | # generated using pymatgen
data_KEuNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62551555
_cell_length_b 5.62551555
_cell_length_c 7.99114553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.45973292
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuNb4O12
_chemical_formula_sum 'K1 Eu1 Nb4 O12'
_cell_volume 252.88304846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98596196 0.01403804 0.00000000 1
Eu Eu1 1 0.51993276 0.48006724 0.50000000 1
Nb Nb2 1 0.48883788 0.00433192 0.24837484 1
Nb Nb3 1 0.48883788 0.00433192 0.75162516 1
Nb Nb4 1 0.99566808 0.51116212 0.75162516 1
Nb Nb5 1 0.99566808 0.51116212 0.24837484 1
O O6 1 0.22706582 0.22453783 0.26299160 1
O O7 1 0.77546217 0.77293418 0.26299160 1
O O8 1 0.77546217 0.77293418 0.73700840 1
O O9 1 0.22706582 0.22453783 0.73700840 1
O O10 1 0.29030879 0.70969121 0.29308695 1
O O11 1 0.71860454 0.28139546 0.23779886 1
O O12 1 0.71860454 0.28139546 0.76220114 1
O O13 1 0.29030879 0.70969121 0.70691305 1
O O14 1 0.47782203 0.96913069 0.00000000 1
O O15 1 0.52383389 0.04181450 0.50000000 1
O O16 1 0.03086931 0.52217797 0.00000000 1
O O17 1 0.95818550 0.47616611 0.50000000 1
| # generated using pymatgen
data_KEuNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92369884
_cell_length_b 7.98753388
_cell_length_c 7.99114553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuNb4O12
_chemical_formula_sum 'K2 Eu2 Nb8 O24'
_cell_volume 505.76609700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48596196 0.00000000 1.0
K K1 1 0.00000000 0.98596196 0.00000000 1.0
Eu Eu2 1 0.50000000 0.01993276 0.50000000 1.0
Eu Eu3 1 0.00000000 0.51993276 0.50000000 1.0
Nb Nb4 1 0.24658490 0.24225298 0.75162516 1.0
Nb Nb5 1 0.24658490 0.24225298 0.24837484 1.0
Nb Nb6 1 0.75341510 0.24225298 0.24837484 1.0
Nb Nb7 1 0.75341510 0.24225298 0.75162516 1.0
Nb Nb8 1 0.74658490 0.74225298 0.75162516 1.0
Nb Nb9 1 0.74658490 0.74225298 0.24837484 1.0
Nb Nb10 1 0.25341510 0.74225298 0.24837484 1.0
Nb Nb11 1 0.25341510 0.74225298 0.75162516 1.0
O O12 1 0.22580183 0.00126400 0.73700840 1.0
O O13 1 0.77419817 0.00126400 0.73700840 1.0
O O14 1 0.77419817 0.00126400 0.26299160 1.0
O O15 1 0.22580183 0.00126400 0.26299160 1.0
O O16 1 0.50000000 0.79030879 0.70691305 1.0
O O17 1 0.50000000 0.21860454 0.76220114 1.0
O O18 1 0.50000000 0.21860454 0.23779886 1.0
O O19 1 0.50000000 0.79030879 0.29308695 1.0
O O20 1 0.72347636 0.75434567 0.00000000 1.0
O O21 1 0.28282420 0.24100970 0.50000000 1.0
O O22 1 0.27652364 0.75434567 0.00000000 1.0
O O23 1 0.71717580 0.24100970 0.50000000 1.0
O O24 1 0.72580183 0.50126399 0.73700840 1.0
O O25 1 0.27419817 0.50126399 0.73700840 1.0
O O26 1 0.27419817 0.50126399 0.26299160 1.0
O O27 1 0.72580183 0.50126399 0.26299160 1.0
O O28 1 0.00000000 0.29030879 0.70691305 1.0
O O29 1 0.00000000 0.71860454 0.76220114 1.0
O O30 1 0.00000000 0.71860454 0.23779886 1.0
O O31 1 0.00000000 0.29030879 0.29308695 1.0
O O32 1 0.22347636 0.25434567 0.00000000 1.0
O O33 1 0.78282420 0.74100970 0.50000000 1.0
O O34 1 0.77652364 0.25434567 0.00000000 1.0
O O35 1 0.21717581 0.74100970 0.50000000 1.0
| [
[
5.5910485173043485,
5.546365789229992,
6.792557769479071e-16
],
[
2.9483584609044735,
2.9247956713907386,
3.995572765
],
[
5.623211345958742,
2.749876571416322,
1.9847994924304655
],
[
5.623211345958742,
2.749876571416322,
6.006346037569535
],
[
... | [
[
5.62551555,
0,
3.4446348059305813e-16
],
[
0.04513782622594338,
5.625334459384207,
3.4446348059305813e-16
],
[
0,
0,
7.99114553
]
] | [
19,
63,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.975934 | 0 | 0.079196 | 38 | 38 | [
"Eu",
"K",
"Nb",
"O"
] |
mp-16521 | mp-16521 | Al3Os2 | # generated using pymatgen
data_Al3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46599510
_cell_length_b 7.46599510
_cell_length_c 7.46599510
_cell_angle_alpha 155.81569955
_cell_angle_beta 155.81569955
_cell_angle_gamma 34.46573138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Os2
_chemical_formula_sum 'Al3 Os2'
_cell_volume 69.77181910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.19626000 0.19626000 0.00000000 1
Al Al2 1 0.80374000 0.80374000 0.00000000 1
Os Os3 1 0.39352500 0.39352500 0.00000000 1
Os Os4 1 0.60647500 0.60647500 0.00000000 1
| # generated using pymatgen
data_Al3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12802200
_cell_length_b 3.12802200
_cell_length_c 14.26167199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Os2
_chemical_formula_sum 'Al6 Os4'
_cell_volume 139.54363805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.80374000 1.0
Al Al2 1 0.50000000 0.50000000 0.69626000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.50000000 0.50000000 0.30374000 1.0
Al Al5 1 0.00000000 0.00000000 0.19626000 1.0
Os Os6 1 0.00000000 0.00000000 0.60647500 1.0
Os Os7 1 0.50000000 0.50000000 0.89352500 1.0
Os Os8 1 0.50000000 0.50000000 0.10647500 1.0
Os Os9 1 0.00000000 0.00000000 0.39352500 1.0
| [
[
0,
0,
0
],
[
0.5727323965824523,
0.5996516071483265,
2.673344859176882
],
[
2.345500542286662,
2.4557422945551624,
3.482105364255718
],
[
1.148397617268468,
1.2023738851678654,
5.360379270903814
],
[
1.7698353216006464,
1.8530200165356228,
... | [
[
3.05861727864596,
0,
-0.6552724383561269
],
[
-0.14038433977684547,
3.05539390170349,
-0.6552724382112706
],
[
0,
0,
7.465995099999999
]
] | [
13,
13,
13,
76,
76
] | [
1,
1,
1
] | -0.488636 | 0 | 0.017248 | 139 | 139 | [
"Al",
"Os"
] |
mp-557720 | mp-557720 | CeF3 | # generated using pymatgen
data_CeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15561821
_cell_length_b 4.15561821
_cell_length_c 7.31918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000336
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeF3
_chemical_formula_sum 'Ce2 F6'
_cell_volume 109.46225376
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333300 0.66666700 0.25000000 1
Ce Ce1 1 0.66666700 0.33333300 0.75000000 1
F F2 1 0.66666700 0.33333300 0.07834300 1
F F3 1 0.33333300 0.66666700 0.57834300 1
F F4 1 0.33333300 0.66666700 0.92165700 1
F F5 1 0.00000000 0.00000000 0.75000000 1
F F6 1 0.00000000 0.00000000 0.25000000 1
F F7 1 0.66666700 0.33333300 0.42165700 1
| # generated using pymatgen
data_CeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15561821
_cell_length_b 4.15561821
_cell_length_c 7.31918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeF3
_chemical_formula_sum 'Ce2 F6'
_cell_volume 109.46225742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.25000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.75000000 1.0
F F2 1 0.66666667 0.33333333 0.07834300 1.0
F F3 1 0.33333333 0.66666667 0.57834300 1.0
F F4 1 0.33333333 0.66666667 0.92165700 1.0
F F5 1 0.00000000 0.00000000 0.75000000 1.0
F F6 1 0.00000000 0.00000000 0.25000000 1.0
F F7 1 0.66666667 0.33333333 0.42165700 1.0
| [
[
2.077808999475592,
1.199623666404586,
5.489385750000001
],
[
-1.3651169091790752e-16,
2.399247332809172,
1.8297952500000008
],
[
-1.3651169091790752e-16,
2.399247332809172,
6.745774402917
],
[
2.077808999475592,
1.199623666404586,
3.086183902917001
],
... | [
[
4.155617998951184,
0,
1.1771907708411998e-15
],
[
-2.077808999475593,
3.598870999213759,
2.544582269677477e-16
],
[
0,
0,
7.319181
]
] | [
58,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.281051 | 0 | 0.027211 | 194 | 194 | [
"Ce",
"F"
] |
mp-972861 | mp-972861 | Sc2TlTc | # generated using pymatgen
data_Sc2TlTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81515111
_cell_length_b 4.81515111
_cell_length_c 4.81515111
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TlTc
_chemical_formula_sum 'Sc2 Tl1 Tc1'
_cell_volume 78.94320671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2TlTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80965200
_cell_length_b 6.80965200
_cell_length_c 6.80965200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TlTc
_chemical_formula_sum 'Sc8 Tl4 Tc4'
_cell_volume 315.77282747
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.50000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.170043184320839,
2.948665813474009,
7.2227266650000015
],
[
1.3900143947736128,
0.9828886044913354,
2.4075755549999998
],
[
0,
0,
0
],
[
2.780028789547226,
1.9657772089826722,
4.81515111
]
] | [
[
4.170043184320839,
0,
2.407575555
],
[
1.390014394773613,
3.931554417965345,
2.4075755550000006
],
[
0,
0,
4.81515111
]
] | [
21,
21,
81,
43
] | [
1,
1,
1
] | -0.185512 | 0 | 0.033057 | 225 | 225 | [
"Sc",
"Tl",
"Tc"
] |
mp-8673 | mp-8673 | Li2SnTeO6 | # generated using pymatgen
data_Li2SnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01320700
_cell_length_b 5.28490000
_cell_length_c 8.63693900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnTeO6
_chemical_formula_sum 'Li4 Sn2 Te2 O12'
_cell_volume 228.82963286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30350500 1
Li Li1 1 0.50000000 0.50000000 0.80350500 1
Li Li2 1 0.50000000 0.00000000 0.19049000 1
Li Li3 1 0.00000000 0.50000000 0.69049000 1
Sn Sn4 1 0.50000000 0.00000000 0.59563200 1
Sn Sn5 1 0.00000000 0.50000000 0.09563200 1
Te Te6 1 0.00000000 0.00000000 0.90474900 1
Te Te7 1 0.50000000 0.50000000 0.40474900 1
O O8 1 0.79527400 0.83877600 0.07438000 1
O O9 1 0.70472600 0.33877600 0.57438000 1
O O10 1 0.29527400 0.66122400 0.57438000 1
O O11 1 0.73377900 0.33894800 0.25219100 1
O O12 1 0.76622100 0.83894800 0.75219100 1
O O13 1 0.23377900 0.16105200 0.75219100 1
O O14 1 0.79371200 0.31141100 0.91119100 1
O O15 1 0.26622100 0.66105200 0.25219100 1
O O16 1 0.29371200 0.18858900 0.41119100 1
O O17 1 0.20628800 0.68858900 0.91119100 1
O O18 1 0.70628800 0.81141100 0.41119100 1
O O19 1 0.20472600 0.16122400 0.07438000 1
| # generated using pymatgen
data_Li2SnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01320700
_cell_length_b 5.28490000
_cell_length_c 8.63693900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnTeO6
_chemical_formula_sum 'Li4 Sn2 Te2 O12'
_cell_volume 228.82963286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30350500 1.0
Li Li1 1 0.50000000 0.50000000 0.80350500 1.0
Li Li2 1 0.50000000 0.00000000 0.19049000 1.0
Li Li3 1 0.00000000 0.50000000 0.69049000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.59563200 1.0
Sn Sn5 1 0.00000000 0.50000000 0.09563200 1.0
Te Te6 1 0.00000000 0.00000000 0.90474900 1.0
Te Te7 1 0.50000000 0.50000000 0.40474900 1.0
O O8 1 0.79527400 0.83877600 0.07438000 1.0
O O9 1 0.70472600 0.33877600 0.57438000 1.0
O O10 1 0.29527400 0.66122400 0.57438000 1.0
O O11 1 0.73377900 0.33894800 0.25219100 1.0
O O12 1 0.76622100 0.83894800 0.75219100 1.0
O O13 1 0.23377900 0.16105200 0.75219100 1.0
O O14 1 0.79371200 0.31141100 0.91119100 1.0
O O15 1 0.26622100 0.66105200 0.25219100 1.0
O O16 1 0.29371200 0.18858900 0.41119100 1.0
O O17 1 0.20628800 0.68858900 0.91119100 1.0
O O18 1 0.70628800 0.81141100 0.41119100 1.0
O O19 1 0.20472600 0.16122400 0.07438000 1.0
| [
[
0,
0,
2.621354171195
],
[
2.5066035,
2.64245,
6.9398236711950005
],
[
2.5066035,
0,
1.6452505101100001
],
[
-1.6180339672034618e-16,
2.64245,
5.96372001011
],
[
2.5066035,
0,
5.144437250448001
],
[
-1.6180339672034618e-16,
2.6... | [
[
5.013207,
0,
3.0697039530065527e-16
],
[
-3.2360679344069235e-16,
5.2849,
3.2360679344069235e-16
],
[
0,
0,
8.636939
]
] | [
3,
3,
3,
3,
50,
50,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.00396 | 2.0587 | 0 | 34 | 34 | [
"Li",
"O",
"Sn",
"Te"
] |
mp-10039 | mp-10039 | Pr3AlC | # generated using pymatgen
data_Pr3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13728300
_cell_length_b 5.13728300
_cell_length_c 5.13728300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AlC
_chemical_formula_sum 'Pr3 Al1 C1'
_cell_volume 135.58151165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13728300
_cell_length_b 5.13728300
_cell_length_c 5.13728300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AlC
_chemical_formula_sum 'Pr3 Al1 C1'
_cell_volume 135.58151165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.5686415,
2.5686415,
3.145678591132056e-16
],
[
2.5686415,
0,
2.5686415
],
[
-1.572839295566028e-16,
2.5686415,
2.5686415
],
[
0,
0,
0
],
[
2.5686415,
2.5686415,
2.5686415000000005
]
] | [
[
5.137283,
0,
3.145678591132056e-16
],
[
-3.145678591132056e-16,
5.137283,
3.145678591132056e-16
],
[
0,
0,
5.137283
]
] | [
59,
59,
59,
13,
6
] | [
1,
1,
1
] | -0.14691 | 0 | 0.054898 | 221 | 221 | [
"Pr",
"Al",
"C"
] |
mp-28828 | mp-28828 | Li6FeCl8 | # generated using pymatgen
data_Li6FeCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29885519
_cell_length_b 7.29885519
_cell_length_c 7.29885519
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6FeCl8
_chemical_formula_sum 'Li6 Fe1 Cl8'
_cell_volume 274.94716380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.00000000 0.50000000 1
Li Li4 1 0.00000000 0.50000000 0.00000000 1
Li Li5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Cl Cl7 1 0.75000000 0.75000000 0.75000000 1
Cl Cl8 1 0.75989200 0.24010800 0.24010800 1
Cl Cl9 1 0.25000000 0.25000000 0.25000000 1
Cl Cl10 1 0.24010800 0.24010800 0.75989200 1
Cl Cl11 1 0.24010800 0.75989200 0.75989200 1
Cl Cl12 1 0.75989200 0.24010800 0.75989200 1
Cl Cl13 1 0.24010800 0.75989200 0.24010800 1
Cl Cl14 1 0.75989200 0.75989200 0.24010800 1
| # generated using pymatgen
data_Li6FeCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32214000
_cell_length_b 10.32214000
_cell_length_c 10.32214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6FeCl8
_chemical_formula_sum 'Li24 Fe4 Cl32'
_cell_volume 1099.78865504
_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 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.00000000 0.25000000 1.0
Li Li2 1 0.75000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.25000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.00000000 1.0
Li Li5 1 0.75000000 0.25000000 0.00000000 1.0
Li Li6 1 0.00000000 0.75000000 0.25000000 1.0
Li Li7 1 0.75000000 0.50000000 0.75000000 1.0
Li Li8 1 0.75000000 0.50000000 0.25000000 1.0
Li Li9 1 0.00000000 0.75000000 0.75000000 1.0
Li Li10 1 0.75000000 0.25000000 0.50000000 1.0
Li Li11 1 0.75000000 0.75000000 0.50000000 1.0
Li Li12 1 0.50000000 0.25000000 0.25000000 1.0
Li Li13 1 0.25000000 0.00000000 0.75000000 1.0
Li Li14 1 0.25000000 0.00000000 0.25000000 1.0
Li Li15 1 0.50000000 0.25000000 0.75000000 1.0
Li Li16 1 0.25000000 0.75000000 0.50000000 1.0
Li Li17 1 0.25000000 0.25000000 0.50000000 1.0
Li Li18 1 0.50000000 0.75000000 0.75000000 1.0
Li Li19 1 0.25000000 0.50000000 0.25000000 1.0
Li Li20 1 0.25000000 0.50000000 0.75000000 1.0
Li Li21 1 0.50000000 0.75000000 0.25000000 1.0
Li Li22 1 0.25000000 0.25000000 0.00000000 1.0
Li Li23 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe24 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe25 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe26 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe27 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl28 1 0.75000000 0.25000000 0.25000000 1.0
Cl Cl29 1 0.00000000 0.24010800 0.00000000 1.0
Cl Cl30 1 0.75000000 0.25000000 0.75000000 1.0
Cl Cl31 1 0.74010800 0.50000000 0.00000000 1.0
Cl Cl32 1 0.00000000 0.75989200 0.00000000 1.0
Cl Cl33 1 0.00000000 0.50000000 0.25989200 1.0
Cl Cl34 1 0.00000000 0.50000000 0.74010800 1.0
Cl Cl35 1 0.75989200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.75000000 0.75000000 0.75000000 1.0
Cl Cl37 1 0.00000000 0.74010800 0.50000000 1.0
Cl Cl38 1 0.75000000 0.75000000 0.25000000 1.0
Cl Cl39 1 0.74010800 0.00000000 0.50000000 1.0
Cl Cl40 1 0.00000000 0.25989200 0.50000000 1.0
Cl Cl41 1 0.00000000 0.00000000 0.75989200 1.0
Cl Cl42 1 0.00000000 0.00000000 0.24010800 1.0
Cl Cl43 1 0.75989200 0.50000000 0.50000000 1.0
Cl Cl44 1 0.25000000 0.25000000 0.75000000 1.0
Cl Cl45 1 0.50000000 0.24010800 0.50000000 1.0
Cl Cl46 1 0.25000000 0.25000000 0.25000000 1.0
Cl Cl47 1 0.24010800 0.50000000 0.50000000 1.0
Cl Cl48 1 0.50000000 0.75989200 0.50000000 1.0
Cl Cl49 1 0.50000000 0.50000000 0.75989200 1.0
Cl Cl50 1 0.50000000 0.50000000 0.24010800 1.0
Cl Cl51 1 0.25989200 0.00000000 0.50000000 1.0
Cl Cl52 1 0.25000000 0.75000000 0.25000000 1.0
Cl Cl53 1 0.50000000 0.74010800 0.00000000 1.0
Cl Cl54 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl55 1 0.24010800 0.00000000 0.00000000 1.0
Cl Cl56 1 0.50000000 0.25989200 0.00000000 1.0
Cl Cl57 1 0.50000000 0.00000000 0.25989200 1.0
Cl Cl58 1 0.50000000 0.00000000 0.74010800 1.0
Cl Cl59 1 0.25989200 0.50000000 0.00000000 1.0
| [
[
6.320994013083896,
8.692516240585093e-16,
7.298855189999999
],
[
7.374493015264546,
2.9797451536607946,
5.4741413925
],
[
3.160497006541948,
4.3462581202925464e-16,
5.4741413925
],
[
4.213996008722598,
2.979745153660794,
3.649427595
],
[
3.160497... | [
[
6.320994013083897,
0,
3.6494275949999997
],
[
2.106998004361299,
5.959490307321588,
3.649427595000001
],
[
0,
0,
7.29885519
]
] | [
3,
3,
3,
3,
3,
3,
26,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.903317 | 0.816 | 0.031371 | 225 | 225 | [
"Cl",
"Fe",
"Li"
] |
mp-6914 | mp-6914 | CaGa | # generated using pymatgen
data_CaGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13523343
_cell_length_b 6.13523343
_cell_length_c 4.43053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.05186924
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa
_chemical_formula_sum 'Ca2 Ga2'
_cell_volume 104.83442049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64646300 0.35353700 0.25000000 1
Ca Ca1 1 0.35353700 0.64646300 0.75000000 1
Ga Ga2 1 0.93186800 0.06813200 0.25000000 1
Ga Ga3 1 0.06813200 0.93186800 0.75000000 1
| # generated using pymatgen
data_CaGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09073000
_cell_length_b 11.56850401
_cell_length_c 4.43053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa
_chemical_formula_sum 'Ca4 Ga4'
_cell_volume 209.66884131
_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 0.50000000 0.85353700 0.25000000 1.0
Ca Ca1 1 0.00000000 0.64646300 0.75000000 1.0
Ca Ca2 1 0.00000000 0.35353700 0.25000000 1.0
Ca Ca3 1 0.50000000 0.14646300 0.75000000 1.0
Ga Ga4 1 0.50000000 0.56813200 0.25000000 1.0
Ga Ga5 1 0.00000000 0.93186800 0.75000000 1.0
Ga Ga6 1 0.00000000 0.06813200 0.25000000 1.0
Ga Ga7 1 0.50000000 0.43186800 0.75000000 1.0
| [
[
2.4932200110850506,
1.107633,
0.9155437344447417
],
[
1.3634895161192147,
3.3228989999999996,
3.8559215398039806
],
[
3.593944193696783,
1.107633,
4.028370078130847
],
[
0.262765333507482,
3.3228989999999996,
0.7430951961178743
]
] | [
[
3.856709527204264,
0,
-1.3637681557512782
],
[
7.124838859317128e-16,
4.430532,
2.712918416159961e-16
],
[
0,
0,
6.13523343
]
] | [
20,
20,
31,
31
] | [
1,
1,
1
] | -0.475946 | 0 | 0 | 63 | 63 | [
"Ca",
"Ga"
] |
mp-760391 | mp-760391 | Mn2Cd3O5 | # generated using pymatgen
data_Mn2Cd3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72124978
_cell_length_b 5.74076463
_cell_length_c 8.74630053
_cell_angle_alpha 109.07897066
_cell_angle_beta 71.08973706
_cell_angle_gamma 99.45383804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cd3O5
_chemical_formula_sum 'Mn4 Cd6 O10'
_cell_volume 256.28685891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99681800 0.99899300 0.99894200 1
Mn Mn1 1 0.90276000 0.50183500 0.69952600 1
Mn Mn2 1 0.49681700 0.49901700 0.49893300 1
Mn Mn3 1 0.40274700 0.00182400 0.19953000 1
Cd Cd4 1 0.69914200 0.50093000 0.09935400 1
Cd Cd5 1 0.19915200 0.00092800 0.59934300 1
Cd Cd6 1 0.09435900 0.49795000 0.29833900 1
Cd Cd7 1 0.59435600 0.99794900 0.79833800 1
Cd Cd8 1 0.30426400 0.50428700 0.90064700 1
Cd Cd9 1 0.80426000 0.00428500 0.40064500 1
O O10 1 0.94861400 0.25292800 0.84856100 1
O O11 1 0.44861400 0.75292800 0.34856000 1
O O12 1 0.33037000 0.23048200 0.05053600 1
O O13 1 0.83034700 0.73047900 0.55052000 1
O O14 1 0.06688200 0.77232300 0.14845700 1
O O15 1 0.56685800 0.27231900 0.64844100 1
O O16 1 0.23269300 0.74351700 0.74679600 1
O O17 1 0.73264200 0.24352300 0.24681900 1
O O18 1 0.66457700 0.76195100 0.95393700 1
O O19 1 0.16462800 0.26194300 0.45391300 1
| # generated using pymatgen
data_Mn2Cd3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44220369
_cell_length_b 4.68287461
_cell_length_c 7.38639905
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.80089985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cd3O5
_chemical_formula_sum 'Mn4 Cd6 O10'
_cell_volume 256.28688302
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39732725 0.00000000 0.09888300 1.0
Mn Mn1 1 0.60267275 0.00000000 0.90111700 1.0
Mn Mn2 1 0.89732725 0.50000000 0.09888300 1.0
Mn Mn3 1 0.10267275 0.50000000 0.90111700 1.0
Cd Cd4 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd5 1 0.19556950 0.00000000 0.29842650 1.0
Cd Cd6 1 0.30443050 0.50000000 0.70157350 1.0
Cd Cd7 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd8 1 0.69556950 0.50000000 0.29842650 1.0
Cd Cd9 1 0.80443050 0.00000000 0.70157350 1.0
O O10 1 0.50000000 0.00000000 0.50000000 1.0
O O11 1 0.17983550 0.50000000 0.27876800 1.0
O O12 1 0.32016450 0.00000000 0.72123200 1.0
O O13 1 0.88750975 0.00000000 0.09552800 1.0
O O14 1 0.61249025 0.50000000 0.90447200 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.67983550 0.00000000 0.27876800 1.0
O O17 1 0.82016450 0.50000000 0.72123200 1.0
O O18 1 0.38750975 0.50000000 0.09552800 1.0
O O19 1 0.11249025 0.00000000 0.90447200 1.0
| [
[
0.3707582453266445,
5.408412386888976,
1.8897537370739919
],
[
0.7039029533739134,
2.7168665147547877,
3.7500248043722904
],
[
2.9000553719415096,
2.701610245585481,
6.251875713219517
],
[
3.233252643266133,
0.009874888206109045,
8.111989651652742
],
... | [
[
5.41245861292523,
0,
1.8541819782646867
],
[
0.3538921714369533,
5.413864148086099,
1.8764897692560543
],
[
0,
0,
8.74630053
]
] | [
25,
25,
25,
25,
48,
48,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.586475 | 0 | 0.024032 | 12 | 12 | [
"Cd",
"Mn",
"O"
] |
mp-756594 | mp-756594 | Co(NiO2)4 | # generated using pymatgen
data_Co(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71805661
_cell_length_b 5.71805661
_cell_length_c 5.85208820
_cell_angle_alpha 60.59269721
_cell_angle_beta 60.59269721
_cell_angle_gamma 59.79837916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(NiO2)4
_chemical_formula_sum 'Co1 Ni4 O8'
_cell_volume 136.28505626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1
Ni Ni1 1 0.00000000 0.50000000 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
O O5 1 0.28958300 0.75184000 0.20816700 1
O O6 1 0.71041700 0.24816000 0.79183300 1
O O7 1 0.73344200 0.73344200 0.80322200 1
O O8 1 0.26655800 0.26655800 0.19677800 1
O O9 1 0.74960300 0.74960300 0.21000600 1
O O10 1 0.25039700 0.25039700 0.78999400 1
O O11 1 0.75184000 0.28958300 0.20816700 1
O O12 1 0.24816000 0.71041700 0.79183300 1
| # generated using pymatgen
data_Co(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91401000
_cell_length_b 5.70062200
_cell_length_c 5.85208820
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.49960492
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(NiO2)4
_chemical_formula_sum 'Co2 Ni8 O16'
_cell_volume 272.57011274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.00000000 1.0
O O10 1 0.97928850 0.73112850 0.20816700 1.0
O O11 1 0.02071150 0.26887150 0.79183300 1.0
O O12 1 0.26655800 0.00000000 0.80322200 1.0
O O13 1 0.73344200 0.00000000 0.19677800 1.0
O O14 1 0.75039700 0.50000000 0.21000600 1.0
O O15 1 0.24960300 0.50000000 0.78999400 1.0
O O16 1 0.97928850 0.26887150 0.20816700 1.0
O O17 1 0.02071150 0.73112850 0.79183300 1.0
O O18 1 0.47928850 0.23112850 0.20816700 1.0
O O19 1 0.52071150 0.76887150 0.79183300 1.0
O O20 1 0.76655800 0.50000000 0.80322200 1.0
O O21 1 0.23344200 0.50000000 0.19677800 1.0
O O22 1 0.25039700 0.00000000 0.21000600 1.0
O O23 1 0.74960300 0.00000000 0.78999400 1.0
O O24 1 0.47928850 0.76887150 0.20816700 1.0
O O25 1 0.52071150 0.23112850 0.79183300 1.0
| [
[
2.4874982875274854,
0,
7.229594944195878
],
[
3.341160853387858,
2.3461929932281507,
8.622678398611653
],
[
0,
0,
0
],
[
3.341160853387858,
2.3461929932281507,
5.703694312660315
],
[
0.8536625658603728,
2.3461929932281507,
1.3930834544157... | [
[
4.974996575054971,
0,
2.7832535445864055
],
[
1.7073251317207456,
4.692385986456301,
2.78616690883155
],
[
0,
0,
5.837968171902675
]
] | [
27,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.963973 | 0.3126 | 0.038865 | 12 | 12 | [
"Co",
"Ni",
"O"
] |
mp-1101 | mp-1101 | TmAs | # generated using pymatgen
data_TmAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06652584
_cell_length_b 4.06652584
_cell_length_c 4.06652584
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAs
_chemical_formula_sum 'Tm1 As1'
_cell_volume 47.55055740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TmAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75093599
_cell_length_b 5.75093599
_cell_length_c 5.75093599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAs
_chemical_formula_sum 'Tm4 As4'
_cell_volume 190.20222908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.3478097883905695,
1.6601522223071226,
4.06652584
],
[
0,
0,
0
]
] | [
[
3.521714682585853,
0,
2.0332629200000003
],
[
1.1739048941952843,
3.3203044446142482,
2.03326292
],
[
0,
0,
4.066525839999999
]
] | [
69,
33
] | [
1,
1,
1
] | -1.498969 | 0 | 0 | 225 | 225 | [
"Tm",
"As"
] |
mp-999124 | mp-999124 | TbPd | # generated using pymatgen
data_TbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61388206
_cell_length_b 5.61388206
_cell_length_c 4.63028800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.28035181
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPd
_chemical_formula_sum 'Tb2 Pd2'
_cell_volume 91.27860710
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86297800 0.13702200 0.75000000 1
Tb Tb1 1 0.13702200 0.86297800 0.25000000 1
Pd Pd2 1 0.58557200 0.41442800 0.75000000 1
Pd Pd3 1 0.41442800 0.58557200 0.25000000 1
| # generated using pymatgen
data_TbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72200000
_cell_length_b 10.59289399
_cell_length_c 4.63028800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPd
_chemical_formula_sum 'Tb4 Pd4'
_cell_volume 182.55721397
_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 0.50000000 0.63702200 0.75000000 1.0
Tb Tb1 1 0.00000000 0.86297800 0.25000000 1.0
Tb Tb2 1 0.00000000 0.13702200 0.75000000 1.0
Tb Tb3 1 0.50000000 0.36297800 0.25000000 1.0
Pd Pd4 1 0.50000000 0.91442800 0.75000000 1.0
Pd Pd5 1 0.00000000 0.58557200 0.25000000 1.0
Pd Pd6 1 0.00000000 0.41442800 0.75000000 1.0
Pd Pd7 1 0.50000000 0.08557200 0.25000000 1.0
| [
[
3.030382427147598,
3.472716,
3.010653090366051
],
[
0.48115833883670095,
1.157572,
1.369387232783983
],
[
2.056259949418958,
3.472716,
0.23827905774593178
],
[
1.4552808165653413,
1.157572,
4.141761265404102
]
] | [
[
3.5115407659842988,
0,
-1.2338417368499661
],
[
7.446071007325933e-16,
4.630288,
2.8352336891652e-16
],
[
0,
0,
5.61388206
]
] | [
65,
65,
46,
46
] | [
1,
1,
1
] | -0.911486 | 0 | 0.004764 | 63 | 63 | [
"Tb",
"Pd"
] |
mp-5709 | mp-5709 | Tl3PO4 | # generated using pymatgen
data_Tl3PO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86042959
_cell_length_b 8.86042959
_cell_length_c 5.21791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3PO4
_chemical_formula_sum 'Tl6 P2 O8'
_cell_volume 354.76202062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.71920300 0.08945000 0.99827700 1
Tl Tl1 1 0.91055000 0.62975200 0.99827700 1
Tl Tl2 1 0.62975200 0.71920300 0.49827700 1
Tl Tl3 1 0.28079700 0.91055000 0.49827700 1
Tl Tl4 1 0.08945000 0.37024800 0.49827700 1
Tl Tl5 1 0.37024800 0.28079700 0.99827700 1
P P6 1 0.33333300 0.66666700 0.98707900 1
P P7 1 0.66666700 0.33333300 0.48707900 1
O O8 1 0.60199200 0.14355700 0.58148900 1
O O9 1 0.45843500 0.60199200 0.08148900 1
O O10 1 0.14355700 0.54156500 0.08148900 1
O O11 1 0.85644300 0.45843500 0.58148900 1
O O12 1 0.33333300 0.66666700 0.68422300 1
O O13 1 0.39800800 0.85644300 0.08148900 1
O O14 1 0.66666700 0.33333300 0.18422300 1
O O15 1 0.54156500 0.39800800 0.58148900 1
| # generated using pymatgen
data_Tl3PO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86042959
_cell_length_b 8.86042959
_cell_length_c 5.21791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3PO4
_chemical_formula_sum 'Tl6 P2 O8'
_cell_volume 354.76200945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.71920300 0.08945000 0.99827700 1.0
Tl Tl1 1 0.91055000 0.62975300 0.99827700 1.0
Tl Tl2 1 0.62975300 0.71920300 0.49827700 1.0
Tl Tl3 1 0.28079700 0.91055000 0.49827700 1.0
Tl Tl4 1 0.08945000 0.37024700 0.49827700 1.0
Tl Tl5 1 0.37024700 0.28079700 0.99827700 1.0
P P6 1 0.33333333 0.66666667 0.98707900 1.0
P P7 1 0.66666667 0.33333333 0.48707900 1.0
O O8 1 0.60199200 0.14355700 0.58148900 1.0
O O9 1 0.45843500 0.60199200 0.08148900 1.0
O O10 1 0.14355700 0.54156500 0.08148900 1.0
O O11 1 0.85644300 0.45843500 0.58148900 1.0
O O12 1 0.33333333 0.66666667 0.68422300 1.0
O O13 1 0.39800800 0.85644300 0.08148900 1.0
O O14 1 0.66666667 0.33333333 0.18422300 1.0
O O15 1 0.54156500 0.39800800 0.58148900 1.0
| [
[
0.008990465822000982,
2.1546557231532693,
2.0365563366714325
],
[
0.008990465822000998,
0.6863818147489474,
5.976155932276173
],
[
2.6179474658220006,
2.841045211259563,
-0.8477040304084137
],
[
2.617947465822002,
5.51870162451522,
2.3936580525347653
]... | [
[
5.217914,
0,
3.1950508391630814e-16
],
[
2.9377975756964693e-15,
7.673357347668489,
-4.430215200793803
],
[
0,
0,
8.86042959
]
] | [
81,
81,
81,
81,
81,
81,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.897976 | 2.6408 | 0 | 173 | 173 | [
"O",
"P",
"Tl"
] |
mp-758452 | mp-758452 | V2CoO4 | # generated using pymatgen
data_V2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01843225
_cell_length_b 6.04641538
_cell_length_c 6.06735298
_cell_angle_alpha 119.88520732
_cell_angle_beta 119.96458853
_cell_angle_gamma 89.99951317
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO4
_chemical_formula_sum 'V4 Co2 O8'
_cell_volume 156.47690872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998800 0.49999600 0.49999400 1
V V1 1 0.50000700 0.00002800 0.00002100 1
V V2 1 0.50001000 0.49999100 0.49998300 1
V V3 1 0.50000700 0.49999200 0.00001900 1
Co Co4 1 0.87293700 0.12432500 0.74866100 1
Co Co5 1 0.12705800 0.87567300 0.25133600 1
O O6 1 0.73678800 0.25746500 0.01502000 1
O O7 1 0.74297600 0.26100500 0.48187900 1
O O8 1 0.28309100 0.26195000 0.02386300 1
O O9 1 0.74303800 0.72087300 0.48182900 1
O O10 1 0.25696200 0.27912300 0.51816700 1
O O11 1 0.71690700 0.73805000 0.97613700 1
O O12 1 0.25702300 0.73899400 0.51811600 1
O O13 1 0.26320700 0.74253300 0.98497700 1
| # generated using pymatgen
data_V2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55414342
_cell_length_b 8.55414342
_cell_length_c 8.55414342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO4
_chemical_formula_sum 'V16 Co8 O32'
_cell_volume 625.93549916
_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
V V0 1 0.12500000 0.12500000 0.12500000 1.0
V V1 1 0.12500000 0.87500000 0.87500000 1.0
V V2 1 0.87500000 0.87500000 0.12500000 1.0
V V3 1 0.87500000 0.12500000 0.87500000 1.0
V V4 1 0.12500000 0.62500000 0.62500000 1.0
V V5 1 0.12500000 0.37500000 0.37500000 1.0
V V6 1 0.87500000 0.37500000 0.62500000 1.0
V V7 1 0.87500000 0.62500000 0.37500000 1.0
V V8 1 0.62500000 0.12500000 0.62500000 1.0
V V9 1 0.62500000 0.87500000 0.37500000 1.0
V V10 1 0.37500000 0.87500000 0.62500000 1.0
V V11 1 0.37500000 0.12500000 0.37500000 1.0
V V12 1 0.62500000 0.62500000 0.12500000 1.0
V V13 1 0.62500000 0.37500000 0.87500000 1.0
V V14 1 0.37500000 0.37500000 0.12500000 1.0
V V15 1 0.37500000 0.62500000 0.87500000 1.0
Co Co16 1 0.75000000 0.75000000 0.75000000 1.0
Co Co17 1 0.00000000 0.50000000 0.00000000 1.0
Co Co18 1 0.75000000 0.25000000 0.25000000 1.0
Co Co19 1 0.00000000 0.00000000 0.50000000 1.0
Co Co20 1 0.25000000 0.75000000 0.25000000 1.0
Co Co21 1 0.50000000 0.50000000 0.50000000 1.0
Co Co22 1 0.25000000 0.25000000 0.75000000 1.0
Co Co23 1 0.50000000 0.00000000 0.00000000 1.0
O O24 1 0.11556983 0.11556983 0.88443017 1.0
O O25 1 0.61556983 0.88443017 0.61556983 1.0
O O26 1 0.88443017 0.88443017 0.88443017 1.0
O O27 1 0.88443017 0.11556983 0.11556983 1.0
O O28 1 0.86556983 0.13443017 0.63443017 1.0
O O29 1 0.86556983 0.36556983 0.86556983 1.0
O O30 1 0.13443017 0.36556983 0.13443017 1.0
O O31 1 0.63443017 0.13443017 0.86556983 1.0
O O32 1 0.11556983 0.61556983 0.38443017 1.0
O O33 1 0.61556983 0.38443017 0.11556983 1.0
O O34 1 0.88443017 0.38443017 0.38443017 1.0
O O35 1 0.88443017 0.61556983 0.61556983 1.0
O O36 1 0.86556983 0.63443017 0.13443017 1.0
O O37 1 0.86556983 0.86556983 0.36556983 1.0
O O38 1 0.13443017 0.86556983 0.63443017 1.0
O O39 1 0.63443017 0.63443017 0.36556983 1.0
O O40 1 0.61556983 0.11556983 0.38443017 1.0
O O41 1 0.11556983 0.88443017 0.11556983 1.0
O O42 1 0.38443017 0.88443017 0.38443017 1.0
O O43 1 0.38443017 0.11556983 0.61556983 1.0
O O44 1 0.36556983 0.13443017 0.13443017 1.0
O O45 1 0.36556983 0.36556983 0.36556983 1.0
O O46 1 0.63443017 0.36556983 0.63443017 1.0
O O47 1 0.13443017 0.13443017 0.36556983 1.0
O O48 1 0.61556983 0.61556983 0.88443017 1.0
O O49 1 0.11556983 0.38443017 0.61556983 1.0
O O50 1 0.38443017 0.38443017 0.88443017 1.0
O O51 1 0.38443017 0.61556983 0.11556983 1.0
O O52 1 0.36556983 0.63443017 0.63443017 1.0
O O53 1 0.36556983 0.86556983 0.86556983 1.0
O O54 1 0.63443017 0.86556983 0.13443017 1.0
O O55 1 0.13443017 0.63443017 0.86556983 1.0
| [
[
3.4753328860941073,
2.473139759032833,
9.044911774506543
],
[
2.616050087526579,
0.00013849693448131448,
7.533397916563046
],
[
0.8594217370388467,
2.47311502743739,
7.55783642955505
],
[
3.475294618824012,
2.473119973756478,
6.021919613094508
],
[
... | [
[
5.232150434120447,
0,
2.9742442035874053
],
[
1.7185918726079585,
4.946319088618375,
3.023113144469674
],
[
0,
0,
6.046275130946065
]
] | [
23,
23,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.227433 | 0 | 0 | 227 | 227 | [
"Co",
"O",
"V"
] |
mp-862897 | mp-862897 | PmCdPt2 | # generated using pymatgen
data_PmCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88764652
_cell_length_b 4.88764652
_cell_length_c 4.88764652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmCdPt2
_chemical_formula_sum 'Pm1 Cd1 Pt2'
_cell_volume 82.56279219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91217600
_cell_length_b 6.91217600
_cell_length_c 6.91217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmCdPt2
_chemical_formula_sum 'Pm4 Cd4 Pt8'
_cell_volume 330.25116829
_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.8218840340257367,
1.9953733361816486,
4.887646519999998
],
[
4.2328260510386055,
2.993060004272473,
7.331469779999998
],
[
1.4109420170128686,
0.9976866680908247,
2.443823259999999
]
] | [
[
4.232826051038606,
0,
2.4438232599999994
],
[
1.4109420170128675,
3.990746672363297,
2.44382326
],
[
0,
0,
4.887646519999999
]
] | [
61,
48,
78,
78
] | [
1,
1,
1
] | -0.739282 | 0 | 0 | 225 | 225 | [
"Pm",
"Cd",
"Pt"
] |
mp-16560 | mp-16560 | KEr2CuSe4 | # generated using pymatgen
data_KEr2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28608858
_cell_length_b 7.28608858
_cell_length_c 14.30799600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.41208461
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEr2CuSe4
_chemical_formula_sum 'K2 Er4 Cu2 Se8'
_cell_volume 409.09905695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11284600 0.88715400 0.25000000 1
K K1 1 0.88715400 0.11284600 0.75000000 1
Er Er2 1 0.36592300 0.63407700 0.43486500 1
Er Er3 1 0.63407700 0.36592300 0.56513500 1
Er Er4 1 0.63407700 0.36592300 0.93486500 1
Er Er5 1 0.36592300 0.63407700 0.06513500 1
Cu Cu6 1 0.83946800 0.16053200 0.25000000 1
Cu Cu7 1 0.16053200 0.83946800 0.75000000 1
Se Se8 1 0.56385200 0.43614800 0.75000000 1
Se Se9 1 0.43614800 0.56385200 0.25000000 1
Se Se10 1 0.26477400 0.73522600 0.88946800 1
Se Se11 1 0.73522600 0.26477400 0.11053200 1
Se Se12 1 0.73522600 0.26477400 0.38946800 1
Se Se13 1 0.26477400 0.73522600 0.61053200 1
Se Se14 1 0.00000000 0.00000000 0.00000000 1
Se Se15 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_KEr2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08845000
_cell_length_b 13.98688399
_cell_length_c 14.30799600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEr2CuSe4
_chemical_formula_sum 'K4 Er8 Cu4 Se16'
_cell_volume 818.19811293
_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 0.50000000 0.38715400 0.75000000 1.0
K K1 1 0.00000000 0.11284600 0.25000000 1.0
K K2 1 0.00000000 0.88715400 0.75000000 1.0
K K3 1 0.50000000 0.61284600 0.25000000 1.0
Er Er4 1 0.50000000 0.13407700 0.93486500 1.0
Er Er5 1 0.00000000 0.36592300 0.06513500 1.0
Er Er6 1 0.00000000 0.36592300 0.43486500 1.0
Er Er7 1 0.50000000 0.13407700 0.56513500 1.0
Er Er8 1 0.00000000 0.63407700 0.93486500 1.0
Er Er9 1 0.50000000 0.86592300 0.06513500 1.0
Er Er10 1 0.50000000 0.86592300 0.43486500 1.0
Er Er11 1 0.00000000 0.63407700 0.56513500 1.0
Cu Cu12 1 0.00000000 0.16053200 0.75000000 1.0
Cu Cu13 1 0.50000000 0.33946800 0.25000000 1.0
Cu Cu14 1 0.50000000 0.66053200 0.75000000 1.0
Cu Cu15 1 0.00000000 0.83946800 0.25000000 1.0
Se Se16 1 0.00000000 0.43614800 0.25000000 1.0
Se Se17 1 0.50000000 0.06385200 0.75000000 1.0
Se Se18 1 0.50000000 0.23522600 0.38946800 1.0
Se Se19 1 0.00000000 0.26477400 0.61053200 1.0
Se Se20 1 0.00000000 0.26477400 0.88946800 1.0
Se Se21 1 0.50000000 0.23522600 0.11053200 1.0
Se Se22 1 0.00000000 0.00000000 0.50000000 1.0
Se Se23 1 0.00000000 0.00000000 0.00000000 1.0
Se Se24 1 0.50000000 0.93614800 0.25000000 1.0
Se Se25 1 0.00000000 0.56385200 0.75000000 1.0
Se Se26 1 0.00000000 0.73522600 0.38946800 1.0
Se Se27 1 0.50000000 0.76477400 0.61053200 1.0
Se Se28 1 0.50000000 0.76477400 0.88946800 1.0
Se Se29 1 0.00000000 0.73522600 0.11053200 1.0
Se Se30 1 0.50000000 0.50000000 0.50000000 1.0
Se Se31 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.044224998800784,
5.415078084953951,
10.730997
],
[
-5.365782406796286e-16,
1.57836391093651,
3.5769990000000003
],
[
2.0442249988007846,
1.8753194449660107,
8.08594931946
],
[
-3.1113009555799363e-16,
5.11812255092445,
6.22204668054
],
[
-3.111... | [
[
4.088449997601569,
0,
1.1581636246250239e-15
],
[
-2.044224998800785,
6.993441995890461,
4.461442528900543e-16
],
[
0,
0,
14.307996
]
] | [
19,
19,
68,
68,
68,
68,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.728139 | 1.0567 | 0 | 63 | 63 | [
"Cu",
"Er",
"K",
"Se"
] |
mp-1226280 | mp-1226280 | Cr4CdAgSe8 | # generated using pymatgen
data_Cr4CdAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65316943
_cell_length_b 7.65316943
_cell_length_c 7.65316943
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CdAgSe8
_chemical_formula_sum 'Cr4 Cd1 Ag1 Se8'
_cell_volume 316.96330457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62974700 0.12341800 0.12341800 1
Cr Cr1 1 0.12341800 0.62974700 0.12341800 1
Cr Cr2 1 0.12341800 0.12341800 0.62974700 1
Cr Cr3 1 0.12341800 0.12341800 0.12341800 1
Cd Cd4 1 0.50000000 0.50000000 0.50000000 1
Ag Ag5 1 0.75000000 0.75000000 0.75000000 1
Se Se6 1 0.33177800 0.88940700 0.88940700 1
Se Se7 1 0.88940700 0.33177800 0.88940700 1
Se Se8 1 0.88940700 0.88940700 0.33177800 1
Se Se9 1 0.88940700 0.88940700 0.88940700 1
Se Se10 1 0.92212900 0.35929000 0.35929000 1
Se Se11 1 0.35929000 0.92212900 0.35929000 1
Se Se12 1 0.35929000 0.35929000 0.92212900 1
Se Se13 1 0.35929000 0.35929000 0.35929000 1
| # generated using pymatgen
data_Cr4CdAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82321600
_cell_length_b 10.82321600
_cell_length_c 10.82321600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CdAgSe8
_chemical_formula_sum 'Cr16 Cd4 Ag4 Se32'
_cell_volume 1267.85321934
_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 0.87658233 0.12341767 0.12341767 1.0
Cr Cr1 1 0.87658233 0.37658233 0.37658233 1.0
Cr Cr2 1 0.62341767 0.12341767 0.37658233 1.0
Cr Cr3 1 0.62341767 0.37658233 0.12341767 1.0
Cr Cr4 1 0.87658233 0.62341767 0.62341767 1.0
Cr Cr5 1 0.87658233 0.87658233 0.87658233 1.0
Cr Cr6 1 0.62341767 0.62341767 0.87658233 1.0
Cr Cr7 1 0.62341767 0.87658233 0.62341767 1.0
Cr Cr8 1 0.37658233 0.12341767 0.62341767 1.0
Cr Cr9 1 0.37658233 0.37658233 0.87658233 1.0
Cr Cr10 1 0.12341767 0.12341767 0.87658233 1.0
Cr Cr11 1 0.12341767 0.37658233 0.62341767 1.0
Cr Cr12 1 0.37658233 0.62341767 0.12341767 1.0
Cr Cr13 1 0.37658233 0.87658233 0.37658233 1.0
Cr Cr14 1 0.12341767 0.62341767 0.37658233 1.0
Cr Cr15 1 0.12341767 0.87658233 0.12341767 1.0
Cd Cd16 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd17 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd18 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd19 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag20 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag21 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag22 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag23 1 0.25000000 0.25000000 0.25000000 1.0
Se Se24 1 0.61059267 0.88940733 0.38940733 1.0
Se Se25 1 0.61059267 0.61059267 0.11059267 1.0
Se Se26 1 0.88940733 0.88940733 0.11059267 1.0
Se Se27 1 0.88940733 0.61059267 0.38940733 1.0
Se Se28 1 0.64070967 0.85929033 0.85929033 1.0
Se Se29 1 0.64070967 0.14070967 0.14070967 1.0
Se Se30 1 0.85929033 0.85929033 0.64070967 1.0
Se Se31 1 0.85929033 0.14070967 0.35929033 1.0
Se Se32 1 0.61059267 0.38940733 0.88940733 1.0
Se Se33 1 0.61059267 0.11059267 0.61059267 1.0
Se Se34 1 0.88940733 0.38940733 0.61059267 1.0
Se Se35 1 0.88940733 0.11059267 0.88940733 1.0
Se Se36 1 0.64070967 0.35929033 0.35929033 1.0
Se Se37 1 0.64070967 0.64070967 0.64070967 1.0
Se Se38 1 0.85929033 0.35929033 0.14070967 1.0
Se Se39 1 0.85929033 0.64070967 0.85929033 1.0
Se Se40 1 0.11059267 0.88940733 0.88940733 1.0
Se Se41 1 0.11059267 0.61059267 0.61059267 1.0
Se Se42 1 0.38940733 0.88940733 0.61059267 1.0
Se Se43 1 0.38940733 0.61059267 0.88940733 1.0
Se Se44 1 0.14070967 0.85929033 0.35929033 1.0
Se Se45 1 0.14070967 0.14070967 0.64070967 1.0
Se Se46 1 0.35929033 0.85929033 0.14070967 1.0
Se Se47 1 0.35929033 0.14070967 0.85929033 1.0
Se Se48 1 0.11059267 0.38940733 0.38940733 1.0
Se Se49 1 0.11059267 0.11059267 0.11059267 1.0
Se Se50 1 0.38940733 0.38940733 0.11059267 1.0
Se Se51 1 0.38940733 0.11059267 0.38940733 1.0
Se Se52 1 0.14070967 0.35929033 0.85929033 1.0
Se Se53 1 0.14070967 0.64070967 0.14070967 1.0
Se Se54 1 0.35929033 0.35929033 0.64070967 1.0
Se Se55 1 0.35929033 0.64070967 0.35929033 1.0
| [
[
7.746465953365,
5.477573919265102,
9.542243332838767
],
[
7.746465953365,
5.477573919265102,
13.417264957161235
],
[
6.627843564405901,
2.313632011984802,
11.479754145
],
[
4.390598786487702,
5.477573919265102,
11.479754145
],
[
4.418559430564313... | [
[
6.627839145846472,
0,
3.826584715000001
],
[
2.2092797152821557,
6.248786672855593,
3.8265847150000005
],
[
0,
0,
7.653169429999999
]
] | [
24,
24,
24,
24,
48,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.766467 | 0 | 0 | 216 | 216 | [
"Ag",
"Cd",
"Cr",
"Se"
] |
mp-30317 | mp-30317 | Sr2AuN | # generated using pymatgen
data_Sr2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79152057
_cell_length_b 9.79152057
_cell_length_c 5.30453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.66972448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AuN
_chemical_formula_sum 'Sr4 Au2 N2'
_cell_volume 193.22733887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21427300 0.78572700 0.75000000 1
Sr Sr1 1 0.78572700 0.21427300 0.25000000 1
Sr Sr2 1 0.60096400 0.39903600 0.25000000 1
Sr Sr3 1 0.39903600 0.60096400 0.75000000 1
Au Au4 1 0.03985800 0.96014200 0.75000000 1
Au Au5 1 0.96014200 0.03985800 0.25000000 1
N N6 1 0.19292400 0.80707600 0.25000000 1
N N7 1 0.80707600 0.19292400 0.75000000 1
| # generated using pymatgen
data_Sr2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79201000
_cell_length_b 19.21239601
_cell_length_c 5.30453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AuN
_chemical_formula_sum 'Sr8 Au4 N4'
_cell_volume 386.45467815
_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 0.00000000 0.78572700 0.75000000 1.0
Sr Sr1 1 0.50000000 0.71427300 0.25000000 1.0
Sr Sr2 1 0.50000000 0.89903600 0.25000000 1.0
Sr Sr3 1 0.00000000 0.60096400 0.75000000 1.0
Sr Sr4 1 0.50000000 0.28572700 0.75000000 1.0
Sr Sr5 1 0.00000000 0.21427300 0.25000000 1.0
Sr Sr6 1 0.00000000 0.39903600 0.25000000 1.0
Sr Sr7 1 0.50000000 0.10096400 0.75000000 1.0
Au Au8 1 0.00000000 0.96014200 0.75000000 1.0
Au Au9 1 0.50000000 0.53985800 0.25000000 1.0
Au Au10 1 0.50000000 0.46014200 0.75000000 1.0
Au Au11 1 0.00000000 0.03985800 0.25000000 1.0
N N12 1 0.00000000 0.80707600 0.25000000 1.0
N N13 1 0.50000000 0.69292400 0.75000000 1.0
N N14 1 0.50000000 0.30707600 0.25000000 1.0
N N15 1 0.00000000 0.19292400 0.75000000 1.0
| [
[
0.7971468199037026,
3.9784034999999998,
4.038781641693229
],
[
2.92309240717438,
1.3261345,
5.018463809659108
],
[
2.235729846861753,
1.3261345,
1.5359092532559866
],
[
1.4845093802163303,
3.9784034999999998,
7.52133619809635
],
[
0.1482812951128... | [
[
3.7202392270780815,
0,
-0.7342751186476625
],
[
8.530347703870405e-16,
5.304538,
3.248092741327751e-16
],
[
0,
0,
9.79152057
]
] | [
38,
38,
38,
38,
79,
79,
7,
7
] | [
1,
1,
1
] | -0.726484 | 0.0029 | 0.015276 | 63 | 63 | [
"Au",
"N",
"Sr"
] |
mp-1105273 | mp-1105273 | CsBi2Br7 | # generated using pymatgen
data_CsBi2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81628500
_cell_length_b 9.84025031
_cell_length_c 10.84411851
_cell_angle_alpha 75.91576553
_cell_angle_beta 83.54758678
_cell_angle_gamma 76.30281458
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBi2Br7
_chemical_formula_sum 'Cs2 Bi4 Br14'
_cell_volume 784.65872460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38828800 0.85935500 0.31514700 1
Cs Cs1 1 0.61171200 0.14064500 0.68485300 1
Bi Bi2 1 0.87127400 0.64210500 0.62501200 1
Bi Bi3 1 0.12872600 0.35789500 0.37498800 1
Bi Bi4 1 0.30648100 0.70534100 0.93892600 1
Bi Bi5 1 0.69351900 0.29465900 0.06107400 1
Br Br6 1 0.86784300 0.87096500 0.43186300 1
Br Br7 1 0.13215700 0.12903500 0.56813700 1
Br Br8 1 0.96701600 0.78999600 0.79274300 1
Br Br9 1 0.03298400 0.21000400 0.20725700 1
Br Br10 1 0.50299500 0.76432000 0.67529200 1
Br Br11 1 0.49700500 0.23568000 0.32470800 1
Br Br12 1 0.76396000 0.48548100 0.45208100 1
Br Br13 1 0.23604000 0.51451900 0.54791900 1
Br Br14 1 0.89366500 0.34740000 0.83123100 1
Br Br15 1 0.10633500 0.65260000 0.16876900 1
Br Br16 1 0.27090400 0.97975800 0.94729000 1
Br Br17 1 0.72909600 0.02024200 0.05271000 1
Br Br18 1 0.61807000 0.62426600 0.06701100 1
Br Br19 1 0.38193000 0.37573400 0.93298900 1
| # generated using pymatgen
data_CsBi2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81628500
_cell_length_b 9.84025031
_cell_length_c 10.84411851
_cell_angle_alpha 75.91576553
_cell_angle_beta 83.54758678
_cell_angle_gamma 76.30281458
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBi2Br7
_chemical_formula_sum 'Cs2 Bi4 Br14'
_cell_volume 784.65872499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38828800 0.85935500 0.31514700 1.0
Cs Cs1 1 0.61171200 0.14064500 0.68485300 1.0
Bi Bi2 1 0.87127400 0.64210500 0.62501200 1.0
Bi Bi3 1 0.12872600 0.35789500 0.37498800 1.0
Bi Bi4 1 0.30648100 0.70534100 0.93892600 1.0
Bi Bi5 1 0.69351900 0.29465900 0.06107400 1.0
Br Br6 1 0.86784300 0.87096500 0.43186300 1.0
Br Br7 1 0.13215700 0.12903500 0.56813700 1.0
Br Br8 1 0.96701600 0.78999600 0.79274300 1.0
Br Br9 1 0.03298400 0.21000400 0.20725700 1.0
Br Br10 1 0.50299500 0.76432000 0.67529200 1.0
Br Br11 1 0.49700500 0.23568000 0.32470800 1.0
Br Br12 1 0.76396000 0.48548100 0.45208100 1.0
Br Br13 1 0.23604000 0.51451900 0.54791900 1.0
Br Br14 1 0.89366500 0.34740000 0.83123100 1.0
Br Br15 1 0.10633500 0.65260000 0.16876900 1.0
Br Br16 1 0.27090400 0.97975800 0.94729000 1.0
Br Br17 1 0.72909600 0.02024200 0.05271000 1.0
Br Br18 1 0.61807000 0.62426600 0.06701100 1.0
Br Br19 1 0.38193000 0.37573400 0.93298900 1.0
| [
[
4.798145330864289,
8.006054623479677,
5.8163722369600706
],
[
5.042742066794951,
1.3102984826053252,
8.300731029485437
],
[
8.098786605064587,
5.982076911182712,
9.080601134250827
],
[
1.7421007925946534,
3.3342761949022925,
5.03650213219468
],
[
... | [
[
7.766773004161122,
0,
0.8783782232381561
],
[
2.074114393498118,
9.316353106085003,
2.3946065332073516
],
[
0,
0,
10.84411851
]
] | [
55,
55,
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.364731 | 2.8654 | 0.010214 | 2 | 2 | [
"Bi",
"Br",
"Cs"
] |
mp-754729 | mp-754729 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71778200
_cell_length_b 7.55760147
_cell_length_c 5.64215146
_cell_angle_alpha 94.99434227
_cell_angle_beta 89.99992033
_cell_angle_gamma 90.00166903
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.40777766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53468800 0.67686600 0.17977300 1
V V1 1 0.46531800 0.98979700 0.48688600 1
V V2 1 0.50002700 0.33335500 0.83328300 1
V V3 1 0.96532400 0.67687200 0.67975000 1
V V4 1 0.00001600 0.33335300 0.33337600 1
V V5 1 0.03469000 0.98980000 0.98686700 1
O O6 1 0.81196800 0.44227500 0.63665700 1
O O7 1 0.79689100 0.77550500 0.97443300 1
O O8 1 0.70308300 0.77548500 0.47436700 1
O O9 1 0.68802200 0.44232900 0.13666700 1
O O10 1 0.31196900 0.22441300 0.53002300 1
O O11 1 0.29684700 0.89115200 0.19223800 1
O O12 1 0.18802100 0.22435800 0.03001200 1
O O13 1 0.20313000 0.89117300 0.69230200 1
F F14 1 0.79586400 0.09124300 0.29048900 1
F F15 1 0.70413700 0.09123700 0.79046200 1
F F16 1 0.29580100 0.57539400 0.87619500 1
F F17 1 0.20420300 0.57539300 0.37621900 1
| # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64215146
_cell_length_b 4.71778200
_cell_length_c 7.55760147
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.99434227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.40777762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34643100 0.53468800 0.84354750 1.0
V V1 1 0.65356900 0.46531200 0.15645250 1.0
V V2 1 0.00000000 0.50000000 0.50000000 1.0
V V3 1 0.84643100 0.96531200 0.84354750 1.0
V V4 1 0.50000000 0.00000000 0.50000000 1.0
V V5 1 0.15356900 0.03468800 0.15645250 1.0
O O6 1 0.80331500 0.81196800 0.60895650 1.0
O O7 1 0.14109100 0.79689100 0.94218650 1.0
O O8 1 0.64109100 0.70310900 0.94218650 1.0
O O9 1 0.30331500 0.68803200 0.60895650 1.0
O O10 1 0.69668500 0.31196800 0.39104350 1.0
O O11 1 0.35890900 0.29689100 0.05781350 1.0
O O12 1 0.19668500 0.18803200 0.39104350 1.0
O O13 1 0.85890900 0.20310900 0.05781350 1.0
F F14 1 0.45714700 0.79586400 0.25792450 1.0
F F15 1 0.95714700 0.70413600 0.25792450 1.0
F F16 1 0.04285300 0.29586400 0.74207550 1.0
F F17 1 0.54285300 0.20413600 0.74207550 1.0
| [
[
2.522540259074459,
1.0104554764609714,
2.5304943330843375
],
[
2.1952657370047675,
2.7366546984929694,
0.3163281183952794
],
[
2.3590129936126076,
4.683658673948968,
5.447770707508618
],
[
4.554183796217632,
3.8206911500856378,
2.7760923115445633
],
... | [
[
4.717781997998337,
0,
0.00013742931429343825
],
[
-0.000006462990973170326,
5.620729900824771,
0.49119087889814134
],
[
0,
0,
7.55760147
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.685195 | 0.4193 | 0.043586 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-865922 | mp-865922 | FeH4Br3N | # generated using pymatgen
data_FeH4Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49331822
_cell_length_b 7.49331822
_cell_length_c 6.14191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000194
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH4Br3N
_chemical_formula_sum 'Fe2 H8 Br6 N2'
_cell_volume 298.66397996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.01056600 1
Fe Fe1 1 0.00000000 0.00000000 0.51056600 1
H H2 1 0.33333300 0.66666700 0.06933600 1
H H3 1 0.33391900 0.53434100 0.28913200 1
H H4 1 0.20042200 0.66608100 0.28913200 1
H H5 1 0.46565900 0.79957800 0.28913200 1
H H6 1 0.66666700 0.33333300 0.56933600 1
H H7 1 0.66608100 0.46565900 0.78913200 1
H H8 1 0.79957800 0.33391900 0.78913200 1
H H9 1 0.53434100 0.20042200 0.78913200 1
Br Br10 1 0.79647800 0.12069100 0.26274400 1
Br Br11 1 0.32421300 0.20352200 0.26274400 1
Br Br12 1 0.87930900 0.67578700 0.26274400 1
Br Br13 1 0.20352200 0.87930900 0.76274400 1
Br Br14 1 0.67578700 0.79647800 0.76274400 1
Br Br15 1 0.12069100 0.32421300 0.76274400 1
N N16 1 0.33333300 0.66666700 0.23798300 1
N N17 1 0.66666700 0.33333300 0.73798300 1
| # generated using pymatgen
data_FeH4Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49331822
_cell_length_b 7.49331822
_cell_length_c 6.14191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH4Br3N
_chemical_formula_sum 'Fe2 H8 Br6 N2'
_cell_volume 298.66398584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.01056600 1.0
Fe Fe1 1 0.00000000 0.00000000 0.51056600 1.0
H H2 1 0.33333333 0.66666667 0.06933600 1.0
H H3 1 0.33391900 0.53434100 0.28913200 1.0
H H4 1 0.20042200 0.66608100 0.28913200 1.0
H H5 1 0.46565900 0.79957800 0.28913200 1.0
H H6 1 0.66666667 0.33333333 0.56933600 1.0
H H7 1 0.66608100 0.46565900 0.78913200 1.0
H H8 1 0.79957800 0.33391900 0.78913200 1.0
H H9 1 0.53434100 0.20042200 0.78913200 1.0
Br Br10 1 0.79647800 0.12069100 0.26274400 1.0
Br Br11 1 0.32421300 0.20352200 0.26274400 1.0
Br Br12 1 0.87930900 0.67578700 0.26274400 1.0
Br Br13 1 0.20352200 0.87930900 0.76274400 1.0
Br Br14 1 0.67578700 0.79647800 0.76274400 1.0
Br Br15 1 0.12069100 0.32421300 0.76274400 1.0
N N16 1 0.33333333 0.66666667 0.23798300 1.0
N N17 1 0.66666667 0.33333333 0.73798300 1.0
| [
[
6.0770205155440005,
0,
3.721101861356879e-16
],
[
3.0060625155440004,
0,
1.8406824188489005e-16
],
[
5.716060112224002,
4.32626920686747,
1.4648482709242798e-7
],
[
4.366091543088002,
4.322468579369236,
-0.9937524760029296
],
[
4.366091543088002,... | [
[
6.141916,
0,
3.7608388850159577e-16
],
[
2.484512830281647e-15,
6.489403810301204,
-3.7466588902727587
],
[
0,
0,
7.493318219999999
]
] | [
26,
26,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
35,
35,
7,
7
] | [
1,
1,
1
] | -0.726072 | 0 | 0.003273 | 173 | 173 | [
"Br",
"Fe",
"H",
"N"
] |
mp-1222181 | mp-1222181 | Mn12Pt4N | # generated using pymatgen
data_Mn12Pt4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26374100
_cell_length_b 4.19785000
_cell_length_c 9.30672529
_cell_angle_alpha 89.84000151
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Pt4N
_chemical_formula_sum 'Mn12 Pt4 N1'
_cell_volume 205.64427775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.76469100 0.17057100 1
Mn Mn1 1 0.50000000 0.75248900 0.64539400 1
Mn Mn2 1 0.72722600 0.75206800 0.42757900 1
Mn Mn3 1 0.25777800 0.75972800 0.91396700 1
Mn Mn4 1 0.27277400 0.75206800 0.42757900 1
Mn Mn5 1 0.74222200 0.75972800 0.91396700 1
Mn Mn6 1 0.50000000 0.24751100 0.35460600 1
Mn Mn7 1 0.00000000 0.23530900 0.82942900 1
Mn Mn8 1 0.74222200 0.24027200 0.08603300 1
Mn Mn9 1 0.27277400 0.24793200 0.57242100 1
Mn Mn10 1 0.25777800 0.24027200 0.08603300 1
Mn Mn11 1 0.72722600 0.24793200 0.57242100 1
Pt Pt12 1 0.50000000 0.74624000 0.17743700 1
Pt Pt13 1 0.00000000 0.74761000 0.65845600 1
Pt Pt14 1 0.00000000 0.25239000 0.34154400 1
Pt Pt15 1 0.50000000 0.25376000 0.82256200 1
N N16 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Mn12Pt4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19785000
_cell_length_b 5.26374100
_cell_length_c 9.30672529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15999849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Pt4N
_chemical_formula_sum 'Mn12 Pt4 N1'
_cell_volume 205.64427781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76469100 0.00000000 0.82942900 1.0
Mn Mn1 1 0.75248900 0.50000000 0.35460600 1.0
Mn Mn2 1 0.75206800 0.27277400 0.57242100 1.0
Mn Mn3 1 0.75972800 0.74222200 0.08603300 1.0
Mn Mn4 1 0.75206800 0.72722600 0.57242100 1.0
Mn Mn5 1 0.75972800 0.25777800 0.08603300 1.0
Mn Mn6 1 0.24751100 0.50000000 0.64539400 1.0
Mn Mn7 1 0.23530900 0.00000000 0.17057100 1.0
Mn Mn8 1 0.24027200 0.25777800 0.91396700 1.0
Mn Mn9 1 0.24793200 0.72722600 0.42757900 1.0
Mn Mn10 1 0.24027200 0.74222200 0.91396700 1.0
Mn Mn11 1 0.24793200 0.27277400 0.42757900 1.0
Pt Pt12 1 0.74624000 0.50000000 0.82256300 1.0
Pt Pt13 1 0.74761000 0.00000000 0.34154400 1.0
Pt Pt14 1 0.25239000 0.00000000 0.65845600 1.0
Pt Pt15 1 0.25376000 0.50000000 0.17743700 1.0
N N16 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0.9877880342229209,
5.263741,
7.72202625625829
],
[
1.039010000206322,
2.6318705,
3.303122071619419
],
[
1.0407772881655923,
1.4358116875339997,
5.330271375826017
],
[
1.0086218825408706,
3.906864372501999,
0.8035020812554543
],
[
1.0407772881655... | [
[
4.197833632470162,
0,
0.011722482773206701
],
[
-3.223111783595344e-16,
5.263741,
3.223111783595344e-16
],
[
0,
0,
9.30672529
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
78,
78,
78,
78,
7
] | [
1,
1,
1
] | -0.15691 | 0 | 0.07848 | 10 | 10 | [
"Mn",
"N",
"Pt"
] |
mp-862868 | mp-862868 | PbBr2 | # generated using pymatgen
data_PbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17083600
_cell_length_b 7.17083600
_cell_length_c 4.61425200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBr2
_chemical_formula_sum 'Pb2 Br4'
_cell_volume 237.26893963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.30149900 0.30149900 0.00000000 1
Br Br3 1 0.69850100 0.69850100 0.00000000 1
Br Br4 1 0.19850100 0.80149900 0.50000000 1
Br Br5 1 0.80149900 0.19850100 0.50000000 1
| # generated using pymatgen
data_PbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17083600
_cell_length_b 7.17083600
_cell_length_c 4.61425200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBr2
_chemical_formula_sum 'Pb2 Br4'
_cell_volume 237.26893963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.30149900 0.30149900 0.00000000 1.0
Br Br3 1 0.69850100 0.69850100 0.00000000 1.0
Br Br4 1 0.80149900 0.19850100 0.50000000 1.0
Br Br5 1 0.19850100 0.80149900 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.307126,
3.585418,
3.5854180000000007
],
[
4.614252,
2.1619998831640004,
2.161999883164001
],
[
4.614252,
5.008836116836001,
5.008836116836001
],
[
2.307126,
1.423418116836,
5.747417883164
],
[
2.3071259999999993,
... | [
[
4.614252,
0,
2.8254144711296363e-16
],
[
-4.390870677305305e-16,
7.170836,
4.390870677305305e-16
],
[
0,
0,
7.170836
]
] | [
82,
82,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.282495 | 2.7342 | 0 | 136 | 136 | [
"Pb",
"Br"
] |
mp-756497 | mp-756497 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14967300
_cell_length_b 5.17913293
_cell_length_c 7.96102473
_cell_angle_alpha 71.12525293
_cell_angle_beta 71.53886162
_cell_angle_gamma 79.83580347
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li5 Fe5 O10'
_cell_volume 189.92152807
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.21674500 0.49866500 0.58626800 1
Li Li1 1 0.38944500 0.48748300 0.22300500 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.61055500 0.51251700 0.77699500 1
Li Li4 1 0.78325500 0.50133500 0.41373200 1
Fe Fe5 1 0.09927700 0.99090400 0.31461800 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.68944600 0.99773900 0.11078900 1
Fe Fe8 1 0.31055400 0.00226100 0.88921100 1
Fe Fe9 1 0.90072300 0.00909600 0.68538200 1
O O10 1 0.04739800 0.76012800 0.13826700 1
O O11 1 0.33655500 0.23280500 0.05572500 1
O O12 1 0.13629800 0.23282400 0.45560800 1
O O13 1 0.22895300 0.75084500 0.76883500 1
O O14 1 0.45183000 0.76685700 0.33475800 1
O O15 1 0.54817000 0.23314300 0.66524200 1
O O16 1 0.77104700 0.24915500 0.23116500 1
O O17 1 0.86370200 0.76717600 0.54439200 1
O O18 1 0.66344500 0.76719500 0.94427500 1
O O19 1 0.95260200 0.23987200 0.86173300 1
| # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14967300
_cell_length_b 5.17913293
_cell_length_c 7.96102473
_cell_angle_alpha 71.12525293
_cell_angle_beta 71.53886162
_cell_angle_gamma 79.83580347
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li5 Fe5 O10'
_cell_volume 189.92152823
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.21674500 0.49866500 0.58626800 1.0
Li Li1 1 0.38944500 0.48748300 0.22300500 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.61055500 0.51251700 0.77699500 1.0
Li Li4 1 0.78325500 0.50133500 0.41373200 1.0
Fe Fe5 1 0.09927700 0.99090400 0.31461800 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.68944600 0.99773900 0.11078900 1.0
Fe Fe8 1 0.31055400 0.00226100 0.88921100 1.0
Fe Fe9 1 0.90072300 0.00909600 0.68538200 1.0
O O10 1 0.04739800 0.76012800 0.13826700 1.0
O O11 1 0.33655500 0.23280500 0.05572500 1.0
O O12 1 0.13629800 0.23282400 0.45560800 1.0
O O13 1 0.22895300 0.75084500 0.76883500 1.0
O O14 1 0.45183000 0.76685700 0.33475800 1.0
O O15 1 0.54817000 0.23314300 0.66524200 1.0
O O16 1 0.77104700 0.24915500 0.23116500 1.0
O O17 1 0.86370200 0.76717600 0.54439200 1.0
O O18 1 0.66344500 0.76719500 0.94427500 1.0
O O19 1 0.95260200 0.23987200 0.86173300 1.0
| [
[
1.260292062400852,
2.435451160095268,
5.856229728118767
],
[
2.099353635588374,
2.3808389156582503,
3.2271714253272803
],
[
2.442331945751104,
0,
4.795863619672413
],
[
3.1895206721997287,
2.503103530864501,
8.040007402404903
],
[
4.0285822453872... | [
[
4.884663891502208,
0,
1.630702509344825
],
[
0.4042104162858953,
4.8839424465227514,
1.675451588387359
],
[
0,
0,
7.96102473
]
] | [
3,
3,
3,
3,
3,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.917564 | 1.436 | 0.027376 | 2 | 2 | [
"Fe",
"Li",
"O"
] |
mp-1079718 | mp-1079718 | Rb2Ni3S4 | # generated using pymatgen
data_Rb2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39317685
_cell_length_b 7.33774964
_cell_length_c 5.83473665
_cell_angle_alpha 78.24731093
_cell_angle_beta 58.86195048
_cell_angle_gamma 42.89073859
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ni3S4
_chemical_formula_sum 'Rb2 Ni3 S4'
_cell_volume 199.64576901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65848700 0.65848700 0.34151300 1
Rb Rb1 1 0.34151300 0.34151300 0.65848700 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
S S5 1 0.06080000 0.72617900 0.27382100 1
S S6 1 0.27382100 0.93920000 0.06080000 1
S S7 1 0.72617900 0.06080000 0.93920000 1
S S8 1 0.93920000 0.27382100 0.72617900 1
| # generated using pymatgen
data_Rb2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90615000
_cell_length_b 10.06449200
_cell_length_c 13.43457001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ni3S4
_chemical_formula_sum 'Rb8 Ni12 S16'
_cell_volume 798.58307696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.34151300 1.0
Rb Rb1 1 0.50000000 0.00000000 0.15848700 1.0
Rb Rb2 1 0.00000000 0.50000000 0.84151300 1.0
Rb Rb3 1 0.50000000 0.50000000 0.65848700 1.0
Rb Rb4 1 0.50000000 0.00000000 0.84151300 1.0
Rb Rb5 1 0.00000000 0.00000000 0.65848700 1.0
Rb Rb6 1 0.50000000 0.50000000 0.34151300 1.0
Rb Rb7 1 0.00000000 0.50000000 0.15848700 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni13 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni16 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni17 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni18 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni19 1 0.75000000 0.75000000 0.00000000 1.0
S S20 1 0.50000000 0.66731050 0.10651050 1.0
S S21 1 0.00000000 0.66731050 0.39348950 1.0
S S22 1 0.50000000 0.33268950 0.10651050 1.0
S S23 1 0.00000000 0.33268950 0.39348950 1.0
S S24 1 0.50000000 0.16731050 0.60651050 1.0
S S25 1 0.00000000 0.16731050 0.89348950 1.0
S S26 1 0.50000000 0.83268950 0.60651050 1.0
S S27 1 0.00000000 0.83268950 0.89348950 1.0
S S28 1 0.00000000 0.66731050 0.60651050 1.0
S S29 1 0.50000000 0.66731050 0.89348950 1.0
S S30 1 0.00000000 0.33268950 0.60651050 1.0
S S31 1 0.50000000 0.33268950 0.89348950 1.0
S S32 1 0.00000000 0.16731050 0.10651050 1.0
S S33 1 0.50000000 0.16731050 0.39348950 1.0
S S34 1 0.00000000 0.83268950 0.10651050 1.0
S S35 1 0.50000000 0.83268950 0.39348950 1.0
| [
[
1.6848763868415528,
3.136350165641804,
0.7606995448718201
],
[
0.8738322692770241,
1.6266142750256707,
4.200121910490458
],
[
0,
0,
0
],
[
-1.57685403687742,
2.3814822203337367,
-0.5942320458633852
],
[
2.8562083649367085,
9.248512259929246e-... | [
[
5.712416729873416,
0,
-1.1884640929109522
],
[
-3.15370807375484,
4.762964440667473,
-1.1884640917267704
],
[
0,
0,
7.33774964
]
] | [
37,
37,
28,
28,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.947677 | 0.8365 | 0 | 69 | 69 | [
"Ni",
"Rb",
"S"
] |
mvc-6139 | mvc-6139 | Zn(NiO2)2 | # generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84361159
_cell_length_b 5.84361159
_cell_length_c 5.84361159
_cell_angle_alpha 118.96244559
_cell_angle_beta 118.96244559
_cell_angle_gamma 91.80669226
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(NiO2)2
_chemical_formula_sum 'Zn2 Ni4 O8'
_cell_volume 143.23642907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.87500000 0.62500000 0.25000000 1
Ni Ni3 1 0.37500000 0.62500000 0.75000000 1
Ni Ni4 1 0.37500000 0.12500000 0.75000000 1
Ni Ni5 1 0.37500000 0.62500000 0.25000000 1
O O6 1 0.13385100 0.88155600 0.29342600 1
O O7 1 0.11844400 0.41187000 0.25229500 1
O O8 1 0.15957500 0.86614900 0.74770500 1
O O9 1 0.16187000 0.40957500 0.79342600 1
O O10 1 0.59042500 0.38385100 0.75229500 1
O O11 1 0.63155600 0.83813000 0.24770500 1
O O12 1 0.58813000 0.84042500 0.70657400 1
O O13 1 0.61614900 0.36844400 0.20657400 1
| # generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93501400
_cell_length_b 5.93501400
_cell_length_c 8.13279800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(NiO2)2
_chemical_formula_sum 'Zn4 Ni8 O16'
_cell_volume 286.47285815
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.25000000 0.62500000 1.0
Ni Ni5 1 0.50000000 0.25000000 0.12500000 1.0
Ni Ni6 1 0.25000000 0.50000000 0.87500000 1.0
Ni Ni7 1 0.25000000 0.00000000 0.37500000 1.0
Ni Ni8 1 0.50000000 0.75000000 0.12500000 1.0
Ni Ni9 1 0.00000000 0.75000000 0.62500000 1.0
Ni Ni10 1 0.75000000 0.00000000 0.37500000 1.0
Ni Ni11 1 0.75000000 0.50000000 0.87500000 1.0
O O12 1 0.52056550 0.77286050 0.36099050 1.0
O O13 1 0.27286050 0.97943450 0.13900950 1.0
O O14 1 0.72713950 0.02056550 0.13900950 1.0
O O15 1 0.52056550 0.27286050 0.88900950 1.0
O O16 1 0.27286050 0.47943450 0.11099050 1.0
O O17 1 0.22713950 0.02056550 0.61099050 1.0
O O18 1 0.47943450 0.22713950 0.36099050 1.0
O O19 1 0.97943450 0.22713950 0.38900950 1.0
O O20 1 0.02056550 0.27286050 0.86099050 1.0
O O21 1 0.77286050 0.47943450 0.63900950 1.0
O O22 1 0.22713950 0.52056550 0.63900950 1.0
O O23 1 0.02056550 0.77286050 0.38900950 1.0
O O24 1 0.77286050 0.97943450 0.61099050 1.0
O O25 1 0.72713950 0.52056550 0.11099050 1.0
O O26 1 0.97943450 0.72713950 0.86099050 1.0
O O27 1 0.47943450 0.72713950 0.88900950 1.0
| [
[
0.05430187414769583,
3.595631199228655,
-0.09211724178782542
],
[
0,
0,
0
],
[
2.583547772152941,
1.7978155996143277,
1.4609028971469358
],
[
-1.64091237021375,
4.1949030657667645,
2.7836299325536387
],
[
0.027150937073847914,
1.7978155996143... | [
[
5.112793670158187,
0,
-2.829688553918304
],
[
-3.3361266145751967,
4.794174932304873,
-0.18423448310489787
],
[
0,
0,
5.843611590000001
]
] | [
30,
30,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.230278 | 0.0214 | 0 | 88 | 88 | [
"Ni",
"O",
"Zn"
] |
mp-13502 | mp-13502 | TmCoC2 | # generated using pymatgen
data_TmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73264779
_cell_length_b 3.73264779
_cell_length_c 3.47962200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.97714608
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoC2
_chemical_formula_sum 'Tm1 Co1 C2'
_cell_volume 46.60766698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00727300 0.99272700 0.00000000 1
Co Co1 1 0.39018400 0.60981600 0.50000000 1
C C2 1 0.54787100 0.14512900 0.50000000 1
C C3 1 0.85487100 0.45212900 0.50000000 1
| # generated using pymatgen
data_TmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49391600
_cell_length_b 5.96115400
_cell_length_c 3.47962200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoC2
_chemical_formula_sum 'Tm2 Co2 C4'
_cell_volume 93.21533408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50727300 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00727300 0.00000000 1.0
Co Co2 1 0.50000000 0.89018400 0.50000000 1.0
Co Co3 1 0.00000000 0.39018400 0.50000000 1.0
C C4 1 0.34650000 0.20137100 0.50000000 1.0
C C5 1 0.65350000 0.20137100 0.50000000 1.0
C C6 1 0.84650000 0.70137100 0.50000000 1.0
C C7 1 0.15350000 0.70137100 0.50000000 1.0
| [
[
3.479622,
3.562362566000766,
-0.9928058811866113
],
[
1.7398109999999998,
2.1883012052138433,
0.8298786944195087
],
[
1.739811,
0.5207898212107913,
1.89590018433298
],
[
1.739811,
1.6224474851629505,
2.726403305449294
]
] | [
[
3.479622,
0,
2.1306539722713557e-16
],
[
-2.1972989119139453e-16,
3.588461446098239,
-1.0274258971129842
],
[
0,
0,
3.73264779
]
] | [
69,
27,
6,
6
] | [
1,
1,
1
] | -0.36496 | 0 | 0 | 38 | 38 | [
"Tm",
"Co",
"C"
] |
mp-1228346 | mp-1228346 | Ba2Si3Au | # generated using pymatgen
data_Ba2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32378865
_cell_length_b 4.32378865
_cell_length_c 10.03955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si3Au
_chemical_formula_sum 'Ba2 Si3 Au1'
_cell_volume 162.54516377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24679800 1
Ba Ba1 1 0.66666700 0.33333300 0.75320200 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.33333300 0.66666700 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.50000000 1
Au Au5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ba2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32378865
_cell_length_b 4.32378865
_cell_length_c 10.03955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si3Au
_chemical_formula_sum 'Ba2 Si3 Au1'
_cell_volume 162.54518002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24679800 1.0
Ba Ba1 1 0.66666667 0.33333333 0.75320200 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.50000000 1.0
Au Au5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-6.781163778307257e-16,
2.4963406662673564,
7.561814411514002
],
[
-6.781163778307257e-16,
2.4963406662673564,
2.4777425884860005
],
[
0,
0,
5.0197785
],
[
2.161893999536859,
1.2481703331336782,
10.039557000000002
],
[
2.161893999536859,
1.24... | [
[
4.323787999073719,
0,
1.224829454696784e-15
],
[
-2.1618939995368605,
3.744510999401034,
2.647556965206077e-16
],
[
0,
0,
10.039557
]
] | [
56,
56,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.440046 | 0 | 0 | 187 | 187 | [
"Au",
"Ba",
"Si"
] |
mp-1217972 | mp-1217972 | SrPrMnO4 | # generated using pymatgen
data_SrPrMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98422216
_cell_length_b 6.98422216
_cell_length_c 6.98422216
_cell_angle_alpha 147.85836731
_cell_angle_beta 147.85836731
_cell_angle_gamma 46.09448848
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrMnO4
_chemical_formula_sum 'Sr1 Pr1 Mn1 O4'
_cell_volume 96.09469440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64486600 0.64486600 0.00000000 1
Pr Pr1 1 0.35836600 0.35836600 0.00000000 1
Mn Mn2 1 0.00336500 0.00336500 0.00000000 1
O O3 1 0.83252200 0.83252200 0.00000000 1
O O4 1 0.17585600 0.17585600 0.00000000 1
O O5 1 0.99251200 0.49251200 0.50000000 1
O O6 1 0.49251200 0.99251200 0.50000000 1
| # generated using pymatgen
data_SrPrMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86681800
_cell_length_b 3.86681800
_cell_length_c 12.85351601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrMnO4
_chemical_formula_sum 'Sr2 Pr2 Mn2 O8'
_cell_volume 192.18938916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14486600 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64486600 1.0
Pr Pr2 1 0.00000000 0.00000000 0.35836600 1.0
Pr Pr3 1 0.50000000 0.50000000 0.85836600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00336500 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50336500 1.0
O O6 1 0.50000000 0.50000000 0.33252200 1.0
O O7 1 0.00000000 0.00000000 0.17585600 1.0
O O8 1 0.50000000 0.00000000 0.49251200 1.0
O O9 1 0.00000000 0.50000000 0.49251200 1.0
O O10 1 0.00000000 0.00000000 0.83252200 1.0
O O11 1 0.50000000 0.50000000 0.67585600 1.0
O O12 1 0.00000000 0.50000000 0.99251200 1.0
O O13 1 0.50000000 0.00000000 0.99251200 1.0
| [
[
2.1972711629746002,
2.387864913626793,
0.6429811727640729
],
[
1.2210711645373702,
1.3269882388539307,
4.238602049959727
],
[
0.011465664903110925,
0.012460209461119297,
0.03979980215230933
],
[
2.83667705095623,
3.0827335812748764,
2.8624972716329466
... | [
[
3.7157038374246816,
0,
-1.0704328357950585
],
[
-0.30837399994743775,
3.702885426781365,
-1.070432835673196
],
[
0,
0,
6.98422216
]
] | [
38,
59,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.975499 | 0 | 0.015727 | 107 | 107 | [
"Mn",
"O",
"Pr",
"Sr"
] |
mp-772004 | mp-772004 | Li3Co3TeO8 | # generated using pymatgen
data_Li3Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05025846
_cell_length_b 6.05025846
_cell_length_c 6.04558165
_cell_angle_alpha 60.40168576
_cell_angle_beta 60.40168576
_cell_angle_gamma 60.52905838
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co3TeO8
_chemical_formula_sum 'Li3 Co3 Te1 O8'
_cell_volume 158.05514779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
Te Te6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.72356400 0.72356400 0.26113000 1
O O8 1 0.23029700 0.77305500 0.72587600 1
O O9 1 0.77305500 0.23029700 0.72587600 1
O O10 1 0.27643600 0.27643600 0.73887000 1
O O11 1 0.22690700 0.22690700 0.26877100 1
O O12 1 0.76970300 0.22694500 0.27412400 1
O O13 1 0.22694500 0.76970300 0.27412400 1
O O14 1 0.77309300 0.77309300 0.73122900 1
| # generated using pymatgen
data_Li3Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45130999
_cell_length_b 6.09857600
_cell_length_c 6.04558165
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87973875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co3TeO8
_chemical_formula_sum 'Li6 Co6 Te2 O16'
_cell_volume 316.11029483
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.25000000 0.75000000 0.00000000 1.0
Co Co7 1 0.25000000 0.25000000 0.00000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.75000000 0.25000000 0.00000000 1.0
Co Co10 1 0.75000000 0.75000000 0.00000000 1.0
Co Co11 1 0.00000000 0.50000000 0.50000000 1.0
Te Te12 1 0.00000000 0.00000000 0.50000000 1.0
Te Te13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.72356400 0.00000000 0.73887000 1.0
O O15 1 0.50167600 0.27137900 0.27412400 1.0
O O16 1 0.50167600 0.72862100 0.27412400 1.0
O O17 1 0.27643600 0.00000000 0.26113000 1.0
O O18 1 0.22690700 0.00000000 0.73122900 1.0
O O19 1 0.49832400 0.72862100 0.72587600 1.0
O O20 1 0.49832400 0.27137900 0.72587600 1.0
O O21 1 0.77309300 0.00000000 0.26877100 1.0
O O22 1 0.22356400 0.50000000 0.73887000 1.0
O O23 1 0.00167600 0.77137900 0.27412400 1.0
O O24 1 0.00167600 0.22862100 0.27412400 1.0
O O25 1 0.77643600 0.50000000 0.26113000 1.0
O O26 1 0.72690700 0.50000000 0.73122900 1.0
O O27 1 0.99832400 0.22862100 0.72587600 1.0
O O28 1 0.99832400 0.77137900 0.72587600 1.0
O O29 1 0.27309300 0.50000000 0.26877100 1.0
| [
[
3.5013205992625105,
2.484805030237982,
2.9813149927210976
],
[
2.6283452237342835,
0,
4.518134841703238
],
[
0,
0,
0
],
[
7.375918489721802e-17,
0,
3.0251292299999997
],
[
0.872975375528227,
2.484805030237982,
1.4883093810178594
],
[
... | [
[
5.256690447468567,
0,
2.986011223406476
],
[
1.7459507510564538,
4.969610060475964,
2.9766187620357187
],
[
0,
0,
6.050258459999999
]
] | [
3,
3,
3,
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.70178 | 0.7909 | 0.036002 | 12 | 12 | [
"Co",
"Li",
"O",
"Te"
] |
mp-11202 | mp-11202 | Y6FeSb2 | # generated using pymatgen
data_Y6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23401461
_cell_length_b 8.23401461
_cell_length_c 4.15065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6FeSb2
_chemical_formula_sum 'Y6 Fe1 Sb2'
_cell_volume 243.70864309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23376800 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.60179300 0.50000000 1
Y Y2 1 0.39820700 0.39820700 0.50000000 1
Y Y3 1 0.76623200 0.76623200 0.00000000 1
Y Y4 1 0.00000000 0.23376800 0.00000000 1
Y Y5 1 0.60179300 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.33333300 0.66666700 0.00000000 1
Sb Sb8 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Y6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23401461
_cell_length_b 8.23401461
_cell_length_c 4.15065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6FeSb2
_chemical_formula_sum 'Y6 Fe1 Sb2'
_cell_volume 243.70865525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23376800 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.60179300 0.50000000 1.0
Y Y2 1 0.39820700 0.39820700 0.50000000 1.0
Y Y3 1 0.76623200 0.76623200 0.00000000 1.0
Y Y4 1 0.00000000 0.23376800 0.00000000 1.0
Y Y5 1 0.60179300 0.00000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
2.0918906238081523e-15,
5.46389731597204,
3.154583206696204
],
[
2.0753295000000027,
7.130865476738167,
0.8381656565463035
],
[
2.075329500000002,
4.291304927842692,
5.7564287984014575
],
[
6.382102122417024e-16,
1.6669681607661277,
7.271590188303887
]... | [
[
4.150659,
0,
2.541545629351077e-16
],
[
2.7301008360498545e-15,
7.130865476738167,
-4.117006697649427
],
[
0,
0,
8.23401461
]
] | [
39,
39,
39,
39,
39,
39,
26,
51,
51
] | [
1,
1,
1
] | -0.611918 | 0 | 0.009178 | 189 | 189 | [
"Y",
"Fe",
"Sb"
] |
mp-20526 | mp-20526 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25470597
_cell_length_b 4.25470597
_cell_length_c 11.37018900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.11236218
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb2 S2'
_cell_volume 205.82871126
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.25368500 0.24631500 0.37489900 1
Pb Pb1 1 0.75368500 0.74631500 0.62510100 1
S S2 1 0.76731500 0.73268500 0.38793800 1
S S3 1 0.26731500 0.23268500 0.61206200 1
| # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01115999
_cell_length_b 6.02295999
_cell_length_c 11.37018900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 411.65742171
_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
Pb Pb0 1 0.25000000 0.00368500 0.62510100 1.0
Pb Pb1 1 0.75000000 0.00368500 0.37489900 1.0
Pb Pb2 1 0.75000000 0.50368500 0.62510100 1.0
Pb Pb3 1 0.25000000 0.50368500 0.37489900 1.0
S S4 1 0.75000000 0.01731500 0.61206200 1.0
S S5 1 0.25000000 0.01731500 0.38793800 1.0
S S6 1 0.25000000 0.51731500 0.61206200 1.0
S S7 1 0.75000000 0.51731500 0.38793800 1.0
| [
[
3.208824780099741,
1.0793530084683032,
4.262672485911
],
[
1.085643723081868,
3.206701902703878,
7.107516514089
],
[
1.1437490922097606,
3.2646934335607396,
4.410928380282001
],
[
3.266930149227634,
1.1373445393251653,
6.959260619718
]
] | [
[
4.25470597,
0,
2.6052560237368174e-16
],
[
0.008343855964252796,
4.254697788471149,
2.6052560237368174e-16
],
[
0,
0,
11.370189
]
] | [
82,
82,
16,
16
] | [
1,
1,
1
] | -0.726066 | 2.2577 | 0.058458 | 39 | 39 | [
"Pb",
"S"
] |
mp-1077251 | mp-1077251 | Er2SiRh3 | # generated using pymatgen
data_Er2SiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01866248
_cell_length_b 5.01866248
_cell_length_c 5.01866238
_cell_angle_alpha 67.41656822
_cell_angle_beta 67.41656822
_cell_angle_gamma 67.41658008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2SiRh3
_chemical_formula_sum 'Er2 Si1 Rh3'
_cell_volume 103.53157241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62977000 0.62977000 0.62977000 1
Er Er1 1 0.37023000 0.37023000 0.37023000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Er2SiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57036154
_cell_length_b 5.57036154
_cell_length_c 11.55837259
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2SiRh3
_chemical_formula_sum 'Er6 Si3 Rh9'
_cell_volume 310.59473431
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.29643667 1.0
Er Er1 1 0.33333333 0.66666667 0.03689667 1.0
Er Er2 1 0.00000000 0.00000000 0.62977000 1.0
Er Er3 1 0.00000000 0.00000000 0.37023000 1.0
Er Er4 1 0.66666667 0.33333333 0.96310333 1.0
Er Er5 1 0.66666667 0.33333333 0.70356333 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Si Si7 1 0.66666667 0.33333333 0.33333333 1.0
Si Si8 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh9 1 0.16666667 0.33333333 0.83333333 1.0
Rh Rh10 1 0.33333333 0.16666667 0.16666667 1.0
Rh Rh11 1 0.83333333 0.16666667 0.16666667 1.0
Rh Rh12 1 0.83333333 0.66666667 0.16666667 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh16 1 0.66666667 0.83333333 0.83333333 1.0
Rh Rh17 1 0.16666667 0.83333333 0.83333333 1.0
| [
[
2.1916115343011398,
1.6482215599575003,
3.285154321698084
],
[
3.727983134691486,
2.803663916523337,
5.5881253198708984
],
[
0,
0,
0
],
[
0,
0,
2.50933119
],
[
0.6428783388329262,
2.225942738240419,
0.9636543153922456
],
[
2.31691... | [
[
4.633837991326774,
0,
1.9273086307844913
],
[
1.2857566776658524,
4.451885476480838,
1.927308630784491
],
[
0,
0,
5.01866238
]
] | [
68,
68,
14,
45,
45,
45
] | [
1,
1,
1
] | -0.994543 | 0 | 0.009063 | 166 | 166 | [
"Er",
"Rh",
"Si"
] |
mp-1220129 | mp-1220129 | NdDy | # generated using pymatgen
data_NdDy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.83468826
_cell_length_b 17.83468826
_cell_length_c 17.83468812
_cell_angle_alpha 11.69367987
_cell_angle_beta 11.69367987
_cell_angle_gamma 11.69367749
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDy
_chemical_formula_sum 'Nd3 Dy3'
_cell_volume 202.51196625
_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
Nd Nd0 1 0.11217100 0.11217100 0.11217100 1
Nd Nd1 1 0.88892100 0.88892100 0.88892100 1
Nd Nd2 1 0.38780700 0.38780700 0.38780700 1
Dy Dy3 1 0.99894300 0.99894300 0.99894300 1
Dy Dy4 1 0.50018300 0.50018300 0.50018300 1
Dy Dy5 1 0.61197400 0.61197400 0.61197400 1
| # generated using pymatgen
data_NdDy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63362436
_cell_length_b 3.63362436
_cell_length_c 53.13261948
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDy
_chemical_formula_sum 'Nd9 Dy9'
_cell_volume 607.53585878
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666667 0.33333333 0.22116233 1.0
Nd Nd1 1 0.00000000 0.00000000 0.11107900 1.0
Nd Nd2 1 0.33333333 0.66666667 0.27885967 1.0
Nd Nd3 1 0.33333333 0.66666667 0.55449567 1.0
Nd Nd4 1 0.66666667 0.33333333 0.44441233 1.0
Nd Nd5 1 0.00000000 0.00000000 0.61219300 1.0
Nd Nd6 1 0.00000000 0.00000000 0.88782900 1.0
Nd Nd7 1 0.33333333 0.66666667 0.77774567 1.0
Nd Nd8 1 0.66666667 0.33333333 0.94552633 1.0
Dy Dy9 1 0.00000000 0.00000000 0.00105700 1.0
Dy Dy10 1 0.33333333 0.66666667 0.16648367 1.0
Dy Dy11 1 0.33333333 0.66666667 0.05469267 1.0
Dy Dy12 1 0.66666667 0.33333333 0.33439033 1.0
Dy Dy13 1 0.00000000 0.00000000 0.49981700 1.0
Dy Dy14 1 0.00000000 0.00000000 0.38802600 1.0
Dy Dy15 1 0.33333333 0.66666667 0.66772367 1.0
Dy Dy16 1 0.66666667 0.33333333 0.83315033 1.0
Dy Dy17 1 0.66666667 0.33333333 0.72135933 1.0
| [
[
0.6060746037587957,
0.3523634796459017,
11.916125191173878
],
[
4.80295658278764,
2.792373222047717,
6.601256350309042
],
[
2.0953720111248653,
1.2182206091684853,
15.20722351122633
],
[
5.397419858097215,
3.1379860342505275,
0.7960827265087154
],
[
... | [
[
3.614721756235533,
0,
0.370155719835964
],
[
1.7884092112943604,
3.1413063951101585,
0.37015571983596396
],
[
0,
0,
17.83468812
]
] | [
60,
60,
60,
66,
66,
66
] | [
1,
1,
1
] | 0.044586 | 0 | 0.044586 | 160 | 160 | [
"Dy",
"Nd"
] |
mp-1102631 | mp-1102631 | CaAlPt | # generated using pymatgen
data_CaAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28893600
_cell_length_b 7.25914900
_cell_length_c 7.83991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlPt
_chemical_formula_sum 'Ca4 Al4 Pt4'
_cell_volume 244.08801993
_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 0.25000000 0.02259400 0.67749100 1
Ca Ca1 1 0.25000000 0.52259400 0.82250900 1
Ca Ca2 1 0.75000000 0.97740600 0.32250900 1
Ca Ca3 1 0.75000000 0.47740600 0.17749100 1
Al Al4 1 0.25000000 0.14395400 0.06682000 1
Al Al5 1 0.25000000 0.64395400 0.43318000 1
Al Al6 1 0.75000000 0.85604600 0.93318000 1
Al Al7 1 0.75000000 0.35604600 0.56682000 1
Pt Pt8 1 0.25000000 0.28903700 0.38523200 1
Pt Pt9 1 0.25000000 0.78903700 0.11476800 1
Pt Pt10 1 0.75000000 0.71096300 0.61476800 1
Pt Pt11 1 0.75000000 0.21096300 0.88523200 1
| # generated using pymatgen
data_CaAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28893600
_cell_length_b 7.25914900
_cell_length_c 7.83991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlPt
_chemical_formula_sum 'Ca4 Al4 Pt4'
_cell_volume 244.08801993
_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 0.25000000 0.02259400 0.32250900 1.0
Ca Ca1 1 0.25000000 0.52259400 0.17749100 1.0
Ca Ca2 1 0.75000000 0.97740600 0.67749100 1.0
Ca Ca3 1 0.75000000 0.47740600 0.82250900 1.0
Al Al4 1 0.25000000 0.14395400 0.93318000 1.0
Al Al5 1 0.25000000 0.64395400 0.56682000 1.0
Al Al6 1 0.75000000 0.85604600 0.06682000 1.0
Al Al7 1 0.75000000 0.35604600 0.43318000 1.0
Pt Pt8 1 0.25000000 0.28903700 0.61476800 1.0
Pt Pt9 1 0.25000000 0.78903700 0.88523200 1.0
Pt Pt10 1 0.75000000 0.71096300 0.38523200 1.0
Pt Pt11 1 0.75000000 0.21096300 0.11476800 1.0
| [
[
1.072234,
0.16401321250599998,
5.3114698207919995
],
[
1.0722339999999997,
3.793587712506,
6.4483981792080005
],
[
3.2167019999999993,
7.095135787494,
2.5284421792080005
],
[
3.2167019999999997,
3.465561287494,
1.3915138207920006
],
[
1.072234,
... | [
[
4.288936,
0,
2.626215872073926e-16
],
[
-4.444946793691855e-16,
7.259149,
4.444946793691855e-16
],
[
0,
0,
7.839912
]
] | [
20,
20,
20,
20,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.968906 | 0 | 0 | 62 | 62 | [
"Al",
"Ca",
"Pt"
] |
mp-1106334 | mp-1106334 | Sm3Tl5 | # generated using pymatgen
data_Sm3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65461535
_cell_length_b 6.65461535
_cell_length_c 10.55021900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.00007602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Tl5
_chemical_formula_sum 'Sm6 Tl10'
_cell_volume 455.23032962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62528900 0.62528900 0.25000000 1
Sm Sm1 1 0.37471100 0.37471100 0.75000000 1
Sm Sm2 1 0.79795700 0.20204300 0.50000000 1
Sm Sm3 1 0.79795700 0.20204300 0.00000000 1
Sm Sm4 1 0.20204300 0.79795700 0.50000000 1
Sm Sm5 1 0.20204300 0.79795700 0.00000000 1
Tl Tl6 1 0.00269500 0.00269500 0.25000000 1
Tl Tl7 1 0.99730500 0.99730500 0.75000000 1
Tl Tl8 1 0.30583900 0.30583900 0.04975600 1
Tl Tl9 1 0.69416100 0.69416100 0.95024400 1
Tl Tl10 1 0.30583900 0.30583900 0.45024400 1
Tl Tl11 1 0.69416100 0.69416100 0.54975600 1
Tl Tl12 1 0.05864600 0.51131000 0.25000000 1
Tl Tl13 1 0.48869000 0.94135400 0.75000000 1
Tl Tl14 1 0.94135400 0.48869000 0.75000000 1
Tl Tl15 1 0.51131000 0.05864600 0.25000000 1
| # generated using pymatgen
data_Sm3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28518400
_cell_length_b 10.41591800
_cell_length_c 10.55021900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Tl5
_chemical_formula_sum 'Sm12 Tl20'
_cell_volume 910.46065992
_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 0.62528900 0.00000000 0.25000000 1.0
Sm Sm1 1 0.37471100 0.00000000 0.75000000 1.0
Sm Sm2 1 0.50000000 0.29795700 0.50000000 1.0
Sm Sm3 1 0.50000000 0.29795700 0.00000000 1.0
Sm Sm4 1 0.50000000 0.70204300 0.50000000 1.0
Sm Sm5 1 0.50000000 0.70204300 0.00000000 1.0
Sm Sm6 1 0.12528900 0.50000000 0.25000000 1.0
Sm Sm7 1 0.87471100 0.50000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.79795700 0.50000000 1.0
Sm Sm9 1 0.00000000 0.79795700 0.00000000 1.0
Sm Sm10 1 0.00000000 0.20204300 0.50000000 1.0
Sm Sm11 1 0.00000000 0.20204300 0.00000000 1.0
Tl Tl12 1 0.00269500 0.00000000 0.25000000 1.0
Tl Tl13 1 0.99730500 0.00000000 0.75000000 1.0
Tl Tl14 1 0.30583900 0.00000000 0.04975600 1.0
Tl Tl15 1 0.69416100 0.00000000 0.95024400 1.0
Tl Tl16 1 0.30583900 0.00000000 0.45024400 1.0
Tl Tl17 1 0.69416100 0.00000000 0.54975600 1.0
Tl Tl18 1 0.28497800 0.77366800 0.25000000 1.0
Tl Tl19 1 0.71502200 0.77366800 0.75000000 1.0
Tl Tl20 1 0.71502200 0.22633200 0.75000000 1.0
Tl Tl21 1 0.28497800 0.22633200 0.25000000 1.0
Tl Tl22 1 0.50269500 0.50000000 0.25000000 1.0
Tl Tl23 1 0.49730500 0.50000000 0.75000000 1.0
Tl Tl24 1 0.80583900 0.50000000 0.04975600 1.0
Tl Tl25 1 0.19416100 0.50000000 0.95024400 1.0
Tl Tl26 1 0.80583900 0.50000000 0.45024400 1.0
Tl Tl27 1 0.19416100 0.50000000 0.54975600 1.0
Tl Tl28 1 0.78497800 0.27366800 0.25000000 1.0
Tl Tl29 1 0.21502200 0.27366800 0.75000000 1.0
Tl Tl30 1 0.21502200 0.72633200 0.75000000 1.0
Tl Tl31 1 0.78497800 0.72633200 0.25000000 1.0
| [
[
3.225018063944709,
4.054408894388458,
7.912664250000001
],
[
1.9326259437776547,
2.429647109137045,
2.6375547500000005
],
[
0.14999968779021447,
5.1739978764052,
5.2751095
],
[
0.14999968779021447,
5.1739978764052,
10.550219
],
[
5.00764431993215... | [
[
6.65461535,
0,
4.074776693967172e-16
],
[
-1.496971342277636,
6.484056003525503,
4.074776693967172e-16
],
[
0,
0,
10.550219
]
] | [
62,
62,
62,
62,
62,
62,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.347502 | 0 | 0 | 63 | 63 | [
"Sm",
"Tl"
] |
mp-1207032 | mp-1207032 | Y(PPd)2 | # generated using pymatgen
data_Y(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75282047
_cell_length_b 5.75282047
_cell_length_c 5.75282047
_cell_angle_alpha 138.21344678
_cell_angle_beta 138.21344678
_cell_angle_gamma 60.57625179
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(PPd)2
_chemical_formula_sum 'Y1 P2 Pd2'
_cell_volume 83.63664919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.38898000 0.38898000 0.00000000 1
P P2 1 0.61102000 0.61102000 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Y(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10323800
_cell_length_b 4.10323800
_cell_length_c 9.93512200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(PPd)2
_chemical_formula_sum 'Y2 P4 Pd4'
_cell_volume 167.27329856
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.61102000 1.0
P P3 1 0.50000000 0.50000000 0.88898000 1.0
P P4 1 0.50000000 0.50000000 0.11102000 1.0
P P5 1 0.00000000 0.00000000 0.38898000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2738472559853302,
1.4752138053172545,
3.3370511579818842
],
[
2.000992725467008,
2.3173045897602673,
-0.510892868195046
],
[
2.7354275160730266,
0.9481295987693805,
1.413079144787867
],
[
0.539412465379311,
2.8443887963081416,
... | [
[
3.833435041419885,
0,
-1.4633310903176844
],
[
-0.558595059967547,
3.792518395077522,
-1.4633310898954772
],
[
0,
0,
5.75282047
]
] | [
39,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.931045 | 0 | 0.000962 | 139 | 139 | [
"P",
"Pd",
"Y"
] |
mp-1114650 | mp-1114650 | Rb2ScInCl6 | # generated using pymatgen
data_Rb2ScInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81781358
_cell_length_b 7.81781358
_cell_length_c 7.81781358
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScInCl6
_chemical_formula_sum 'Rb2 Sc1 In1 Cl6'
_cell_volume 337.86323316
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.77376000 0.22624000 0.22624000 1
Cl Cl5 1 0.22624000 0.22624000 0.77376000 1
Cl Cl6 1 0.22624000 0.77376000 0.77376000 1
Cl Cl7 1 0.22624000 0.77376000 0.22624000 1
Cl Cl8 1 0.77376000 0.22624000 0.77376000 1
Cl Cl9 1 0.77376000 0.77376000 0.22624000 1
| # generated using pymatgen
data_Rb2ScInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05605799
_cell_length_b 11.05605799
_cell_length_c 11.05605799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScInCl6
_chemical_formula_sum 'Rb8 Sc4 In4 Cl24'
_cell_volume 1351.45293005
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22624000 0.00000000 1.0
Cl Cl17 1 0.72624000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77376000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72624000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27376000 1.0
Cl Cl21 1 0.77376000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72624000 0.50000000 1.0
Cl Cl23 1 0.72624000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27376000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22624000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77376000 1.0
Cl Cl27 1 0.77376000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22624000 0.50000000 1.0
Cl Cl29 1 0.22624000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77376000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22624000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77376000 1.0
Cl Cl33 1 0.27376000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72624000 0.00000000 1.0
Cl Cl35 1 0.22624000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27376000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72624000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27376000 1.0
Cl Cl39 1 0.27376000 0.50000000 0.00000000 1.0
| [
[
2.2568083874436553,
1.595804514600085,
3.9089067899999996
],
[
6.770425162330968,
4.787413543800258,
11.726720369999999
],
[
0,
0,
0
],
[
4.513616774887312,
3.1916090292001713,
7.817813579999999
],
[
3.2779690465941598,
4.93907880486785,
... | [
[
6.770425162330969,
0,
3.908906789999999
],
[
2.2568083874436544,
6.383218058400345,
3.9089067900000005
],
[
0,
0,
7.817813579999999
]
] | [
37,
37,
21,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.16918 | 2.6637 | 0 | 225 | 225 | [
"Cl",
"In",
"Rb",
"Sc"
] |
mp-1186795 | mp-1186795 | PuPbAu2 | # generated using pymatgen
data_PuPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06491819
_cell_length_b 5.06491819
_cell_length_c 5.06491819
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPbAu2
_chemical_formula_sum 'Pu1 Pb1 Au2'
_cell_volume 91.87604832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PuPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16287600
_cell_length_b 7.16287600
_cell_length_c 7.16287600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPbAu2
_chemical_formula_sum 'Pu4 Pb4 Au8'
_cell_volume 367.50419277
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.924231880419932,
2.0677441924068227,
5.064918189999998
],
[
4.386347820629898,
3.1016162886102348,
7.597377284999999
],
[
1.4621159402099657,
1.0338720962034107,
2.532459094999999
]
] | [
[
4.386347820629899,
0,
2.5324590949999997
],
[
1.4621159402099648,
4.135488384813646,
2.532459095
],
[
0,
0,
5.064918189999999
]
] | [
94,
82,
79,
79
] | [
1,
1,
1
] | -0.341267 | 0 | 0 | 225 | 225 | [
"Au",
"Pb",
"Pu"
] |
mp-997024 | mp-997024 | CsAuO2 | # generated using pymatgen
data_CsAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85838950
_cell_length_b 6.85838950
_cell_length_c 6.16146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.12305986
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuO2
_chemical_formula_sum 'Cs2 Au2 O4'
_cell_volume 208.04596797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30857000 0.69143000 0.25000000 1
Cs Cs1 1 0.69143000 0.30857000 0.75000000 1
Au Au2 1 0.99788000 0.00212000 0.75000000 1
Au Au3 1 0.00212000 0.99788000 0.25000000 1
O O4 1 0.10618000 0.89382000 0.99601000 1
O O5 1 0.89382000 0.10618000 0.49601000 1
O O6 1 0.10618000 0.89382000 0.50399000 1
O O7 1 0.89382000 0.10618000 0.00399000 1
| # generated using pymatgen
data_CsAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34601000
_cell_length_b 12.63211001
_cell_length_c 6.16146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuO2
_chemical_formula_sum 'Cs4 Au4 O8'
_cell_volume 416.09193627
_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 0.69143000 0.25000000 1.0
Cs Cs1 1 0.50000000 0.80857000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.19143000 0.25000000 1.0
Cs Cs3 1 0.00000000 0.30857000 0.75000000 1.0
Au Au4 1 0.50000000 0.50212000 0.75000000 1.0
Au Au5 1 0.00000000 0.99788000 0.25000000 1.0
Au Au6 1 0.00000000 0.00212000 0.75000000 1.0
Au Au7 1 0.50000000 0.49788000 0.25000000 1.0
O O8 1 0.00000000 0.89382000 0.99601000 1.0
O O9 1 0.50000000 0.60618000 0.49601000 1.0
O O10 1 0.00000000 0.89382000 0.50399000 1.0
O O11 1 0.50000000 0.60618000 0.00399000 1.0
O O12 1 0.50000000 0.39382000 0.99601000 1.0
O O13 1 0.00000000 0.10618000 0.49601000 1.0
O O14 1 0.50000000 0.39382000 0.50399000 1.0
O O15 1 0.00000000 0.10618000 0.00399000 1.0
| [
[
1.5191729714693145,
1.5403649999999998,
3.589660342242021
],
[
3.404095562313342,
4.621095,
1.1851625317477408
],
[
4.912831204491036,
4.621095,
4.750160463756902
],
[
0.010437329291619842,
1.5403649999999998,
0.024662410232858523
],
[
0.52275265... | [
[
4.923268533782655,
0,
-2.08356662601024
],
[
2.358957289569044e-15,
6.16146,
3.7728061335372255e-16
],
[
0,
0,
6.8583895
]
] | [
55,
55,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.138169 | 1.5287 | 0 | 63 | 63 | [
"Cs",
"Au",
"O"
] |
mp-1111627 | mp-1111627 | K2NaPdF6 | # generated using pymatgen
data_K2NaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08531146
_cell_length_b 6.08531146
_cell_length_c 6.08531146
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaPdF6
_chemical_formula_sum 'K2 Na1 Pd1 F6'
_cell_volume 159.34316397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23874400 0.23874400 0.76125600 1
F F5 1 0.23874400 0.76125600 0.76125600 1
F F6 1 0.76125600 0.76125600 0.23874400 1
F F7 1 0.23874400 0.76125600 0.23874400 1
F F8 1 0.76125600 0.23874400 0.76125600 1
F F9 1 0.76125600 0.23874400 0.23874400 1
| # generated using pymatgen
data_K2NaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60593000
_cell_length_b 8.60593000
_cell_length_c 8.60593000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaPdF6
_chemical_formula_sum 'K8 Na4 Pd4 F24'
_cell_volume 637.37265542
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73874400 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76125600 0.00000000 1.0
F F18 1 0.76125600 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73874400 1.0
F F20 1 0.00000000 0.50000000 0.26125600 1.0
F F21 1 0.00000000 0.23874400 0.00000000 1.0
F F22 1 0.73874400 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26125600 0.50000000 1.0
F F24 1 0.76125600 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23874400 1.0
F F26 1 0.00000000 0.00000000 0.76125600 1.0
F F27 1 0.00000000 0.73874400 0.50000000 1.0
F F28 1 0.23874400 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76125600 0.50000000 1.0
F F30 1 0.26125600 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23874400 1.0
F F32 1 0.50000000 0.50000000 0.76125600 1.0
F F33 1 0.50000000 0.23874400 0.50000000 1.0
F F34 1 0.23874400 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26125600 0.00000000 1.0
F F36 1 0.26125600 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73874400 1.0
F F38 1 0.50000000 0.00000000 0.26125600 1.0
F F39 1 0.50000000 0.73874400 0.00000000 1.0
| [
[
5.270034314300571,
3.726477000727731,
9.12796719
],
[
1.7566781047668594,
1.2421590002425764,
3.04265573
],
[
3.513356209533714,
2.4843180004851533,
6.08531146
],
[
0,
0,
0
],
[
1.677585429777834,
1.1862320334156544,
6.08531146
],
[
... | [
[
5.270034314300571,
0,
3.042655730000001
],
[
1.756678104766857,
4.968636000970307,
3.0426557300000003
],
[
0,
0,
6.08531146
]
] | [
19,
19,
11,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.491953 | 0 | 0.017679 | 225 | 225 | [
"F",
"K",
"Na",
"Pd"
] |
mp-753366 | mp-753366 | Li2CoCuO4 | # generated using pymatgen
data_Li2CoCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78658054
_cell_length_b 5.78658054
_cell_length_c 5.78658054
_cell_angle_alpha 120.73153485
_cell_angle_beta 119.66784315
_cell_angle_gamma 89.65695843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoCuO4
_chemical_formula_sum 'Li4 Co2 Cu2 O8'
_cell_volume 136.57859281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.26935800 0.24607500 0.02328200 1
O O9 1 0.26437100 0.25549400 0.49112400 1
O O10 1 0.72279300 0.24607500 0.47671800 1
O O11 1 0.26437100 0.77324700 0.00887600 1
O O12 1 0.73562900 0.22675300 0.99112400 1
O O13 1 0.27720700 0.75392500 0.52328200 1
O O14 1 0.73562900 0.74450600 0.50887600 1
O O15 1 0.73064200 0.75392500 0.97671800 1
| # generated using pymatgen
data_Li2CoCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72248000
_cell_length_b 5.81560800
_cell_length_c 8.20792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoCuO4
_chemical_formula_sum 'Li8 Co4 Cu4 O16'
_cell_volume 273.15718580
_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 0.25000000 0.75000000 0.25000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.75000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.75000000 1.0
Li Li7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.25000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.97671750 0.75392450 1.0
O O17 1 0.74112350 0.25000000 0.48562950 1.0
O O18 1 0.50000000 0.02328250 0.25392450 1.0
O O19 1 0.25887650 0.25000000 0.48562950 1.0
O O20 1 0.74112350 0.75000000 0.51437050 1.0
O O21 1 0.50000000 0.97671750 0.74607550 1.0
O O22 1 0.25887650 0.75000000 0.51437050 1.0
O O23 1 0.00000000 0.02328250 0.24607550 1.0
O O24 1 0.50000000 0.47671750 0.25392450 1.0
O O25 1 0.24112350 0.75000000 0.98562950 1.0
O O26 1 0.00000000 0.52328250 0.75392450 1.0
O O27 1 0.75887650 0.75000000 0.98562950 1.0
O O28 1 0.24112350 0.25000000 0.01437050 1.0
O O29 1 0.00000000 0.47671750 0.24607550 1.0
O O30 1 0.75887650 0.25000000 0.01437050 1.0
O O31 1 0.50000000 0.52328250 0.74607550 1.0
| [
[
3.3182184234558605,
2.3726124542634035,
2.846867384273394
],
[
4.149448016029473,
4.745224908526807,
10.065542925079196
],
[
5.805207254338108,
2.3726124542634035,
10.048220306730022
],
[
3.3182184234558605,
2.3726124542634035,
5.740157654020653
],
[... | [
[
4.973977661764495,
0,
2.82954476592422
],
[
1.662459185147226,
4.745224908526807,
2.8641900026225686
],
[
0,
0,
5.786580539494517
]
] | [
3,
3,
3,
3,
27,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.560113 | 0 | 0.04114 | 74 | 74 | [
"Co",
"Cu",
"Li",
"O"
] |
mp-1184520 | mp-1184520 | GdTmCd2 | # generated using pymatgen
data_GdTmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30722530
_cell_length_b 5.30722530
_cell_length_c 5.30722530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmCd2
_chemical_formula_sum 'Gd1 Tm1 Cd2'
_cell_volume 105.70306393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_GdTmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50555000
_cell_length_b 7.50555000
_cell_length_c 7.50555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmCd2
_chemical_formula_sum 'Gd4 Tm4 Cd8'
_cell_volume 422.81225536
_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 0.00000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.0641279556049925,
2.166665655831561,
5.3072253
],
[
0,
0,
0
],
[
1.5320639778024958,
1.0833328279157801,
2.6536126499999995
],
[
4.596191933407488,
3.2499984837473423,
7.960837949999999
]
] | [
[
4.596191933407488,
0,
2.6536126499999995
],
[
1.532063977802496,
4.333331311663124,
2.65361265
],
[
0,
0,
5.3072253
]
] | [
64,
69,
48,
48
] | [
1,
1,
1
] | -0.318873 | 0 | 0.010417 | 225 | 225 | [
"Cd",
"Gd",
"Tm"
] |
mp-760679 | mp-760679 | Cu3OF5 | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53355400
_cell_length_b 5.87940589
_cell_length_c 6.97849742
_cell_angle_alpha 76.31030106
_cell_angle_beta 73.18834134
_cell_angle_gamma 72.54601082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 204.51568326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.99572100 0.99976000 0.99673100 1
Cu Cu1 1 0.98227000 0.98041200 0.49932700 1
Cu Cu2 1 0.67569100 0.67286500 0.34128300 1
Cu Cu3 1 0.65397000 0.65260100 0.82101800 1
Cu Cu4 1 0.33639800 0.33744200 0.15487800 1
Cu Cu5 1 0.33945100 0.33687000 0.67668000 1
O O6 1 0.76384200 0.75741300 0.53956100 1
O O7 1 0.43153400 0.43407200 0.87363800 1
F F8 1 0.89527400 0.89397600 0.79932600 1
F F9 1 0.58482900 0.58597800 0.12784800 1
F F10 1 0.35275200 0.94992800 0.84513500 1
F F11 1 0.31642200 0.72551800 0.48432900 1
F F12 1 0.98320500 0.38005700 0.82256100 1
F F13 1 0.03087300 0.61600500 0.18091600 1
F F14 1 0.69065100 0.28008800 0.51922600 1
F F15 1 0.63645000 0.05900000 0.15116100 1
F F16 1 0.24282300 0.24752300 0.45830400 1
F F17 1 0.08784400 0.09049000 0.20807600 1
| # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53355400
_cell_length_b 5.87940589
_cell_length_c 6.97849742
_cell_angle_alpha 76.31030106
_cell_angle_beta 73.18834134
_cell_angle_gamma 72.54601082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 204.51568328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.99572100 0.99976000 0.99673100 1.0
Cu Cu1 1 0.98227000 0.98041200 0.49932700 1.0
Cu Cu2 1 0.67569100 0.67286500 0.34128300 1.0
Cu Cu3 1 0.65397000 0.65260100 0.82101800 1.0
Cu Cu4 1 0.33639800 0.33744200 0.15487800 1.0
Cu Cu5 1 0.33945100 0.33687000 0.67668000 1.0
O O6 1 0.76384200 0.75741300 0.53956100 1.0
O O7 1 0.43153400 0.43407200 0.87363800 1.0
F F8 1 0.89527400 0.89397600 0.79932600 1.0
F F9 1 0.58482900 0.58597800 0.12784800 1.0
F F10 1 0.35275200 0.94992800 0.84513500 1.0
F F11 1 0.31642200 0.72551800 0.48432900 1.0
F F12 1 0.98320500 0.38005700 0.82256100 1.0
F F13 1 0.03087300 0.61600500 0.18091600 1.0
F F14 1 0.69065100 0.28008800 0.51922600 1.0
F F15 1 0.63645000 0.05900000 0.15116100 1.0
F F16 1 0.24282300 0.24752300 0.45830400 1.0
F F17 1 0.08784400 0.09049000 0.20807600 1.0
| [
[
6.6958391234711225,
5.5312856355974915,
9.940393979996111
],
[
6.597079607403635,
5.4242406303186845,
6.42081219093539
],
[
4.535846087332143,
3.722701957666146,
4.399304512706015
],
[
4.391977575881396,
3.610589078455388,
7.684174425228468
],
[
... | [
[
5.297053581546419,
0,
1.600450944309842
],
[
1.4217928644876177,
5.532613462828571,
1.3914405990867318
],
[
0,
0,
6.97849742
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.59841 | 0 | 0.028085 | 1 | 1 | [
"Cu",
"F",
"O"
] |
mp-1186962 | mp-1186962 | Sc2ZnPd | # generated using pymatgen
data_Sc2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72027010
_cell_length_b 4.72027010
_cell_length_c 4.72027010
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnPd
_chemical_formula_sum 'Sc2 Zn1 Pd1'
_cell_volume 74.36790618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67546999
_cell_length_b 6.67546999
_cell_length_c 6.67546999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnPd
_chemical_formula_sum 'Sc8 Zn4 Pd4'
_cell_volume 297.47162386
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.087873819324112,
2.8905632982790306,
7.080405149999999
],
[
1.3626246064413703,
0.9635210994263427,
2.360135049999999
],
[
0,
0,
0
],
[
2.725249212882742,
1.9270421988526867,
4.720270099999999
]
] | [
[
4.087873819324113,
0,
2.3601350499999993
],
[
1.3626246064413696,
3.8540843977053743,
2.36013505
],
[
0,
0,
4.720270099999999
]
] | [
21,
21,
30,
46
] | [
1,
1,
1
] | -0.634571 | 0 | 0.010097 | 225 | 225 | [
"Pd",
"Sc",
"Zn"
] |
mp-976023 | mp-976023 | Li3Ga | # generated using pymatgen
data_Li3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48404129
_cell_length_b 4.48404129
_cell_length_c 4.48404129
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga
_chemical_formula_sum 'Li3 Ga1'
_cell_volume 63.75199942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34139201
_cell_length_b 6.34139201
_cell_length_c 6.34139201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga
_chemical_formula_sum 'Li12 Ga4'
_cell_volume 255.00799847
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.25000000 0.25000000 0.75000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.25000000 0.75000000 0.25000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.8832936687583453,
2.7459032865178123,
6.726061935000001
],
[
1.2944312229194486,
0.9153010955059377,
2.2420206449999993
],
[
2.588862445838897,
1.8306021910118755,
4.48404129
],
[
0,
0,
0
]
] | [
[
3.8832936687583453,
0,
2.2420206450000006
],
[
1.2944312229194483,
3.661204382023749,
2.242020645
],
[
0,
0,
4.4840412899999995
]
] | [
3,
3,
3,
31
] | [
1,
1,
1
] | -0.214268 | 0 | 0.009996 | 225 | 225 | [
"Li",
"Ga"
] |
mp-16371 | mp-16371 | ThGe2 | # generated using pymatgen
data_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54463643
_cell_length_b 8.54463643
_cell_length_c 4.20041100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.43722454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th2 Ge4'
_cell_volume 141.90490366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86123500 0.13876500 0.00000000 1
Th Th1 1 0.13876500 0.86123500 0.00000000 1
Ge Ge2 1 0.70070500 0.29929500 0.50000000 1
Ge Ge3 1 0.29929500 0.70070500 0.50000000 1
Ge Ge4 1 0.50000000 0.50000000 0.00000000 1
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07097200
_cell_length_b 16.59730201
_cell_length_c 4.20041100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th4 Ge8'
_cell_volume 283.80980744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.63876500 0.00000000 1.0
Th Th1 1 0.00000000 0.86123500 0.00000000 1.0
Th Th2 1 0.00000000 0.13876500 0.00000000 1.0
Th Th3 1 0.50000000 0.36123500 0.00000000 1.0
Ge Ge4 1 0.50000000 0.79929500 0.50000000 1.0
Ge Ge5 1 0.00000000 0.70070500 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.29929500 0.50000000 1.0
Ge Ge9 1 0.50000000 0.20070500 0.50000000 1.0
Ge Ge10 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.4051300142020184,
4.200411,
5.338036112226406
],
[
0.5486456848836184,
3.07370840803345e-32,
2.2368216053946344
],
[
2.7704304012278014,
2.1002055,
2.750373716708801
],
[
1.183345297857836,
2.1002055,
4.824484000912239
],
[
1.976887849542819,
... | [
[
3.953775699085637,
0,
-0.9697787123789606
],
[
6.754776067050889e-16,
4.200411,
2.5720099431266666e-16
],
[
0,
0,
8.54463643
]
] | [
90,
90,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.638105 | 0 | 0 | 65 | 65 | [
"Th",
"Ge"
] |
mp-863716 | mp-863716 | Pm2IrPd | # generated using pymatgen
data_Pm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02747265
_cell_length_b 5.02747265
_cell_length_c 5.02747265
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2IrPd
_chemical_formula_sum 'Pm2 Ir1 Pd1'
_cell_volume 89.85332466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10992001
_cell_length_b 7.10992001
_cell_length_c 7.10992001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2IrPd
_chemical_formula_sum 'Pm8 Ir4 Pd4'
_cell_volume 359.41329956
_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 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.35391903173147,
3.0786856720744917,
7.541208974999998
],
[
1.4513063439104907,
1.0262285573581649,
2.5137363250000013
],
[
2.90261268782098,
2.052457114716329,
5.027472649999999
],
[
0,
0,
0
]
] | [
[
4.353919031731471,
0,
2.513736324999999
],
[
1.4513063439104896,
4.104914229432654,
2.513736324999999
],
[
0,
0,
5.027472649999999
]
] | [
61,
61,
77,
46
] | [
1,
1,
1
] | -0.752948 | 0 | 0 | 225 | 225 | [
"Pm",
"Ir",
"Pd"
] |
mp-1094634 | mp-1094634 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28295401
_cell_length_b 5.28295401
_cell_length_c 6.05380262
_cell_angle_alpha 61.03933327
_cell_angle_beta 61.03933327
_cell_angle_gamma 61.27416841
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 122.47608517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24264100 0.41693800 0.25205300 1
Mg Mg1 1 0.58306200 0.75735900 0.24794700 1
Mg Mg2 1 0.41693800 0.24264100 0.75205300 1
Mg Mg3 1 0.75735900 0.58306200 0.74794700 1
Ga Ga4 1 0.08147400 0.91852600 0.75000000 1
Ga Ga5 1 0.91852600 0.08147400 0.25000000 1
| # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09103800
_cell_length_b 5.38437000
_cell_length_c 6.05380262
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.24716107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg8 Ga4'
_cell_volume 244.95217052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.82978950 0.58714850 0.74794700 1.0
Mg Mg1 1 0.17021050 0.58714850 0.75205300 1.0
Mg Mg2 1 0.32978950 0.91285150 0.24794700 1.0
Mg Mg3 1 0.67021050 0.91285150 0.25205300 1.0
Mg Mg4 1 0.32978950 0.08714850 0.74794700 1.0
Mg Mg5 1 0.67021050 0.08714850 0.75205300 1.0
Mg Mg6 1 0.82978950 0.41285150 0.24794700 1.0
Mg Mg7 1 0.17021050 0.41285150 0.25205300 1.0
Ga Ga8 1 0.00000000 0.91852600 0.25000000 1.0
Ga Ga9 1 0.50000000 0.58147400 0.75000000 1.0
Ga Ga10 1 0.50000000 0.41852600 0.25000000 1.0
Ga Ga11 1 0.00000000 0.08147400 0.75000000 1.0
| [
[
1.0059679451997994,
3.314847953492239,
-0.2441787949614145
],
[
-1.1988539210757418,
1.8248757538144362,
1.2764959875619115
],
[
3.090492606024592,
2.5519758495760816,
2.0176033509307594
],
[
0.8856707397490498,
1.0620036498982786,
3.5382781334540856
]... | [
[
4.828463217390645,
0,
-2.1437224703959847
],
[
-2.9368245324417956,
4.376851603390517,
-0.35753989892173604
],
[
0,
0,
5.795361707810391
]
] | [
12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | -0.075394 | 0 | 0.061394 | 15 | 15 | [
"Ga",
"Mg"
] |
mp-7143 | mp-7143 | BaPuO3 | # generated using pymatgen
data_BaPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41263500
_cell_length_b 4.41263500
_cell_length_c 4.41263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPuO3
_chemical_formula_sum 'Ba1 Pu1 O3'
_cell_volume 85.91995011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.00000000 0.50000000 0.50000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_BaPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41263500
_cell_length_b 4.41263500
_cell_length_c 4.41263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPuO3
_chemical_formula_sum 'Ba1 Pu1 O3'
_cell_volume 85.91995011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.2063175,
2.2063175,
2.2063175000000004
],
[
-1.3509798321388952e-16,
2.2063175,
2.2063175
],
[
2.2063175,
0,
2.2063175
],
[
2.2063175,
2.2063175,
2.7019596642777904e-16
]
] | [
[
4.412635,
0,
2.7019596642777904e-16
],
[
-2.7019596642777904e-16,
4.412635,
2.7019596642777904e-16
],
[
0,
0,
4.412635
]
] | [
56,
94,
8,
8,
8
] | [
1,
1,
1
] | -3.413704 | 0 | 0.024377 | 221 | 221 | [
"Ba",
"Pu",
"O"
] |
mp-978090 | mp-978090 | PrGeRu | # generated using pymatgen
data_PrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31940800
_cell_length_b 4.31940800
_cell_length_c 6.97662100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGeRu
_chemical_formula_sum 'Pr2 Ge2 Ru2'
_cell_volume 130.16480962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.68472700 1
Pr Pr1 1 0.50000000 0.00000000 0.31527300 1
Ge Ge2 1 0.00000000 0.50000000 0.18955600 1
Ge Ge3 1 0.50000000 0.00000000 0.81044400 1
Ru Ru4 1 0.50000000 0.50000000 0.00000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_PrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31940800
_cell_length_b 4.31940800
_cell_length_c 6.97662100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGeRu
_chemical_formula_sum 'Pr2 Ge2 Ru2'
_cell_volume 130.16480962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.68472700 1.0
Pr Pr1 1 0.50000000 0.00000000 0.31527300 1.0
Ge Ge2 1 0.00000000 0.50000000 0.18955600 1.0
Ge Ge3 1 0.50000000 0.00000000 0.81044400 1.0
Ru Ru4 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.3224372953528677e-16,
2.159704,
4.777080767467
],
[
2.159704,
0,
2.1995402325330002
],
[
-1.3224372953528677e-16,
2.159704,
1.322460370276
],
[
2.159704,
0,
5.654160629724
],
[
2.159704,
2.159704,
2.6448745907057355e-16
],
[
0,... | [
[
4.319408,
0,
2.6448745907057355e-16
],
[
-2.6448745907057355e-16,
4.319408,
2.6448745907057355e-16
],
[
0,
0,
6.976621
]
] | [
59,
59,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.657762 | 0 | 0 | 129 | 129 | [
"Ge",
"Pr",
"Ru"
] |
mp-1221233 | mp-1221233 | Na3TmTi2Nb2O12 | # generated using pymatgen
data_Na3TmTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41280000
_cell_length_b 5.58085976
_cell_length_c 7.74043631
_cell_angle_alpha 89.86080262
_cell_angle_beta 89.97848198
_cell_angle_gamma 89.32371079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TmTi2Nb2O12
_chemical_formula_sum 'Na3 Tm1 Ti2 Nb2 O12'
_cell_volume 233.80670941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48948300 0.53608400 0.74866700 1
Na Na1 1 0.00533400 0.02575800 0.74954500 1
Na Na2 1 0.50870700 0.46084400 0.24990000 1
Tm Tm3 1 0.98858500 0.93151900 0.25027700 1
Ti Ti4 1 0.48937700 0.98407000 0.00682300 1
Ti Ti5 1 0.00318800 0.47841500 0.49347500 1
Nb Nb6 1 0.49364300 0.99459600 0.51041200 1
Nb Nb7 1 0.00318600 0.47807300 0.98975200 1
O O8 1 0.57117400 0.98297800 0.75313500 1
O O9 1 0.91600400 0.48466100 0.74734600 1
O O10 1 0.39311200 0.02769700 0.24670000 1
O O11 1 0.07943800 0.53509500 0.25304800 1
O O12 1 0.20430900 0.80364700 0.97368800 1
O O13 1 0.29430900 0.30361800 0.53869200 1
O O14 1 0.80914000 0.20579100 0.44304900 1
O O15 1 0.71883700 0.73327500 0.05494900 1
O O16 1 0.80620300 0.20352200 0.05789200 1
O O17 1 0.72310400 0.72968600 0.44563000 1
O O18 1 0.20168700 0.80127600 0.52726900 1
O O19 1 0.30117800 0.29939500 0.95975100 1
| # generated using pymatgen
data_Na3TmTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41280000
_cell_length_b 5.58085976
_cell_length_c 7.74043631
_cell_angle_alpha 89.86080262
_cell_angle_beta 89.97848198
_cell_angle_gamma 89.32371079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TmTi2Nb2O12
_chemical_formula_sum 'Na3 Tm1 Ti2 Nb2 O12'
_cell_volume 233.80670929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48948300 0.53608400 0.74866700 1.0
Na Na1 1 0.00533400 0.02575800 0.74954500 1.0
Na Na2 1 0.50870700 0.46084400 0.24990000 1.0
Tm Tm3 1 0.98858500 0.93151900 0.25027700 1.0
Ti Ti4 1 0.48937700 0.98407000 0.00682300 1.0
Ti Ti5 1 0.00318800 0.47841500 0.49347500 1.0
Nb Nb6 1 0.49364300 0.99459600 0.51041200 1.0
Nb Nb7 1 0.00318600 0.47807300 0.98975200 1.0
O O8 1 0.57117400 0.98297800 0.75313500 1.0
O O9 1 0.91600400 0.48466100 0.74734600 1.0
O O10 1 0.39311200 0.02769700 0.24670000 1.0
O O11 1 0.07943800 0.53509500 0.25304800 1.0
O O12 1 0.20430900 0.80364700 0.97368800 1.0
O O13 1 0.29430900 0.30361800 0.53869200 1.0
O O14 1 0.80914000 0.20579100 0.44304900 1.0
O O15 1 0.71883700 0.73327500 0.05494900 1.0
O O16 1 0.80620300 0.20352200 0.05789200 1.0
O O17 1 0.72310400 0.72968600 0.44563000 1.0
O O18 1 0.20168700 0.80127600 0.52726900 1.0
O O19 1 0.30117800 0.29939500 0.95975100 1.0
| [
[
2.6847835936490507,
2.9915924159640537,
5.803272720454433
],
[
0.030568473104536326,
0.14374134921094844,
5.802165414913434
],
[
2.7838834269894694,
2.571719012957929,
1.941617467015023
],
[
5.412368791403734,
5.198299474945007,
1.9518927329506726
],
... | [
[
5.412799618274363,
0,
0.0020328327305752345
],
[
0.06586691282944611,
5.580454585408357,
0.013558420867257403
],
[
0,
0,
7.74043631
]
] | [
11,
11,
11,
69,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.139696 | 2.6196 | 0.015416 | 1 | 1 | [
"Na",
"Nb",
"O",
"Ti",
"Tm"
] |
mp-30621 | mp-30621 | DySi2Rh3 | # generated using pymatgen
data_DySi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53769787
_cell_length_b 5.53769787
_cell_length_c 3.68042500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999848
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi2Rh3
_chemical_formula_sum 'Dy1 Si2 Rh3'
_cell_volume 97.74332888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_DySi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53769787
_cell_length_b 5.53769787
_cell_length_c 3.68042500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi2Rh3
_chemical_formula_sum 'Dy1 Si2 Rh3'
_cell_volume 97.74332727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
6.12033346864914e-16,
1.5985957024525939,
2.768848892590849
],
[
3.6804250000000014,
3.1971914049051877,
-8.481830278013373e-8
],
[
1.8402125000000018,
4.795787107357781,
-1.272274539054763e-7
],
[
1.840212500000001,
2.3978935536... | [
[
3.680425,
0,
2.2536103478759485e-16
],
[
1.836100040594742e-15,
4.795787107357781,
-2.7688490622274538
],
[
0,
0,
5.53769787
]
] | [
66,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.019495 | 0 | 0 | 191 | 191 | [
"Dy",
"Si",
"Rh"
] |
mp-7575 | mp-7575 | LiZnN | # generated using pymatgen
data_LiZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49005987
_cell_length_b 3.49005987
_cell_length_c 3.49005987
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnN
_chemical_formula_sum 'Li1 Zn1 N1'
_cell_volume 30.05963017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
N N2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93569000
_cell_length_b 4.93569000
_cell_length_c 4.93569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnN
_chemical_formula_sum 'Li4 Zn4 N4'
_cell_volume 120.23852079
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.75000000 0.75000000 1.0
Li Li2 1 0.25000000 0.25000000 0.75000000 1.0
Li Li3 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn4 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.25000000 0.25000000 1.0
N N8 1 0.00000000 0.00000000 0.00000000 1.0
N N9 1 0.00000000 0.50000000 0.50000000 1.0
N N10 1 0.50000000 0.00000000 0.50000000 1.0
N N11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.0224805081486155,
2.1372164633160478,
5.235089804999999
],
[
1.0074935027162042,
0.7124054877720168,
1.745029934999999
],
[
0,
0,
0
]
] | [
[
3.022480508148616,
0,
1.7450299349999998
],
[
1.007493502716205,
2.8496219510880634,
1.7450299350000003
],
[
0,
0,
3.4900598699999996
]
] | [
3,
30,
7
] | [
1,
1,
1
] | -0.397495 | 0.5187 | 0 | 216 | 216 | [
"Li",
"Zn",
"N"
] |
mp-23324 | mp-23324 | BiSBr | # generated using pymatgen
data_BiSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08866300
_cell_length_b 8.46763900
_cell_length_c 10.57737500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSBr
_chemical_formula_sum 'Bi4 S4 Br4'
_cell_volume 366.20270872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.25000000 0.88390000 0.86822900 1
Bi Bi1 1 0.75000000 0.11610000 0.13177100 1
Bi Bi2 1 0.25000000 0.38390000 0.63177100 1
Bi Bi3 1 0.75000000 0.61610000 0.36822900 1
S S4 1 0.75000000 0.82997100 0.03797100 1
S S5 1 0.25000000 0.67002900 0.53797100 1
S S6 1 0.75000000 0.32997100 0.46202900 1
S S7 1 0.25000000 0.17002900 0.96202900 1
Br Br8 1 0.25000000 0.97328600 0.31055700 1
Br Br9 1 0.75000000 0.52671400 0.81055700 1
Br Br10 1 0.25000000 0.47328600 0.18944300 1
Br Br11 1 0.75000000 0.02671400 0.68944300 1
| # generated using pymatgen
data_BiSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08866300
_cell_length_b 8.46763900
_cell_length_c 10.57737500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSBr
_chemical_formula_sum 'Bi4 S4 Br4'
_cell_volume 366.20270872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.25000000 0.38390000 0.36822900 1.0
Bi Bi1 1 0.75000000 0.61610000 0.63177100 1.0
Bi Bi2 1 0.25000000 0.88390000 0.13177100 1.0
Bi Bi3 1 0.75000000 0.11610000 0.86822900 1.0
S S4 1 0.75000000 0.32997100 0.53797100 1.0
S S5 1 0.25000000 0.17002900 0.03797100 1.0
S S6 1 0.75000000 0.82997100 0.96202900 1.0
S S7 1 0.25000000 0.67002900 0.46202900 1.0
Br Br8 1 0.25000000 0.47328600 0.81055700 1.0
Br Br9 1 0.75000000 0.02671400 0.31055700 1.0
Br Br10 1 0.25000000 0.97328600 0.68944300 1.0
Br Br11 1 0.75000000 0.52671400 0.18944300 1.0
| [
[
1.0221657499999997,
7.4845461121,
9.183583718875001
],
[
3.0664972500000003,
0.9830928878999999,
1.3937912811250002
],
[
1.0221657499999999,
3.2507266121000002,
6.682478781125
],
[
3.06649725,
5.2169123879,
3.894896218875
],
[
3.06649725,
7.0... | [
[
4.088663,
0,
2.5035840278711074e-16
],
[
-5.184933498842648e-16,
8.467639,
5.184933498842648e-16
],
[
0,
0,
10.577375
]
] | [
83,
83,
83,
83,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.886913 | 2.0352 | 0 | 62 | 62 | [
"Bi",
"Br",
"S"
] |
mp-27422 | mp-27422 | CsBiF6 | # generated using pymatgen
data_CsBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55234903
_cell_length_b 5.55234903
_cell_length_c 5.55234985
_cell_angle_alpha 95.94963412
_cell_angle_beta 95.94963412
_cell_angle_gamma 95.94963084
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBiF6
_chemical_formula_sum 'Cs1 Bi1 F6'
_cell_volume 168.19593418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.78323200 0.08494800 0.70615400 1
F F3 1 0.08494900 0.70615400 0.78323200 1
F F4 1 0.29384600 0.21676800 0.91505200 1
F F5 1 0.91505200 0.29384600 0.21676800 1
F F6 1 0.21676800 0.91505200 0.29384600 1
F F7 1 0.70615400 0.78323200 0.08494800 1
| # generated using pymatgen
data_CsBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24913241
_cell_length_b 8.24913241
_cell_length_c 8.56228250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBiF6
_chemical_formula_sum 'Cs3 Bi3 F18'
_cell_volume 504.58778616
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.83333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.25845400 0.81862400 0.52477800 1.0
F F7 1 0.56017000 0.74154600 0.52477800 1.0
F F8 1 0.81862400 0.56017000 0.47522200 1.0
F F9 1 0.43983000 0.25845400 0.47522200 1.0
F F10 1 0.74154600 0.18137600 0.47522200 1.0
F F11 1 0.18137600 0.43983000 0.52477800 1.0
F F12 1 0.92512067 0.15195733 0.85811133 1.0
F F13 1 0.22683667 0.07487933 0.85811133 1.0
F F14 1 0.48529067 0.89350333 0.80855533 1.0
F F15 1 0.10649667 0.59178733 0.80855533 1.0
F F16 1 0.40821267 0.51470933 0.80855533 1.0
F F17 1 0.84804267 0.77316333 0.85811133 1.0
F F18 1 0.59178733 0.48529067 0.19144467 1.0
F F19 1 0.89350333 0.40821267 0.19144467 1.0
F F20 1 0.15195733 0.22683667 0.14188867 1.0
F F21 1 0.77316333 0.92512067 0.14188867 1.0
F F22 1 0.07487933 0.84804267 0.14188867 1.0
F F23 1 0.51470933 0.10649667 0.19144467 1.0
| [
[
2.4419106644287236,
2.7426956116182706,
2.2006506943156587
],
[
0,
0,
0
],
[
4.914888184171737,
1.1890572846785383,
0.9801459592499493
],
[
1.0383777974234767,
5.01941272421382,
0.5078222563831919
],
[
3.8743886532063794,
3.8735309538533764,
... | [
[
5.522440729499697,
0,
-0.5755242306843411
],
[
-0.6386194006422493,
5.485391223236541,
-0.5755242306843411
],
[
0,
0,
5.55234985
]
] | [
55,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.548966 | 2.7486 | 0 | 148 | 148 | [
"Bi",
"Cs",
"F"
] |
mp-1105698 | mp-1105698 | Ba2DyGaSe5 | # generated using pymatgen
data_Ba2DyGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40440800
_cell_length_b 8.78616514
_cell_length_c 9.54309750
_cell_angle_alpha 103.52042065
_cell_angle_beta 103.10161182
_cell_angle_gamma 107.39066667
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyGaSe5
_chemical_formula_sum 'Ba4 Dy2 Ga2 Se10'
_cell_volume 545.82541918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63358100 0.97801200 0.28935100 1
Ba Ba1 1 0.36641900 0.02198800 0.71064900 1
Ba Ba2 1 0.34350400 0.51096300 0.70731900 1
Ba Ba3 1 0.65649600 0.48903700 0.29268100 1
Dy Dy4 1 0.99784400 0.72997200 0.99832300 1
Dy Dy5 1 0.00215600 0.27002800 0.00167700 1
Ga Ga6 1 0.80536600 0.87176400 0.68764200 1
Ga Ga7 1 0.19463400 0.12823600 0.31235800 1
Se Se8 1 0.98755300 0.68263100 0.68523400 1
Se Se9 1 0.01244700 0.31736900 0.31476600 1
Se Se10 1 0.98353000 0.15365300 0.68768200 1
Se Se11 1 0.01647000 0.84634700 0.31231800 1
Se Se12 1 0.71293500 0.90884300 0.92749600 1
Se Se13 1 0.28706500 0.09115700 0.07250400 1
Se Se14 1 0.70648200 0.41141800 0.94506500 1
Se Se15 1 0.29351800 0.58858200 0.05493500 1
Se Se16 1 0.48836200 0.74149400 0.49247700 1
Se Se17 1 0.51163800 0.25850600 0.50752300 1
| # generated using pymatgen
data_Ba2DyGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40440800
_cell_length_b 8.78616514
_cell_length_c 9.54309750
_cell_angle_alpha 103.52042065
_cell_angle_beta 103.10161182
_cell_angle_gamma 107.39066667
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyGaSe5
_chemical_formula_sum 'Ba4 Dy2 Ga2 Se10'
_cell_volume 545.82541933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63358100 0.97801200 0.28935100 1.0
Ba Ba1 1 0.36641900 0.02198800 0.71064900 1.0
Ba Ba2 1 0.34350400 0.51096300 0.70731900 1.0
Ba Ba3 1 0.65649600 0.48903700 0.29268100 1.0
Dy Dy4 1 0.99784400 0.72997200 0.99832300 1.0
Dy Dy5 1 0.00215600 0.27002800 0.00167700 1.0
Ga Ga6 1 0.80536600 0.87176400 0.68764200 1.0
Ga Ga7 1 0.19463400 0.12823600 0.31235800 1.0
Se Se8 1 0.98755300 0.68263100 0.68523400 1.0
Se Se9 1 0.01244700 0.31736900 0.31476600 1.0
Se Se10 1 0.98353000 0.15365300 0.68768200 1.0
Se Se11 1 0.01647000 0.84634700 0.31231800 1.0
Se Se12 1 0.71293500 0.90884300 0.92749600 1.0
Se Se13 1 0.28706500 0.09115700 0.07250400 1.0
Se Se14 1 0.70648200 0.41141800 0.94506500 1.0
Se Se15 1 0.29351800 0.58858200 0.05493500 1.0
Se Se16 1 0.48836200 0.74149400 0.49247700 1.0
Se Se17 1 0.51163800 0.25850600 0.50752300 1.0
| [
[
1.464659584903115,
7.75662580432095,
-0.31107926582801143
],
[
2.5726954629727206,
0.17438711200415644,
6.121620814515357
],
[
0.8552802971744927,
4.052454152764225,
5.123883001820319
],
[
3.182074750701343,
3.878558763560881,
0.6866585468670259
],
[... | [
[
7.211668230153577,
0,
-1.6784216301804455
],
[
-3.174313182277741,
7.931012916325106,
-2.05413432113221
],
[
0,
0,
9.5430975
]
] | [
56,
56,
56,
56,
66,
66,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.908077 | 1.7187 | 0.001886 | 2 | 2 | [
"Ba",
"Dy",
"Ga",
"Se"
] |
mp-7492 | mp-7492 | LaBO3 | # generated using pymatgen
data_LaBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13066500
_cell_length_b 4.18818500
_cell_length_c 6.42761709
_cell_angle_alpha 71.68551501
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBO3
_chemical_formula_sum 'La2 B2 O6'
_cell_volume 131.12154804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.38334600 0.77619100 1
La La1 1 0.25000000 0.61665400 0.22380900 1
B B2 1 0.75000000 0.00123600 0.25375300 1
B B3 1 0.25000000 0.99876400 0.74624700 1
O O4 1 0.98273200 0.15700300 0.17120500 1
O O5 1 0.48273200 0.84299700 0.82879500 1
O O6 1 0.25000000 0.32848700 0.61137300 1
O O7 1 0.75000000 0.67151300 0.38862700 1
O O8 1 0.01726800 0.84299700 0.82879500 1
O O9 1 0.51726800 0.15700300 0.17120500 1
| # generated using pymatgen
data_LaBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18818500
_cell_length_b 5.13066500
_cell_length_c 6.42761709
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.31448499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBO3
_chemical_formula_sum 'La2 B2 O6'
_cell_volume 131.12154808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38334600 0.25000000 0.22380900 1.0
La La1 1 0.61665400 0.75000000 0.77619100 1.0
B B2 1 0.00123600 0.25000000 0.74624700 1.0
B B3 1 0.99876400 0.75000000 0.25375300 1.0
O O4 1 0.15700300 0.01726800 0.82879500 1.0
O O5 1 0.84299700 0.51726800 0.17120500 1.0
O O6 1 0.32848700 0.75000000 0.38862700 1.0
O O7 1 0.67151300 0.25000000 0.61137300 1.0
O O8 1 0.84299700 0.98273200 0.17120500 1.0
O O9 1 0.15700300 0.48273200 0.82879500 1.0
| [
[
1.5241978629586965,
3.8479987499999995,
0.9340507900298043
],
[
2.451839093103703,
1.2826662499999997,
4.177502578773141
],
[
0.004914381677692889,
3.8479987499999995,
4.794963315801831
],
[
3.971122574384706,
1.28266625,
0.31659005300111326
],
[
... | [
[
3.9760369560623996,
0,
-1.3160637211970565
],
[
-3.1416262348736773e-16,
5.130665,
3.1416262348736773e-16
],
[
0,
0,
6.42761709
]
] | [
57,
57,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.513974 | 4.0454 | 0.007172 | 11 | 11 | [
"B",
"La",
"O"
] |
mp-1176457 | mp-1176457 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85832400
_cell_length_b 5.89193293
_cell_length_c 7.57491206
_cell_angle_alpha 73.75590791
_cell_angle_beta 73.47966378
_cell_angle_gamma 71.89549521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.94539582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33957800 0.34783500 0.15657300 1
Mn Mn1 1 0.66057500 0.67069200 0.34856600 1
Mn Mn2 1 0.33845200 0.35475300 0.67501800 1
Mn Mn3 1 0.63795300 0.66514200 0.82808200 1
Mn Mn4 1 0.00024300 0.00598500 0.50113700 1
Mn Mn5 1 0.02146300 0.96852200 0.99445500 1
O O6 1 0.55704300 0.58214700 0.63591700 1
O O7 1 0.31476600 0.66993100 0.99917300 1
F F8 1 0.36780000 0.99851900 0.31819600 1
F F9 1 0.99973900 0.63942400 0.67837000 1
F F10 1 0.11436900 0.10555900 0.70188600 1
F F11 1 0.42563000 0.43964400 0.36742900 1
F F12 1 0.75793900 0.75435300 0.02970300 1
F F13 1 0.90951400 0.89491200 0.29253700 1
F F14 1 0.23377400 0.22176100 0.97336200 1
F F15 1 0.63699300 0.03577600 0.66740300 1
F F16 1 0.97373100 0.36926100 0.32765000 1
F F17 1 0.71043700 0.27578400 0.00454100 1
| # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85832400
_cell_length_b 5.89193293
_cell_length_c 7.57491206
_cell_angle_alpha 73.75590791
_cell_angle_beta 73.47966378
_cell_angle_gamma 71.89549521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.94539603
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33957800 0.34783500 0.15657300 1.0
Mn Mn1 1 0.66057500 0.67069200 0.34856600 1.0
Mn Mn2 1 0.33845200 0.35475300 0.67501800 1.0
Mn Mn3 1 0.63795300 0.66514200 0.82808200 1.0
Mn Mn4 1 0.00024300 0.00598500 0.50113700 1.0
Mn Mn5 1 0.02146300 0.96852200 0.99445500 1.0
O O6 1 0.55704300 0.58214700 0.63591700 1.0
O O7 1 0.31476600 0.66993100 0.99917300 1.0
F F8 1 0.36780000 0.99851900 0.31819600 1.0
F F9 1 0.99973900 0.63942400 0.67837000 1.0
F F10 1 0.11436900 0.10555900 0.70188600 1.0
F F11 1 0.42563000 0.43964400 0.36742900 1.0
F F12 1 0.75793900 0.75435300 0.02970300 1.0
F F13 1 0.90951400 0.89491200 0.29253700 1.0
F F14 1 0.23377400 0.22176100 0.97336200 1.0
F F15 1 0.63699300 0.03577600 0.66740300 1.0
F F16 1 0.97373100 0.36926100 0.32765000 1.0
F F17 1 0.71043700 0.27578400 0.00454100 1.0
| [
[
2.401481173689068,
1.9045183182254197,
2.3249963009290546
],
[
4.663110652341544,
3.67227334767129,
4.846175371171888
],
[
2.4049869445736913,
1.9423967885503826,
6.261697744842764
],
[
4.528168398205956,
3.641885155953519,
8.431634865113878
],
[
... | [
[
5.616485752332128,
0,
1.6658474968694474
],
[
1.4209213416810518,
5.4753498590579435,
1.6481505129349878
],
[
0,
0,
7.57491206
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.730168 | 0 | 0.044407 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1188535 | mp-1188535 | Y6NiI10 | # generated using pymatgen
data_Y6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71813500
_cell_length_b 9.70468055
_cell_length_c 9.73085455
_cell_angle_alpha 107.33636478
_cell_angle_beta 97.03261169
_cell_angle_gamma 104.82369780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6NiI10
_chemical_formula_sum 'Y6 Ni1 I10'
_cell_volume 656.82138132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88771900 0.96078600 0.23798700 1
Y Y1 1 0.11228100 0.03921400 0.76201300 1
Y Y2 1 0.02930900 0.71820500 0.91545000 1
Y Y3 1 0.97069100 0.28179500 0.08455000 1
Y Y4 1 0.65633600 0.87724700 0.83713300 1
Y Y5 1 0.34366400 0.12275300 0.16286700 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
I I7 1 0.64335700 0.54512400 0.72603300 1
I I8 1 0.35664300 0.45487600 0.27396700 1
I I9 1 0.73834600 0.91097500 0.53534400 1
I I10 1 0.26165400 0.08902500 0.46465600 1
I I11 1 0.08565800 0.37226300 0.81858300 1
I I12 1 0.91434200 0.62773700 0.18141700 1
I I13 1 0.45317500 0.81519100 0.09311700 1
I I14 1 0.54682500 0.18480900 0.90688300 1
I I15 1 0.21994500 0.73973800 0.65135400 1
I I16 1 0.78005500 0.26026200 0.34864600 1
| # generated using pymatgen
data_Y6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71813500
_cell_length_b 9.70468055
_cell_length_c 9.73085455
_cell_angle_alpha 107.33636478
_cell_angle_beta 97.03261169
_cell_angle_gamma 104.82369780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6NiI10
_chemical_formula_sum 'Y6 Ni1 I10'
_cell_volume 656.82138127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88771900 0.96078600 0.23798700 1.0
Y Y1 1 0.11228100 0.03921400 0.76201300 1.0
Y Y2 1 0.02930900 0.71820500 0.91545000 1.0
Y Y3 1 0.97069100 0.28179500 0.08455000 1.0
Y Y4 1 0.65633600 0.87724700 0.83713300 1.0
Y Y5 1 0.34366400 0.12275300 0.16286700 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.64335700 0.54512400 0.72603300 1.0
I I8 1 0.35664300 0.45487600 0.27396700 1.0
I I9 1 0.73834600 0.91097500 0.53534400 1.0
I I10 1 0.26165400 0.08902500 0.46465600 1.0
I I11 1 0.08565800 0.37226300 0.81858300 1.0
I I12 1 0.91434200 0.62773700 0.18141700 1.0
I I13 1 0.45317500 0.81519100 0.09311700 1.0
I I14 1 0.54682500 0.18480900 0.90688300 1.0
I I15 1 0.21994500 0.73973800 0.65135400 1.0
I I16 1 0.78005500 0.26026200 0.34864600 1.0
| [
[
4.0536184338249415,
8.466234805456637,
-1.301454734513516
],
[
0.7479884427700421,
0.3455451387313892,
7.1955367742842755
],
[
-1.8284525355744885,
6.32866441481556,
6.80350363111007
],
[
6.630059412169471,
2.4831155293724647,
-0.9094215913393112
],
... | [
[
7.660068576939608,
0,
-0.9449641658853618
],
[
-2.858461700344625,
8.811779944188025,
-2.891808344343879
],
[
0,
0,
9.73085455
]
] | [
39,
39,
39,
39,
39,
39,
28,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.442992 | 0.6206 | 0 | 2 | 2 | [
"I",
"Ni",
"Y"
] |
mp-752943 | mp-752943 | Li4Cu(PO4)2 | # generated using pymatgen
data_Li4Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67916800
_cell_length_b 5.45298390
_cell_length_c 6.14052944
_cell_angle_alpha 96.49247092
_cell_angle_beta 93.53895142
_cell_angle_gamma 103.87449256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cu(PO4)2
_chemical_formula_sum 'Li4 Cu1 P2 O8'
_cell_volume 150.48900913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15332700 0.28500800 0.57682600 1
Li Li1 1 0.29109400 0.57745900 0.17027100 1
Li Li2 1 0.70890600 0.42254100 0.82972900 1
Li Li3 1 0.84667300 0.71499200 0.42317400 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
P P5 1 0.38513800 0.78757300 0.71877200 1
P P6 1 0.61486200 0.21242700 0.28122800 1
O O7 1 0.23916300 0.57381900 0.85408000 1
O O8 1 0.26836200 0.69969300 0.47555600 1
O O9 1 0.27144000 0.18144000 0.26235400 1
O O10 1 0.31600300 0.04792900 0.80218800 1
O O11 1 0.68399700 0.95207100 0.19781200 1
O O12 1 0.72856000 0.81856000 0.73764600 1
O O13 1 0.73163800 0.30030700 0.52444400 1
O O14 1 0.76083700 0.42618100 0.14592000 1
| # generated using pymatgen
data_Li4Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67916800
_cell_length_b 5.45298390
_cell_length_c 6.14052944
_cell_angle_alpha 96.49247092
_cell_angle_beta 93.53895142
_cell_angle_gamma 103.87449256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cu(PO4)2
_chemical_formula_sum 'Li4 Cu1 P2 O8'
_cell_volume 150.48900911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15332700 0.28500800 0.57682600 1.0
Li Li1 1 0.29109400 0.57745900 0.17027100 1.0
Li Li2 1 0.70890600 0.42254100 0.82972900 1.0
Li Li3 1 0.84667300 0.71499200 0.42317400 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
P P5 1 0.38513800 0.78757300 0.71877200 1.0
P P6 1 0.61486200 0.21242700 0.28122800 1.0
O O7 1 0.23916300 0.57381900 0.85408000 1.0
O O8 1 0.26836200 0.69969300 0.47555600 1.0
O O9 1 0.27144000 0.18144000 0.26235400 1.0
O O10 1 0.31600300 0.04792900 0.80218800 1.0
O O11 1 0.68399700 0.95207100 0.19781200 1.0
O O12 1 0.72856000 0.81856000 0.73764600 1.0
O O13 1 0.73163800 0.30030700 0.52444400 1.0
O O14 1 0.76083700 0.42618100 0.14592000 1.0
| [
[
0.33181723128597884,
1.4956030389354174,
3.3220001955245433
],
[
0.5809305435005465,
3.030263835613762,
0.6054253968096881
],
[
2.7410806997592037,
2.217318824997229,
4.629689287444054
],
[
2.990194011973771,
3.7519796216755736,
1.9131144887291984
],
... | [
[
4.670245131286943,
0,
-0.28883141434856335
],
[
-1.348233888027193,
5.247582660610991,
-0.6165833413976944
],
[
0,
0,
6.14052944
]
] | [
3,
3,
3,
3,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.444558 | 0.6325 | 0.067335 | 2 | 2 | [
"Cu",
"Li",
"O",
"P"
] |
mp-1207056 | mp-1207056 | YSbPd | # generated using pymatgen
data_YSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67731054
_cell_length_b 4.67731054
_cell_length_c 4.67731054
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSbPd
_chemical_formula_sum 'Y1 Sb1 Pd1'
_cell_volume 72.35584449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61471600
_cell_length_b 6.61471600
_cell_length_c 6.61471600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSbPd
_chemical_formula_sum 'Y4 Sb4 Pd4'
_cell_volume 289.42337811
_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 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.50000000 0.00000000 1.0
Y Y2 1 0.50000000 0.00000000 0.00000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
2.7004464993524735,
1.9095040319236083,
4.677310539999999
],
[
0,
0,
0
],
[
1.350223249676237,
0.9547520159618046,
2.33865527
]
] | [
[
4.050669749028711,
0,
2.3386552699999994
],
[
1.3502232496762363,
3.8190080638472166,
2.3386552699999994
],
[
0,
0,
4.67731054
]
] | [
39,
51,
46
] | [
1,
1,
1
] | -1.191053 | 0.4744 | 0 | 216 | 216 | [
"Pd",
"Sb",
"Y"
] |
mp-20166 | mp-20166 | Np(SiAu)2 | # generated using pymatgen
data_Np(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01827904
_cell_length_b 6.01827904
_cell_length_c 6.01827904
_cell_angle_alpha 139.13660852
_cell_angle_beta 139.13660852
_cell_angle_gamma 59.16661275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(SiAu)2
_chemical_formula_sum 'Np1 Si2 Au2'
_cell_volume 92.40424166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.60852300 0.60852300 0.00000000 1
Si Si2 1 0.39147700 0.39147700 0.00000000 1
Au Au3 1 0.25000000 0.75000000 0.50000000 1
Au Au4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Np(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20184800
_cell_length_b 4.20184800
_cell_length_c 10.46745801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(SiAu)2
_chemical_formula_sum 'Np2 Si4 Au4'
_cell_volume 184.80848366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.89147700 1.0
Si Si3 1 0.00000000 0.00000000 0.60852300 1.0
Si Si4 1 0.00000000 0.00000000 0.39147700 1.0
Si Si5 1 0.50000000 0.50000000 0.10852300 1.0
Au Au6 1 0.00000000 0.50000000 0.75000000 1.0
Au Au7 1 0.50000000 0.00000000 0.75000000 1.0
Au Au8 1 0.50000000 0.00000000 0.25000000 1.0
Au Au9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0635467424354537,
2.372877941996637,
-0.4789503421962576
],
[
1.3275276170143182,
1.5265275726620315,
3.563578994762919
],
[
0.5745529609129721,
2.924554135994001,
1.5423143263435615
],
[
2.8165213985368,
0.9748513786646671,
... | [
[
3.937505617348713,
0,
-1.4668251938371315
],
[
-0.5464312578989419,
3.899405514658669,
-1.466825193596208
],
[
0,
0,
6.01827904
]
] | [
93,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.215282 | 0 | 0 | 139 | 139 | [
"Au",
"Np",
"Si"
] |
mp-1523074 | mp-1523074 | CaEuZr2O6 | # generated using pymatgen
data_CaEuZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20995672
_cell_length_b 5.76585532
_cell_length_c 5.76585532
_cell_angle_alpha 90.25094967
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuZr2O6
_chemical_formula_sum 'Ca1 Eu1 Zr2 O6'
_cell_volume 139.95903740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 -0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Zr Zr2 1 0.00000000 0.00000000 0.50000000 1
Zr Zr3 1 0.00000000 0.50000000 -0.00000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 -0.00000000 1
O O6 1 -0.00000000 0.32025689 0.67974311 1
O O7 1 -0.00000000 0.67974311 0.32025689 1
O O8 1 -0.00000000 0.82322373 0.82322373 1
O O9 1 0.00000000 0.17677627 0.17677627 1
| # generated using pymatgen
data_CaEuZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13627408
_cell_length_b 8.17198840
_cell_length_c 4.20995672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuZr2O6
_chemical_formula_sum 'Ca2 Eu2 Zr4 O12'
_cell_volume 279.91807473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr4 1 0.25000000 0.75000000 0.00000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.00000000 1.0
Zr Zr6 1 0.75000000 0.25000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.00000000 1.0
O O8 1 0.25000000 0.75000000 0.50000000 1.0
O O9 1 0.25000000 0.25000000 0.50000000 1.0
O O10 1 0.50000000 0.82025689 0.00000000 1.0
O O11 1 0.50000000 0.17974311 0.00000000 1.0
O O12 1 0.82322373 0.00000000 0.00000000 1.0
O O13 1 0.17677627 0.00000000 0.00000000 1.0
O O14 1 0.75000000 0.25000000 0.50000000 1.0
O O15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.00000000 0.32025689 0.00000000 1.0
O O17 1 0.00000000 0.67974311 0.00000000 1.0
O O18 1 0.32322373 0.50000000 0.00000000 1.0
O O19 1 0.67677627 0.50000000 0.00000000 1.0
| [
[
2.10497836,
0,
1.2889275054242225e-16
],
[
2.10497836,
2.8829000077134888,
2.870300771284166
],
[
0,
0,
2.88292766
],
[
-1.765267133354102e-16,
2.8829000077134888,
-0.012626888715833971
],
[
2.10497836,
0,
2.88292766
],
[
2.104978... | [
[
4.20995672,
0,
2.577855010848445e-16
],
[
-3.530534266708204e-16,
5.7658000154269775,
-0.025253777431667943
],
[
0,
0,
5.76585532
]
] | [
20,
63,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.589384 | 0 | 0.065405 | 65 | 65 | [
"Ca",
"Eu",
"O",
"Zr"
] |
mp-6080 | mp-6080 | BaNd2CoS5 | # generated using pymatgen
data_BaNd2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75493613
_cell_length_b 8.75493613
_cell_length_c 8.75493613
_cell_angle_alpha 126.52591439
_cell_angle_beta 126.52591439
_cell_angle_gamma 79.02547010
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2CoS5
_chemical_formula_sum 'Ba2 Nd4 Co2 S10'
_cell_volume 419.15109385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.00000000 1
Ba Ba1 1 0.75000000 0.75000000 0.00000000 1
Nd Nd2 1 0.33696000 0.16304000 0.50000000 1
Nd Nd3 1 0.16304000 0.66304000 0.82607900 1
Nd Nd4 1 0.83696000 0.33696000 0.17392100 1
Nd Nd5 1 0.66304000 0.83696000 0.50000000 1
Co Co6 1 0.75000000 0.25000000 0.50000000 1
Co Co7 1 0.25000000 0.75000000 0.50000000 1
S S8 1 0.49000800 0.99000800 0.20913600 1
S S9 1 0.21912800 0.71912800 0.20913600 1
S S10 1 0.50999200 0.00999200 0.79086400 1
S S11 1 0.00999200 0.21912800 0.50000000 1
S S12 1 0.71912800 0.50999200 0.50000000 1
S S13 1 0.99000800 0.78087200 0.50000000 1
S S14 1 0.28087200 0.49000800 0.50000000 1
S S15 1 0.78087200 0.28087200 0.79086400 1
S S16 1 0.50000000 0.50000000 0.00000000 1
S S17 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BaNd2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87763000
_cell_length_b 7.87763000
_cell_length_c 13.50857201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2CoS5
_chemical_formula_sum 'Ba4 Nd8 Co4 S20'
_cell_volume 838.30218866
_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 0.00000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1.0
Nd Nd4 1 0.33696000 0.16304000 0.50000000 1.0
Nd Nd5 1 0.16304000 0.66304000 0.50000000 1.0
Nd Nd6 1 0.33696000 0.83696000 0.00000000 1.0
Nd Nd7 1 0.66304000 0.83696000 0.50000000 1.0
Nd Nd8 1 0.83696000 0.66304000 0.00000000 1.0
Nd Nd9 1 0.66304000 0.16304000 0.00000000 1.0
Nd Nd10 1 0.83696000 0.33696000 0.50000000 1.0
Nd Nd11 1 0.16304000 0.33696000 0.00000000 1.0
Co Co12 1 0.50000000 0.00000000 0.25000000 1.0
Co Co13 1 0.00000000 0.50000000 0.25000000 1.0
Co Co14 1 0.00000000 0.50000000 0.75000000 1.0
Co Co15 1 0.50000000 0.00000000 0.75000000 1.0
S S16 1 0.35456800 0.85456800 0.36456000 1.0
S S17 1 0.85456800 0.35456800 0.13544000 1.0
S S18 1 0.14543200 0.64543200 0.13544000 1.0
S S19 1 0.64543200 0.85456800 0.13544000 1.0
S S20 1 0.35456800 0.14543200 0.13544000 1.0
S S21 1 0.85456800 0.64543200 0.36456000 1.0
S S22 1 0.14543200 0.35456800 0.36456000 1.0
S S23 1 0.64543200 0.14543200 0.36456000 1.0
S S24 1 0.50000000 0.50000000 0.50000000 1.0
S S25 1 0.00000000 0.00000000 0.50000000 1.0
S S26 1 0.85456800 0.35456800 0.86456000 1.0
S S27 1 0.35456800 0.85456800 0.63544000 1.0
S S28 1 0.64543200 0.14543200 0.63544000 1.0
S S29 1 0.14543200 0.35456800 0.63544000 1.0
S S30 1 0.85456800 0.64543200 0.63544000 1.0
S S31 1 0.35456800 0.14543200 0.86456000 1.0
S S32 1 0.64543200 0.85456800 0.86456000 1.0
S S33 1 0.14543200 0.64543200 0.86456000 1.0
S S34 1 0.00000000 0.00000000 0.00000000 1.0
S S35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.3124954546435779,
1.7012625570686284,
2.6054090359258955
],
[
3.9374863639307334,
5.103787671205884,
-0.938709022222314
],
[
0.876345091251693,
5.695554839056635,
4.594425059402968
],
[
0.5454423842753475,
2.293036529969608,
-1.772053818178008
],
[... | [
[
7.035359383244525,
0,
-3.5441180585968364
],
[
-1.7853775646702132,
6.805050228274512,
-3.5441180576995825
],
[
0,
0,
8.75493613
]
] | [
56,
56,
60,
60,
60,
60,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.936528 | 0 | 0.071442 | 140 | 140 | [
"Ba",
"Co",
"Nd",
"S"
] |
mp-20711 | mp-20711 | Fe3Ge | # generated using pymatgen
data_Fe3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06453180
_cell_length_b 4.06453180
_cell_length_c 4.06453180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ge
_chemical_formula_sum 'Fe3 Ge1'
_cell_volume 47.48064174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Fe3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74811600
_cell_length_b 5.74811600
_cell_length_c 5.74811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ge
_chemical_formula_sum 'Fe12 Ge4'
_cell_volume 189.92256660
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe2 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.3466585288597948,
1.6593381588860083,
4.0645318
],
[
3.5199877932896912,
2.4890072383290125,
6.0967977
],
[
1.1733292644298972,
0.8296690794430045,
2.032265899999999
],
[
0,
0,
0
]
] | [
[
3.5199877932896917,
0,
2.0322658999999996
],
[
1.1733292644298965,
3.3186763177720167,
2.0322658999999996
],
[
0,
0,
4.0645318
]
] | [
26,
26,
26,
32
] | [
1,
1,
1
] | -0.104898 | 0 | 0 | 225 | 225 | [
"Fe",
"Ge"
] |
mp-1210860 | mp-1210860 | LiFeWClO4 | # generated using pymatgen
data_LiFeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11879570
_cell_length_b 7.02806403
_cell_length_c 7.23919892
_cell_angle_alpha 89.98981925
_cell_angle_beta 91.87469362
_cell_angle_gamma 89.99483861
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeWClO4
_chemical_formula_sum 'Li2 Fe2 W2 Cl2 O8'
_cell_volume 260.29240416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997800 0.00014200 0.99991400 1
Li Li1 1 0.00004600 0.49994700 0.99999900 1
Fe Fe2 1 0.31506000 0.75001100 0.25253300 1
Fe Fe3 1 0.68426700 0.25003400 0.74758300 1
W W4 1 0.50099800 0.24996600 0.23707300 1
W W5 1 0.49914600 0.74997300 0.76282500 1
Cl Cl6 1 0.19034000 0.25001600 0.77590400 1
Cl Cl7 1 0.81014200 0.75001100 0.22426900 1
O O8 1 0.75396400 0.25003700 0.06423200 1
O O9 1 0.24637400 0.75002600 0.93573600 1
O O10 1 0.65693900 0.24988900 0.46169300 1
O O11 1 0.34256600 0.74998900 0.53840900 1
O O12 1 0.29465000 0.03917800 0.20812700 1
O O13 1 0.70535700 0.96085200 0.79168900 1
O O14 1 0.70541000 0.53908000 0.79187000 1
O O15 1 0.29476300 0.46085100 0.20814500 1
| # generated using pymatgen
data_LiFeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11879570
_cell_length_b 7.02806403
_cell_length_c 7.23919892
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.87469362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeWClO4
_chemical_formula_sum 'Li2 Fe2 W2 Cl2 O8'
_cell_volume 260.29240938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.68495200 0.25000000 0.24742350 1.0
Fe Fe3 1 0.31504800 0.75000000 0.75257650 1.0
W W4 1 0.49901400 0.75000000 0.26288350 1.0
W W5 1 0.50098600 0.25000000 0.73711650 1.0
Cl Cl6 1 0.80967200 0.75000000 0.72405250 1.0
Cl Cl7 1 0.19032800 0.25000000 0.27594750 1.0
O O8 1 0.24604800 0.75000000 0.43572450 1.0
O O9 1 0.75395200 0.25000000 0.56427550 1.0
O O10 1 0.34307300 0.75000000 0.03826350 1.0
O O11 1 0.65692700 0.25000000 0.96173650 1.0
O O12 1 0.70536200 0.96082200 0.29182950 1.0
O O13 1 0.29463800 0.03917800 0.70817050 1.0
O O14 1 0.29463800 0.46082200 0.70817050 1.0
O O15 1 0.70536200 0.53917800 0.29182950 1.0
| [
[
5.115943470711599,
0.0009979850719116854,
7.071125267062056
],
[
0.0005724651739363422,
3.513659455965009,
7.239808311626571
],
[
1.6123703316631275,
5.2711252237292605,
1.776314880115191
],
[
3.500916845910622,
1.75725492584765,
5.2976303970416625
],
... | [
[
5.116055928187914,
0,
-0.1674549431691554
],
[
0.0006743246808955713,
7.028063886702009,
0.001248799878541925
],
[
0,
0,
7.23919892
]
] | [
3,
3,
26,
26,
74,
74,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.01433 | 3.6931 | 0.036925 | 11 | 11 | [
"Cl",
"Fe",
"Li",
"O",
"W"
] |
mp-1221936 | mp-1221936 | MgMnTe2 | # generated using pymatgen
data_MgMnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55275700
_cell_length_b 4.55275700
_cell_length_c 6.41151400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnTe2
_chemical_formula_sum 'Mg1 Mn1 Te2'
_cell_volume 132.89527387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.00000000 0.50000000 0.25904600 1
Te Te3 1 0.50000000 0.00000000 0.74095400 1
| # generated using pymatgen
data_MgMnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55275700
_cell_length_b 4.55275700
_cell_length_c 6.41151400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnTe2
_chemical_formula_sum 'Mg1 Mn1 Te2'
_cell_volume 132.89527387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.50000000 0.25904600 1.0
Te Te3 1 0.50000000 0.00000000 0.74095400 1.0
| [
[
0,
0,
0
],
[
2.2763785,
2.2763785,
3.2057570000000006
],
[
-1.3938798218364264e-16,
2.2763785,
1.6608770556440002
],
[
2.2763785,
0,
4.750636944356001
]
] | [
[
4.552757,
0,
2.787759643672853e-16
],
[
-2.787759643672853e-16,
4.552757,
2.787759643672853e-16
],
[
0,
0,
6.411514
]
] | [
12,
25,
52,
52
] | [
1,
1,
1
] | -0.691897 | 0.9141 | 0.003118 | 115 | 115 | [
"Mg",
"Mn",
"Te"
] |
mp-1225640 | mp-1225640 | DyGa3Ni | # generated using pymatgen
data_DyGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15603700
_cell_length_b 4.15603700
_cell_length_c 5.88523442
_cell_angle_alpha 69.32355335
_cell_angle_beta 69.32355335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3Ni
_chemical_formula_sum 'Dy1 Ga3 Ni1'
_cell_volume 88.07296762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00981900 0.00981900 0.98036200 1
Ga Ga1 1 0.59611200 0.59611200 0.80777600 1
Ga Ga2 1 0.76108300 0.26108300 0.47783300 1
Ga Ga3 1 0.26108300 0.76108300 0.47783300 1
Ni Ni4 1 0.37190200 0.37190200 0.25619600 1
| # generated using pymatgen
data_DyGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15603700
_cell_length_b 4.15603700
_cell_length_c 10.19797200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3Ni
_chemical_formula_sum 'Dy2 Ga6 Ni2'
_cell_volume 176.14593530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.49018100 1.0
Dy Dy1 1 0.00000000 0.00000000 0.99018100 1.0
Ga Ga2 1 0.00000000 0.00000000 0.40388800 1.0
Ga Ga3 1 0.00000000 0.50000000 0.23891650 1.0
Ga Ga4 1 0.50000000 0.00000000 0.23891650 1.0
Ga Ga5 1 0.50000000 0.50000000 0.90388800 1.0
Ga Ga6 1 0.50000000 0.00000000 0.73891650 1.0
Ga Ga7 1 0.00000000 0.50000000 0.73891650 1.0
Ni Ni8 1 0.50000000 0.50000000 0.12809800 1.0
Ni Ni9 1 0.00000000 0.00000000 0.62809800 1.0
| [
[
0.03274172569976766,
0.03779040280471086,
0.0867563265722283
],
[
1.9877518678419295,
2.2942573171119003,
-0.6182529742753938
],
[
2.8147596671202213,
1.0048344562445373,
1.5730897898656429
],
[
0.593679880266434,
2.929185347613861,
1.5730901432566182
... | [
[
3.8883435458805558,
0,
-1.4674563075533213
],
[
-0.5538160278270192,
3.8487017827386474,
-1.4674556007713704
],
[
0,
0,
5.885234066609034
]
] | [
66,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.574105 | 0 | 0.007752 | 107 | 107 | [
"Dy",
"Ga",
"Ni"
] |
mp-1217359 | mp-1217359 | ThU(CuSi)4 | # generated using pymatgen
data_ThU(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04658400
_cell_length_b 4.04658400
_cell_length_c 9.92383200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThU(CuSi)4
_chemical_formula_sum 'Th1 U1 Cu4 Si4'
_cell_volume 162.50118172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.25161300 1
Cu Cu3 1 0.50000000 0.00000000 0.74838700 1
Cu Cu4 1 0.50000000 0.00000000 0.25161300 1
Cu Cu5 1 0.00000000 0.50000000 0.74838700 1
Si Si6 1 0.50000000 0.50000000 0.12208100 1
Si Si7 1 0.00000000 0.00000000 0.61731100 1
Si Si8 1 0.00000000 0.00000000 0.38268900 1
Si Si9 1 0.50000000 0.50000000 0.87791900 1
| # generated using pymatgen
data_ThU(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04658400
_cell_length_b 4.04658400
_cell_length_c 9.92383200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThU(CuSi)4
_chemical_formula_sum 'Th1 U1 Cu4 Si4'
_cell_volume 162.50118172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.25161300 1.0
Cu Cu3 1 0.50000000 0.00000000 0.74838700 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25161300 1.0
Cu Cu5 1 0.00000000 0.50000000 0.74838700 1.0
Si Si6 1 0.50000000 0.50000000 0.12208100 1.0
Si Si7 1 0.00000000 0.00000000 0.61731100 1.0
Si Si8 1 0.00000000 0.00000000 0.38268900 1.0
Si Si9 1 0.50000000 0.50000000 0.87791900 1.0
| [
[
0,
0,
0
],
[
2.023292,
2.023292,
4.961916
],
[
-1.2389090357702234e-16,
2.023292,
2.496965141016
],
[
2.023292,
0,
7.426866858984001
],
[
2.023292,
0,
2.496965141016
],
[
-1.2389090357702234e-16,
2.023292,
7.42686685898400... | [
[
4.046584,
0,
2.477818071540447e-16
],
[
-2.477818071540447e-16,
4.046584,
2.477818071540447e-16
],
[
0,
0,
9.923832
]
] | [
90,
92,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.381171 | 0 | 0.010982 | 123 | 123 | [
"Cu",
"Si",
"Th",
"U"
] |
mp-1219535 | mp-1219535 | ReIr3 | # generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13682325
_cell_length_b 9.13682325
_cell_length_c 9.13682315
_cell_angle_alpha 17.26966713
_cell_angle_beta 17.26966713
_cell_angle_gamma 17.26966560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReIr3
_chemical_formula_sum 'Re1 Ir3'
_cell_volume 58.65730944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 0.25122400 0.25122400 0.25122400 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.74877600 0.74877600 0.74877600 1
| # generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74354011
_cell_length_b 2.74354011
_cell_length_c 26.99542200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReIr3
_chemical_formula_sum 'Re3 Ir9'
_cell_volume 175.97192341
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.66666667 0.33333333 0.33333333 1.0
Re Re2 1 0.33333333 0.66666667 0.66666667 1.0
Ir Ir3 1 0.33333333 0.66666667 0.91789067 1.0
Ir Ir4 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir5 1 0.00000000 0.00000000 0.74877600 1.0
Ir Ir6 1 0.00000000 0.00000000 0.25122400 1.0
Ir Ir7 1 0.33333333 0.66666667 0.16666667 1.0
Ir Ir8 1 0.66666667 0.33333333 0.08210933 1.0
Ir Ir9 1 0.66666667 0.33333333 0.58455733 1.0
Ir Ir10 1 1.00000000 1.00000000 0.50000000 1.0
Ir Ir11 1 0.33333333 0.66666667 0.41544267 1.0
| [
[
0,
0,
0
],
[
1.0142890744638389,
0.5946034505770239,
2.457616350008813
],
[
2.018694620067826,
1.183412911539152,
4.980316841048654
],
[
3.023100165671813,
1.7722223725012802,
7.503017332088489
]
] | [
[
2.712442998487995,
0,
0.41190526604865424
],
[
1.324946241647657,
2.3668258230783046,
0.41190526604865424
],
[
0,
0,
9.13682315
]
] | [
75,
77,
77,
77
] | [
1,
1,
1
] | -0.100509 | 0 | 0.051766 | 166 | 166 | [
"Ir",
"Re"
] |
mp-29194 | mp-29194 | Cs2Au2Se3 | # generated using pymatgen
data_Cs2Au2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46196534
_cell_length_b 8.46196534
_cell_length_c 7.61735980
_cell_angle_alpha 88.95868352
_cell_angle_beta 88.95868352
_cell_angle_gamma 107.49206972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Au2Se3
_chemical_formula_sum 'Cs4 Au4 Se6'
_cell_volume 519.97232735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86560900 0.65578600 0.63295800 1
Cs Cs1 1 0.65578600 0.86560900 0.13295800 1
Cs Cs2 1 0.13439100 0.34421400 0.36704200 1
Cs Cs3 1 0.34421400 0.13439100 0.86704200 1
Au Au4 1 0.35362100 0.77663600 0.54143000 1
Au Au5 1 0.77663600 0.35362100 0.04143000 1
Au Au6 1 0.64637900 0.22336400 0.45857000 1
Au Au7 1 0.22336400 0.64637900 0.95857000 1
Se Se8 1 0.94920500 0.26679700 0.82410700 1
Se Se9 1 0.58278500 0.41721500 0.25000000 1
Se Se10 1 0.41721500 0.58278500 0.75000000 1
Se Se11 1 0.26679700 0.94920500 0.32410700 1
Se Se12 1 0.73320300 0.05079500 0.67589300 1
Se Se13 1 0.05079500 0.73320300 0.17589300 1
| # generated using pymatgen
data_Cs2Au2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00822800
_cell_length_b 13.64752000
_cell_length_c 7.61735980
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.76104828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Au2Se3
_chemical_formula_sum 'Cs8 Au8 Se12'
_cell_volume 1039.94465341
_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 0.23930250 0.89508850 0.63295800 1.0
Cs Cs1 1 0.23930250 0.10491150 0.13295800 1.0
Cs Cs2 1 0.76069750 0.10491150 0.36704200 1.0
Cs Cs3 1 0.76069750 0.89508850 0.86704200 1.0
Cs Cs4 1 0.73930250 0.39508850 0.63295800 1.0
Cs Cs5 1 0.73930250 0.60491150 0.13295800 1.0
Cs Cs6 1 0.26069750 0.60491150 0.36704200 1.0
Cs Cs7 1 0.26069750 0.39508850 0.86704200 1.0
Au Au8 1 0.43487150 0.21150750 0.54143000 1.0
Au Au9 1 0.43487150 0.78849250 0.04143000 1.0
Au Au10 1 0.56512850 0.78849250 0.45857000 1.0
Au Au11 1 0.56512850 0.21150750 0.95857000 1.0
Au Au12 1 0.93487150 0.71150750 0.54143000 1.0
Au Au13 1 0.93487150 0.28849250 0.04143000 1.0
Au Au14 1 0.06512850 0.28849250 0.45857000 1.0
Au Au15 1 0.06512850 0.71150750 0.95857000 1.0
Se Se16 1 0.39199900 0.65879600 0.82410700 1.0
Se Se17 1 0.50000000 0.91721500 0.25000000 1.0
Se Se18 1 0.50000000 0.08278500 0.75000000 1.0
Se Se19 1 0.39199900 0.34120400 0.32410700 1.0
Se Se20 1 0.60800100 0.65879600 0.67589300 1.0
Se Se21 1 0.60800100 0.34120400 0.17589300 1.0
Se Se22 1 0.89199900 0.15879600 0.82410700 1.0
Se Se23 1 0.00000000 0.41721500 0.25000000 1.0
Se Se24 1 0.00000000 0.58278500 0.75000000 1.0
Se Se25 1 0.89199900 0.84120400 0.32410700 1.0
Se Se26 1 0.10800100 0.15879600 0.67589300 1.0
Se Se27 1 0.10800100 0.84120400 0.17589300 1.0
| [
[
2.664246611242656,
5.291007651105168,
5.605986873528138
],
[
6.430324773822051,
6.983899994610272,
3.2275819899734843
],
[
4.751816414848057,
2.7771847944565975,
0.1741001154843107
],
[
0.9857382522686616,
1.0842924509514913,
2.5525049990389648
],
[
... | [
[
7.616101793925648,
0,
-0.13843333131355096
],
[
-0.20003876783493652,
8.068192445561765,
-2.5434450196740026
],
[
0,
0,
8.461965340000003
]
] | [
55,
55,
55,
55,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.878338 | 1.6041 | 0 | 15 | 15 | [
"Au",
"Cs",
"Se"
] |
mp-1221557 | mp-1221557 | MnZn(CrS2)4 | # generated using pymatgen
data_MnZn(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13487996
_cell_length_b 7.13487996
_cell_length_c 7.13487996
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(CrS2)4
_chemical_formula_sum 'Mn1 Zn1 Cr4 S8'
_cell_volume 256.82956358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.75000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.62420200 0.12526600 0.12526600 1
Cr Cr3 1 0.12526600 0.62420200 0.12526600 1
Cr Cr4 1 0.12526600 0.12526600 0.62420200 1
Cr Cr5 1 0.12526600 0.12526600 0.12526600 1
S S6 1 0.34295300 0.88568200 0.88568200 1
S S7 1 0.88568200 0.34295300 0.88568200 1
S S8 1 0.88568200 0.88568200 0.34295300 1
S S9 1 0.88568200 0.88568200 0.88568200 1
S S10 1 0.90621300 0.36459600 0.36459600 1
S S11 1 0.36459600 0.90621300 0.36459600 1
S S12 1 0.36459600 0.36459600 0.90621300 1
S S13 1 0.36459600 0.36459600 0.36459600 1
| # generated using pymatgen
data_MnZn(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09024401
_cell_length_b 10.09024401
_cell_length_c 10.09024401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(CrS2)4
_chemical_formula_sum 'Mn4 Zn4 Cr16 S32'
_cell_volume 1027.31825596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn1 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr8 1 0.87473400 0.12526600 0.12526600 1.0
Cr Cr9 1 0.87473400 0.37473400 0.37473400 1.0
Cr Cr10 1 0.62526600 0.12526600 0.37473400 1.0
Cr Cr11 1 0.62526600 0.37473400 0.12526600 1.0
Cr Cr12 1 0.87473400 0.62526600 0.62526600 1.0
Cr Cr13 1 0.87473400 0.87473400 0.87473400 1.0
Cr Cr14 1 0.62526600 0.62526600 0.87473400 1.0
Cr Cr15 1 0.62526600 0.87473400 0.62526600 1.0
Cr Cr16 1 0.37473400 0.12526600 0.62526600 1.0
Cr Cr17 1 0.37473400 0.37473400 0.87473400 1.0
Cr Cr18 1 0.12526600 0.12526600 0.87473400 1.0
Cr Cr19 1 0.12526600 0.37473400 0.62526600 1.0
Cr Cr20 1 0.37473400 0.62526600 0.12526600 1.0
Cr Cr21 1 0.37473400 0.87473400 0.37473400 1.0
Cr Cr22 1 0.12526600 0.62526600 0.37473400 1.0
Cr Cr23 1 0.12526600 0.87473400 0.12526600 1.0
S S24 1 0.61431767 0.88568233 0.38568233 1.0
S S25 1 0.61431767 0.61431767 0.11431767 1.0
S S26 1 0.88568233 0.88568233 0.11431767 1.0
S S27 1 0.88568233 0.61431767 0.38568233 1.0
S S28 1 0.63540433 0.86459567 0.86459567 1.0
S S29 1 0.63540433 0.13540433 0.13540433 1.0
S S30 1 0.86459567 0.86459567 0.63540433 1.0
S S31 1 0.86459567 0.13540433 0.36459567 1.0
S S32 1 0.61431767 0.38568233 0.88568233 1.0
S S33 1 0.61431767 0.11431767 0.61431767 1.0
S S34 1 0.88568233 0.38568233 0.61431767 1.0
S S35 1 0.88568233 0.11431767 0.88568233 1.0
S S36 1 0.63540433 0.36459567 0.36459567 1.0
S S37 1 0.63540433 0.63540433 0.63540433 1.0
S S38 1 0.86459567 0.36459567 0.13540433 1.0
S S39 1 0.86459567 0.63540433 0.86459567 1.0
S S40 1 0.11431767 0.88568233 0.88568233 1.0
S S41 1 0.11431767 0.61431767 0.61431767 1.0
S S42 1 0.38568233 0.88568233 0.61431767 1.0
S S43 1 0.38568233 0.61431767 0.88568233 1.0
S S44 1 0.13540433 0.86459567 0.36459567 1.0
S S45 1 0.13540433 0.13540433 0.63540433 1.0
S S46 1 0.36459567 0.86459567 0.13540433 1.0
S S47 1 0.36459567 0.13540433 0.86459567 1.0
S S48 1 0.11431767 0.38568233 0.38568233 1.0
S S49 1 0.11431767 0.11431767 0.11431767 1.0
S S50 1 0.38568233 0.38568233 0.11431767 1.0
S S51 1 0.38568233 0.11431767 0.38568233 1.0
S S52 1 0.13540433 0.36459567 0.86459567 1.0
S S53 1 0.13540433 0.63540433 0.13540433 1.0
S S54 1 0.36459567 0.36459567 0.63540433 1.0
S S55 1 0.36459567 0.63540433 0.36459567 1.0
| [
[
2.0596624327708337,
1.4564012731674394,
3.5674399800000023
],
[
4.1193248655416665,
2.912802546334876,
7.134879960000001
],
[
7.206627033869448,
5.095854845131382,
8.92239570613872
],
[
7.206627033869448,
5.095854845131382,
12.48224417386128
],
[
... | [
[
6.178987298312499,
0,
3.567439980000001
],
[
2.0596624327708333,
5.82560509266975,
3.5674399800000005
],
[
0,
0,
7.134879959999999
]
] | [
25,
30,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.016735 | 0.3405 | 0 | 216 | 216 | [
"Cr",
"Mn",
"S",
"Zn"
] |
mp-30746 | mp-30746 | YIr | # generated using pymatgen
data_YIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43820200
_cell_length_b 3.43820200
_cell_length_c 3.43820200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIr
_chemical_formula_sum 'Y1 Ir1'
_cell_volume 40.64378692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_YIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43820200
_cell_length_b 3.43820200
_cell_length_c 3.43820200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIr
_chemical_formula_sum 'Y1 Ir1'
_cell_volume 40.64378692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.719101,
1.719101,
1.7191010000000002
],
[
0,
0,
0
]
] | [
[
3.438202,
0,
2.1052915370610141e-16
],
[
-2.1052915370610141e-16,
3.438202,
2.1052915370610141e-16
],
[
0,
0,
3.438202
]
] | [
39,
77
] | [
1,
1,
1
] | -0.820322 | 0 | 0 | 221 | 221 | [
"Y",
"Ir"
] |
mp-22680 | mp-22680 | DyInCu2 | # generated using pymatgen
data_DyInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68553561
_cell_length_b 4.68553561
_cell_length_c 4.68553561
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu2
_chemical_formula_sum 'Dy1 In1 Cu2'
_cell_volume 72.73823011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_DyInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62634801
_cell_length_b 6.62634801
_cell_length_c 6.62634801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu2
_chemical_formula_sum 'Dy4 In4 Cu8'
_cell_volume 290.95292131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.7051952457310775,
1.9128619026900529,
4.685535609999999
],
[
0,
0,
0
],
[
1.3525976228655385,
0.9564309513450271,
2.3427678050000003
],
[
4.057792868596616,
2.8692928540350797,
7.028303414999998
]
] | [
[
4.057792868596616,
0,
2.3427678049999994
],
[
1.3525976228655376,
3.8257238053801066,
2.342767805
],
[
0,
0,
4.685535609999999
]
] | [
66,
49,
29,
29
] | [
1,
1,
1
] | -0.32514 | 0 | 0.019762 | 225 | 225 | [
"Cu",
"Dy",
"In"
] |
mp-22164 | mp-22164 | PrNiSn | # generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65122600
_cell_length_b 7.49757800
_cell_length_c 7.62014300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSn
_chemical_formula_sum 'Pr4 Ni4 Sn4'
_cell_volume 265.73671138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.80728100 0.47406900 1
Pr Pr1 1 0.75000000 0.19271900 0.52593100 1
Pr Pr2 1 0.75000000 0.30728100 0.02593100 1
Pr Pr3 1 0.25000000 0.69271900 0.97406900 1
Ni Ni4 1 0.75000000 0.57818400 0.32039000 1
Ni Ni5 1 0.75000000 0.92181600 0.82039000 1
Ni Ni6 1 0.25000000 0.07818400 0.17961000 1
Ni Ni7 1 0.25000000 0.42181600 0.67961000 1
Sn Sn8 1 0.75000000 0.59628300 0.68319600 1
Sn Sn9 1 0.75000000 0.90371700 0.18319600 1
Sn Sn10 1 0.25000000 0.09628300 0.81680400 1
Sn Sn11 1 0.25000000 0.40371700 0.31680400 1
| # generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65122600
_cell_length_b 7.49757800
_cell_length_c 7.62014300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSn
_chemical_formula_sum 'Pr4 Ni4 Sn4'
_cell_volume 265.73671138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.80728100 0.47406900 1.0
Pr Pr1 1 0.75000000 0.19271900 0.52593100 1.0
Pr Pr2 1 0.75000000 0.30728100 0.02593100 1.0
Pr Pr3 1 0.25000000 0.69271900 0.97406900 1.0
Ni Ni4 1 0.75000000 0.57818400 0.32039000 1.0
Ni Ni5 1 0.75000000 0.92181600 0.82039000 1.0
Ni Ni6 1 0.25000000 0.07818400 0.17961000 1.0
Ni Ni7 1 0.25000000 0.42181600 0.67961000 1.0
Sn Sn8 1 0.75000000 0.59628300 0.68319600 1.0
Sn Sn9 1 0.75000000 0.90371700 0.18319600 1.0
Sn Sn10 1 0.25000000 0.09628300 0.81680400 1.0
Sn Sn11 1 0.25000000 0.40371700 0.31680400 1.0
| [
[
1.1628064999999996,
6.052652265418,
3.6124735718670005
],
[
3.4884195,
1.444925734582,
4.007669428133
],
[
3.4884195,
2.3038632654180002,
0.19759792813300034
],
[
1.1628064999999999,
5.193714734582,
7.422545071867
],
[
3.4884194999999996,
4.3... | [
[
4.651226,
0,
2.848054516505474e-16
],
[
-4.590942449528807e-16,
7.497578,
4.590942449528807e-16
],
[
0,
0,
7.620143
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.609576 | 0 | 0 | 62 | 62 | [
"Ni",
"Pr",
"Sn"
] |
mp-1071230 | mp-1071230 | Zr2Sb3Pd | # generated using pymatgen
data_Zr2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96126000
_cell_length_b 3.96126000
_cell_length_c 8.73891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Sb3Pd
_chemical_formula_sum 'Zr2 Sb3 Pd1'
_cell_volume 137.12742210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.73919300 1
Zr Zr1 1 0.00000000 0.50000000 0.26080700 1
Sb Sb2 1 0.50000000 0.00000000 0.38377400 1
Sb Sb3 1 0.00000000 0.50000000 0.61622600 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Zr2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96126000
_cell_length_b 3.96126000
_cell_length_c 8.73891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Sb3Pd
_chemical_formula_sum 'Zr2 Sb3 Pd1'
_cell_volume 137.12742210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.73919300 1.0
Zr Zr1 1 0.00000000 0.50000000 0.26080700 1.0
Sb Sb2 1 0.50000000 0.00000000 0.38377400 1.0
Sb Sb3 1 0.00000000 0.50000000 0.61622600 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.98063,
0,
6.4597462739810005
],
[
-1.212786094897611e-16,
1.98063,
2.2791707260190006
],
[
1.98063,
0,
3.3537691327580004
],
[
-1.212786094897611e-16,
1.98063,
5.385147867242001
],
[
0,
0,
0
],
[
1.9806299999999997,
1.98063,... | [
[
3.96126,
0,
2.425572189795222e-16
],
[
-2.425572189795222e-16,
3.96126,
2.425572189795222e-16
],
[
0,
0,
8.738917
]
] | [
40,
40,
51,
51,
51,
46
] | [
1,
1,
1
] | -0.696681 | 0 | 0.033369 | 115 | 115 | [
"Pd",
"Sb",
"Zr"
] |
mp-19305 | mp-19305 | CaV2O5 | # generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61777200
_cell_length_b 5.06927905
_cell_length_c 11.55724712
_cell_angle_alpha 89.98337820
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99997286
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O5
_chemical_formula_sum 'Ca2 V4 O10'
_cell_volume 211.95407635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74999900 0.85157700 0.24997000 1
Ca Ca1 1 0.25000000 0.14841800 0.75003000 1
V V2 1 0.74999900 0.60582800 0.59753400 1
V V3 1 0.25000000 0.39417800 0.40246800 1
V V4 1 0.25000000 0.39413200 0.09759300 1
V V5 1 0.74999900 0.60587100 0.90240400 1
O O6 1 0.74999900 0.44477400 0.75000900 1
O O7 1 0.25000000 0.55522400 0.24999100 1
O O8 1 0.75000000 0.54101000 0.07421900 1
O O9 1 0.25000000 0.45899000 0.92578000 1
O O10 1 0.74999900 0.54114700 0.42576400 1
O O11 1 0.25000000 0.45885200 0.57423800 1
O O12 1 0.24999900 0.06783100 0.37300300 1
O O13 1 0.75000000 0.93216600 0.62699700 1
O O14 1 0.75000000 0.93243300 0.87303600 1
O O15 1 0.24999900 0.06756900 0.12696300 1
| # generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61777200
_cell_length_b 5.06927905
_cell_length_c 11.55724712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O5
_chemical_formula_sum 'Ca2 V4 O10'
_cell_volume 211.95408510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.14842050 0.00000000 1.0
Ca Ca1 1 0.00000000 0.85157950 0.50000000 1.0
V V2 1 0.50000000 0.39416950 0.34756400 1.0
V V3 1 0.00000000 0.60583050 0.15243600 1.0
V V4 1 0.00000000 0.60583050 0.84756400 1.0
V V5 1 0.50000000 0.39416950 0.65243600 1.0
O O6 1 0.50000000 0.55522350 0.50000000 1.0
O O7 1 0.00000000 0.44477650 0.00000000 1.0
O O8 1 0.50000000 0.45898750 0.82424900 1.0
O O9 1 0.00000000 0.54101250 0.67575100 1.0
O O10 1 0.50000000 0.45898750 0.17575100 1.0
O O11 1 0.00000000 0.54101250 0.32424900 1.0
O O12 1 0.00000000 0.93216650 0.12303300 1.0
O O13 1 0.50000000 0.06783350 0.37696700 1.0
O O14 1 0.50000000 0.06783350 0.62303300 1.0
O O15 1 0.00000000 0.93216650 0.87696700 1.0
| [
[
2.713327427058585,
4.3168812639048575,
2.890217412054635
],
[
0.9044433563854658,
0.7523722263826186,
8.66850032446799
],
[
2.713326836959191,
3.071111059069177,
6.906739045723475
],
[
0.9044439465112731,
1.998198193285503,
4.652001821470253
],
[
... | [
[
3.617772,
0,
2.2152464499224592e-16
],
[
0.0000024012280571116373,
5.06927883668166,
0.0014706238757449803
],
[
0,
0,
11.55724712
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.801475 | 0 | 0 | 59 | 59 | [
"Ca",
"O",
"V"
] |
mp-1220082 | mp-1220082 | NdNiRu | # generated using pymatgen
data_NdNiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36893583
_cell_length_b 5.36893583
_cell_length_c 5.36893583
_cell_angle_alpha 92.59885044
_cell_angle_beta 59.40490995
_cell_angle_gamma 122.43722852
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiRu
_chemical_formula_sum 'Nd2 Ni2 Ru2'
_cell_volume 106.76953974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.75157000 0.74843000 1
Nd Nd1 1 0.00000000 0.99843000 0.00157000 1
Ni Ni2 1 0.75000000 0.37500000 0.87500000 1
Ni Ni3 1 0.25000000 0.37500000 0.37500000 1
Ru Ru4 1 0.25000000 0.87500000 0.37500000 1
Ru Ru5 1 0.75000000 0.37500000 0.37500000 1
| # generated using pymatgen
data_NdNiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16995184
_cell_length_b 5.32057124
_cell_length_c 7.76305400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiRu
_chemical_formula_sum 'Nd4 Ni4 Ru4'
_cell_volume 213.53907988
_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 0.50000000 0.75000000 0.62343000 1.0
Nd Nd1 1 0.50000000 0.25000000 0.37657000 1.0
Nd Nd2 1 0.00000000 0.25000000 0.12343000 1.0
Nd Nd3 1 0.00000000 0.75000000 0.87657000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.041240919689288,
1.1040731575205516,
0.1673205820667805
],
[
3.0782171730331593,
4.381841088616466,
0.23463192849932424
],
[
0.7940929204180689,
2.7429571230685084,
1.4455619067954217
],
[
1.5182002596495068,
0.5485914246137017,
2.7637224879430704
],... | [
[
4.531272251886309,
0,
-2.489171303024739
],
[
-1.4482146784628749,
4.388731396909614,
-2.6363211622952973
],
[
0,
0,
5.368935829152346
]
] | [
60,
60,
28,
28,
44,
44
] | [
1,
1,
1
] | -0.253894 | 0 | 0 | 74 | 74 | [
"Nd",
"Ni",
"Ru"
] |
mvc-4994 | mvc-4994 | Ca2MoWO6 | # generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75698500
_cell_length_b 5.53560900
_cell_length_c 9.70903253
_cell_angle_alpha 55.41337961
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MoWO6
_chemical_formula_sum 'Ca4 Mo2 W2 O12'
_cell_volume 254.72888583
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44538200 0.26361200 0.75108200 1
Ca Ca1 1 0.94538200 0.73638800 0.74891800 1
Ca Ca2 1 0.55461800 0.73638800 0.24891800 1
Ca Ca3 1 0.05461800 0.26361200 0.25108200 1
Mo Mo4 1 0.50000000 0.00000000 0.50000000 1
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1
W W6 1 0.50000000 0.50000000 0.00000000 1
W W7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.21112100 0.37023800 0.94716000 1
O O9 1 0.71112100 0.62976200 0.55284000 1
O O10 1 0.78887900 0.62976200 0.05284000 1
O O11 1 0.28887900 0.37023800 0.44716000 1
O O12 1 0.30455600 0.73513600 0.05632600 1
O O13 1 0.80455600 0.26486400 0.44367400 1
O O14 1 0.69544400 0.26486400 0.94367400 1
O O15 1 0.19544400 0.73513600 0.55632600 1
O O16 1 0.04037800 0.15013900 0.74226200 1
O O17 1 0.54037800 0.84986100 0.75773800 1
O O18 1 0.45962200 0.15013900 0.24226200 1
O O19 1 0.95962200 0.84986100 0.25773800 1
| # generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53560900
_cell_length_b 5.75698500
_cell_length_c 9.70903253
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58662039
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MoWO6
_chemical_formula_sum 'Ca4 Mo2 W2 O12'
_cell_volume 254.72888572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73638800 0.55461800 0.75108200 1.0
Ca Ca1 1 0.26361200 0.05461800 0.74891800 1.0
Ca Ca2 1 0.26361200 0.44538200 0.24891800 1.0
Ca Ca3 1 0.73638800 0.94538200 0.25108200 1.0
Mo Mo4 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
W W6 1 0.50000000 0.50000000 0.00000000 1.0
W W7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.62976200 0.78887900 0.94716000 1.0
O O9 1 0.37023800 0.28887900 0.55284000 1.0
O O10 1 0.37023800 0.21112100 0.05284000 1.0
O O11 1 0.62976200 0.71112100 0.44716000 1.0
O O12 1 0.26486400 0.69544400 0.05632600 1.0
O O13 1 0.73513600 0.19544400 0.44367400 1.0
O O14 1 0.73513600 0.30455600 0.94367400 1.0
O O15 1 0.26486400 0.80455600 0.55632600 1.0
O O16 1 0.84986100 0.95962200 0.74226200 1.0
O O17 1 0.15013900 0.45962200 0.75773800 1.0
O O18 1 0.84986100 0.54037800 0.24226200 1.0
O O19 1 0.15013900 0.04037800 0.25773800 1.0
| [
[
0.08133986394026459,
2.56405749327,
1.9898937269522905
],
[
2.6864518857624984,
5.44254999327,
2.0150984023050458
],
[
5.4542436354652635,
3.1929275067300003,
6.020090531562381
],
[
2.8491316136430287,
0.3144350067300001,
5.994885856209627
],
[
2... | [
[
5.5355834994055275,
0,
0.016802440008984686
],
[
-3.525136626494663e-16,
5.756985,
3.525136626494663e-16
],
[
0,
0,
7.993181818505687
]
] | [
20,
20,
20,
20,
42,
42,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.661463 | 1.5935 | 0.00053 | 14 | 14 | [
"Ca",
"Mo",
"O",
"W"
] |
mp-5227 | mp-5227 | Dy(NiP)2 | # generated using pymatgen
data_Dy(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43082586
_cell_length_b 5.43082586
_cell_length_c 5.43082586
_cell_angle_alpha 138.24636500
_cell_angle_beta 138.24636500
_cell_angle_gamma 60.52588799
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(NiP)2
_chemical_formula_sum 'Dy1 Ni2 P2'
_cell_volume 70.27636582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.62285400 0.62285400 0.00000000 1
P P4 1 0.37714600 0.37714600 0.00000000 1
| # generated using pymatgen
data_Dy(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87065800
_cell_length_b 3.87065800
_cell_length_c 9.38144399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(NiP)2
_chemical_formula_sum 'Dy2 Ni4 P4'
_cell_volume 140.55273142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.50000000 0.50000000 0.87714600 1.0
P P7 1 0.00000000 0.00000000 0.62285400 1.0
P P8 1 0.00000000 0.00000000 0.37714600 1.0
P P9 1 0.50000000 0.50000000 0.12285400 1.0
| [
[
0,
0,
0
],
[
0.5095744152034566,
2.683557326153105,
1.3360653203110338
],
[
2.5808877487646997,
0.8945191087177015,
1.3360653203853037
],
[
1.924906720676222,
2.2286192197650205,
-0.3838669917152845
],
[
1.1655554432919344,
1.3494572151057849... | [
[
3.616544415545322,
0,
-1.3793476095775619
],
[
-0.526082251577165,
3.5780764348708063,
-1.3793476097261015
],
[
0,
0,
5.430825860000001
]
] | [
66,
28,
28,
15,
15
] | [
1,
1,
1
] | -1.014568 | 0 | 0 | 139 | 139 | [
"Dy",
"Ni",
"P"
] |
mp-1113456 | mp-1113456 | Rb2SbAuCl6 | # generated using pymatgen
data_Rb2SbAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60387843
_cell_length_b 7.60387843
_cell_length_c 7.60387843
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbAuCl6
_chemical_formula_sum 'Rb2 Sb1 Au1 Cl6'
_cell_volume 310.87836292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75189800 0.24810200 0.24810200 1
Cl Cl5 1 0.24810200 0.24810200 0.75189800 1
Cl Cl6 1 0.24810200 0.75189800 0.75189800 1
Cl Cl7 1 0.24810200 0.75189800 0.24810200 1
Cl Cl8 1 0.75189800 0.24810200 0.75189800 1
Cl Cl9 1 0.75189800 0.75189800 0.24810200 1
| # generated using pymatgen
data_Rb2SbAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75350800
_cell_length_b 10.75350800
_cell_length_c 10.75350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbAuCl6
_chemical_formula_sum 'Rb8 Sb4 Au4 Cl24'
_cell_volume 1243.51345248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24810200 0.00000000 1.0
Cl Cl17 1 0.74810200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75189800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74810200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25189800 1.0
Cl Cl21 1 0.75189800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74810200 0.50000000 1.0
Cl Cl23 1 0.74810200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25189800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24810200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75189800 1.0
Cl Cl27 1 0.75189800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24810200 0.50000000 1.0
Cl Cl29 1 0.24810200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75189800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24810200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75189800 1.0
Cl Cl33 1 0.25189800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74810200 0.00000000 1.0
Cl Cl35 1 0.24810200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25189800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74810200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25189800 1.0
Cl Cl39 1 0.25189800 0.50000000 0.00000000 1.0
| [
[
2.195050629222845,
1.552135184971273,
3.8019392150000018
],
[
6.585151887668533,
4.656405554913814,
11.405817644999999
],
[
0,
0,
0
],
[
4.390101258445688,
3.1042703699425434,
7.603878429999999
],
[
3.284243531645736,
4.668189365238115,
5... | [
[
6.585151887668534,
0,
3.801939214999999
],
[
2.195050629222844,
6.208540739885084,
3.8019392150000004
],
[
0,
0,
7.603878429999999
]
] | [
37,
37,
51,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.500799 | 0.3972 | 0.072394 | 225 | 225 | [
"Au",
"Cl",
"Rb",
"Sb"
] |
mp-1188064 | mp-1188064 | YbAg3 | # generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24129610
_cell_length_b 6.24129610
_cell_length_c 4.93193300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000102
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg3
_chemical_formula_sum 'Yb2 Ag6'
_cell_volume 166.37856286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333300 0.66666700 0.75000000 1
Yb Yb1 1 0.66666700 0.33333300 0.25000000 1
Ag Ag2 1 0.15873100 0.31746300 0.25000000 1
Ag Ag3 1 0.68253700 0.84126900 0.25000000 1
Ag Ag4 1 0.15873100 0.84126900 0.25000000 1
Ag Ag5 1 0.84126900 0.68253700 0.75000000 1
Ag Ag6 1 0.31746300 0.15873100 0.75000000 1
Ag Ag7 1 0.84126900 0.15873100 0.75000000 1
| # generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24129610
_cell_length_b 6.24129610
_cell_length_c 4.93193300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg3
_chemical_formula_sum 'Yb2 Ag6'
_cell_volume 166.37856476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.75000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.25000000 1.0
Ag Ag2 1 0.15873150 0.31746300 0.25000000 1.0
Ag Ag3 1 0.68253700 0.84126850 0.25000000 1.0
Ag Ag4 1 0.15873150 0.84126850 0.25000000 1.0
Ag Ag5 1 0.84126850 0.68253700 0.75000000 1.0
Ag Ag6 1 0.31746300 0.15873150 0.75000000 1.0
Ag Ag7 1 0.84126850 0.15873150 0.75000000 1.0
| [
[
1.2329832500000013,
3.6034139463905643,
6.414926637589216e-8
],
[
3.6989497500000006,
1.8017069731952822,
3.120648082074634
],
[
3.6989497500000015,
4.547160670899065,
-1.6346109708800658
],
[
3.69894975,
1.7159259024944822,
0.0000031511955786360094
],... | [
[
4.931933,
0,
3.0199379810296017e-16
],
[
2.069387676664162e-15,
5.405120919585846,
-3.1206479537761
],
[
0,
0,
6.2412961
]
] | [
70,
70,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.278108 | 0 | 0.029954 | 194 | 194 | [
"Ag",
"Yb"
] |
mp-5939 | mp-5939 | PrB2Ru3 | # generated using pymatgen
data_PrB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58616183
_cell_length_b 5.58616183
_cell_length_c 3.05243200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999793
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB2Ru3
_chemical_formula_sum 'Pr1 B2 Ru3'
_cell_volume 82.49044829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PrB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58616183
_cell_length_b 5.58616183
_cell_length_c 3.05243200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB2Ru3
_chemical_formula_sum 'Pr1 B2 Ru3'
_cell_volume 82.49044671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.0524320000000014,
3.2251721035601824,
-1.1652003277693164e-7
],
[
3.0524320000000005,
1.6125860517800912,
2.793080856739984
],
[
1.526216000000001,
2.418879077670136,
1.3965403701099761
],
[
1.526216000000001,
2.418879077670136... | [
[
3.052432,
0,
1.869075539207477e-16
],
[
1.8521689446514348e-15,
4.837758155340273,
-2.7930810897800487
],
[
0,
0,
5.58616183
]
] | [
59,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.387992 | 0 | 0.027036 | 191 | 191 | [
"B",
"Pr",
"Ru"
] |
mp-1077334 | mp-1077334 | ErMnNi4 | # generated using pymatgen
data_ErMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87361611
_cell_length_b 4.87361611
_cell_length_c 4.87361611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnNi4
_chemical_formula_sum 'Er1 Mn1 Ni4'
_cell_volume 81.85382031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62415900 0.62415900 0.12752200 1
Ni Ni3 1 0.62415900 0.12752200 0.62415900 1
Ni Ni4 1 0.12752200 0.62415900 0.62415900 1
Ni Ni5 1 0.62415900 0.62415900 0.62415900 1
| # generated using pymatgen
data_ErMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89233400
_cell_length_b 6.89233400
_cell_length_c 6.89233400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnNi4
_chemical_formula_sum 'Er4 Mn4 Ni16'
_cell_volume 327.41528134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.62415933 0.12415933 0.87584067 1.0
Ni Ni9 1 0.87584067 0.87584067 0.37584067 1.0
Ni Ni10 1 0.87584067 0.12415933 0.62415933 1.0
Ni Ni11 1 0.62415933 0.87584067 0.12415933 1.0
Ni Ni12 1 0.62415933 0.62415933 0.37584067 1.0
Ni Ni13 1 0.87584067 0.37584067 0.87584067 1.0
Ni Ni14 1 0.87584067 0.62415933 0.12415933 1.0
Ni Ni15 1 0.62415933 0.37584067 0.62415933 1.0
Ni Ni16 1 0.12415933 0.12415933 0.37584067 1.0
Ni Ni17 1 0.37584067 0.87584067 0.87584067 1.0
Ni Ni18 1 0.37584067 0.12415933 0.12415933 1.0
Ni Ni19 1 0.12415933 0.87584067 0.62415933 1.0
Ni Ni20 1 0.12415933 0.62415933 0.87584067 1.0
Ni Ni21 1 0.37584067 0.37584067 0.37584067 1.0
Ni Ni22 1 0.37584067 0.62415933 0.62415933 1.0
Ni Ni23 1 0.12415933 0.37584067 0.12415933 1.0
| [
[
0,
0,
0
],
[
4.220675359553095,
2.984468167926963,
7.310424165
],
[
2.8137807592518236,
3.4718437576221075,
4.87361611
],
[
2.115066243071033,
1.4955806676024503,
3.6634070679889645
],
[
2.115066243071033,
1.4955806676024503,
6.0838251520... | [
[
4.220675359553096,
0,
2.4368080549999998
],
[
1.4068917865176975,
3.9792908905692843,
2.436808055
],
[
0,
0,
4.8736161099999995
]
] | [
68,
25,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.300837 | 0 | 0.019208 | 216 | 216 | [
"Er",
"Mn",
"Ni"
] |
mp-1218040 | mp-1218040 | SrNdScO4 | # generated using pymatgen
data_SrNdScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80719348
_cell_length_b 6.80719348
_cell_length_c 5.87691600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.37408297
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdScO4
_chemical_formula_sum 'Sr2 Nd2 Sc2 O8'
_cell_volume 207.46485697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89561000 0.10439000 0.48662900 1
Sr Sr1 1 0.10439000 0.89561000 0.98662900 1
Nd Nd2 1 0.60827500 0.39172500 0.51422600 1
Nd Nd3 1 0.39172500 0.60827500 0.01422600 1
Sc Sc4 1 0.24632500 0.75367500 0.50479800 1
Sc Sc5 1 0.75367500 0.24632500 0.00479800 1
O O6 1 0.91648000 0.08352000 0.06556000 1
O O7 1 0.56905200 0.43094800 0.90739300 1
O O8 1 0.08352000 0.91648000 0.56556000 1
O O9 1 0.43094800 0.56905200 0.40739300 1
O O10 1 0.97001500 0.51694500 0.26069700 1
O O11 1 0.02998500 0.48305500 0.76069700 1
O O12 1 0.51694500 0.97001500 0.76069700 1
O O13 1 0.48305500 0.02998500 0.26069700 1
| # generated using pymatgen
data_SrNdScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71337800
_cell_length_b 12.35754199
_cell_length_c 5.87691600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdScO4
_chemical_formula_sum 'Sr4 Nd4 Sc4 O16'
_cell_volume 414.92971359
_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 0.50000000 0.60439000 0.48662900 1.0
Sr Sr1 1 0.00000000 0.89561000 0.98662900 1.0
Sr Sr2 1 0.00000000 0.10439000 0.48662900 1.0
Sr Sr3 1 0.50000000 0.39561000 0.98662900 1.0
Nd Nd4 1 0.50000000 0.89172500 0.51422600 1.0
Nd Nd5 1 0.00000000 0.60827500 0.01422600 1.0
Nd Nd6 1 0.00000000 0.39172500 0.51422600 1.0
Nd Nd7 1 0.50000000 0.10827500 0.01422600 1.0
Sc Sc8 1 0.00000000 0.75367500 0.50479800 1.0
Sc Sc9 1 0.50000000 0.74632500 0.00479800 1.0
Sc Sc10 1 0.50000000 0.25367500 0.50479800 1.0
Sc Sc11 1 0.00000000 0.24632500 0.00479800 1.0
O O12 1 0.50000000 0.58352000 0.06556000 1.0
O O13 1 0.50000000 0.93094800 0.90739300 1.0
O O14 1 0.00000000 0.91648000 0.56556000 1.0
O O15 1 0.00000000 0.56905200 0.40739300 1.0
O O16 1 0.74348000 0.77346500 0.26069700 1.0
O O17 1 0.75652000 0.72653500 0.76069700 1.0
O O18 1 0.24348000 0.72653500 0.76069700 1.0
O O19 1 0.25652000 0.77346500 0.26069700 1.0
O O20 1 0.00000000 0.08352000 0.06556000 1.0
O O21 1 0.00000000 0.43094800 0.90739300 1.0
O O22 1 0.50000000 0.41648000 0.56556000 1.0
O O23 1 0.50000000 0.06905200 0.40739300 1.0
O O24 1 0.24348000 0.27346500 0.26069700 1.0
O O25 1 0.25652000 0.22653500 0.76069700 1.0
O O26 1 0.74348000 0.22653500 0.76069700 1.0
O O27 1 0.75652000 0.27346500 0.26069700 1.0
| [
[
4.644574107136413,
2.859877756164,
3.2386182274389705
],
[
0.5413596219827511,
5.798335756164,
1.170913996203207
],
[
3.1544738390799596,
3.0220630070159995,
0.015660347382945625
],
[
2.0314598900392036,
0.08360500701600002,
4.393871876259231
],
[
... | [
[
5.185933729119162,
0,
-2.3976612563578237
],
[
2.250017664382297e-15,
5.876916,
3.598573184128933e-16
],
[
0,
0,
6.80719348
]
] | [
38,
38,
60,
60,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.618779 | 3.7449 | 0.043579 | 36 | 36 | [
"Nd",
"O",
"Sc",
"Sr"
] |
mp-1223115 | mp-1223115 | La4Sb2Pb | # generated using pymatgen
data_La4Sb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45724894
_cell_length_b 8.45724894
_cell_length_c 8.45724894
_cell_angle_alpha 109.57253196
_cell_angle_beta 109.57253196
_cell_angle_gamma 109.26878744
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sb2Pb
_chemical_formula_sum 'La8 Sb4 Pb2'
_cell_volume 465.65190913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98307000 0.37863500 0.25173300 1
La La1 1 0.12690200 0.73133700 0.74826700 1
La La2 1 0.62309800 0.87136500 0.10443500 1
La La3 1 0.76693000 0.51866300 0.89556500 1
La La4 1 0.12863500 0.23307000 0.75173300 1
La La5 1 0.48133700 0.37690200 0.24826700 1
La La6 1 0.62136500 0.87309800 0.60443500 1
La La7 1 0.26866300 0.01693000 0.39556500 1
Sb Sb8 1 0.37500000 0.50022600 0.62522600 1
Sb Sb9 1 0.87500000 0.74977400 0.37477400 1
Sb Sb10 1 0.49977400 0.12500000 0.87477400 1
Sb Sb11 1 0.25022600 0.62500000 0.12522600 1
Pb Pb12 1 0.75000000 0.25000000 0.50000000 1
Pb Pb13 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_La4Sb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75337600
_cell_length_b 9.75337600
_cell_length_c 9.78997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sb2Pb
_chemical_formula_sum 'La16 Sb8 Pb4'
_cell_volume 931.30381813
_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 0.17635100 0.92808400 0.69501400 1.0
La La1 1 0.32364900 0.57191600 0.19501400 1.0
La La2 1 0.82364900 0.42808400 0.55498600 1.0
La La3 1 0.67635100 0.07191600 0.05498600 1.0
La La4 1 0.57191600 0.82364900 0.44501400 1.0
La La5 1 0.92808400 0.67635100 0.94501400 1.0
La La6 1 0.57191600 0.67635100 0.80498600 1.0
La La7 1 0.92808400 0.82364900 0.30498600 1.0
La La8 1 0.67635100 0.42808400 0.19501400 1.0
La La9 1 0.82364900 0.07191600 0.69501400 1.0
La La10 1 0.32364900 0.92808400 0.05498600 1.0
La La11 1 0.17635100 0.57191600 0.55498600 1.0
La La12 1 0.07191600 0.32364900 0.94501400 1.0
La La13 1 0.42808400 0.17635100 0.44501400 1.0
La La14 1 0.07191600 0.17635100 0.30498600 1.0
La La15 1 0.42808400 0.32364900 0.80498600 1.0
Sb Sb16 1 0.62477400 0.75000000 0.12500000 1.0
Sb Sb17 1 0.87522600 0.75000000 0.62500000 1.0
Sb Sb18 1 0.75000000 0.12477400 0.37500000 1.0
Sb Sb19 1 0.75000000 0.37522600 0.87500000 1.0
Sb Sb20 1 0.12477400 0.25000000 0.62500000 1.0
Sb Sb21 1 0.37522600 0.25000000 0.12500000 1.0
Sb Sb22 1 0.25000000 0.62477400 0.87500000 1.0
Sb Sb23 1 0.25000000 0.87522600 0.37500000 1.0
Pb Pb24 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb25 1 0.00000000 0.50000000 0.25000000 1.0
Pb Pb26 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb27 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
5.455113095259294,
0.8768395980953406,
3.7109557860876405
],
[
-1.9255487965960427,
6.792601406593957,
-0.2546378176917072
],
[
4.069262739988694,
5.299164654357373,
-0.29125275023214336
],
[
-1.6597007267640218,
4.305345856598087,
5.334467469491892
],... | [
[
7.9685735567146105,
0,
-2.8331775623186664
],
[
-3.9992083206165194,
6.9095806062579035,
-2.7908938150827933
],
[
0,
0,
8.45724894
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51,
82,
82
] | [
1,
1,
1
] | -1.012388 | 0 | 0.007462 | 122 | 122 | [
"La",
"Pb",
"Sb"
] |
mp-557794 | mp-557794 | Yb3SiO | # generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57434700
_cell_length_b 6.58953300
_cell_length_c 9.30523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3SiO
_chemical_formula_sum 'Yb12 Si4 O4'
_cell_volume 403.12002496
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.76531900 0.23469100 0.01601100 1
Yb Yb1 1 0.23468100 0.76530900 0.51601100 1
Yb Yb2 1 0.99891400 0.53139400 0.25000000 1
Yb Yb3 1 0.26531900 0.26530900 0.01601100 1
Yb Yb4 1 0.23468100 0.76530900 0.98398900 1
Yb Yb5 1 0.26531900 0.26530900 0.48398900 1
Yb Yb6 1 0.00108600 0.46860600 0.75000000 1
Yb Yb7 1 0.49891400 0.96860600 0.25000000 1
Yb Yb8 1 0.50108600 0.03139400 0.75000000 1
Yb Yb9 1 0.76531900 0.23469100 0.48398900 1
Yb Yb10 1 0.73468100 0.73469100 0.51601100 1
Yb Yb11 1 0.73468100 0.73469100 0.98398900 1
Si Si12 1 0.50624800 0.49899300 0.25000000 1
Si Si13 1 0.99375200 0.99899300 0.75000000 1
Si Si14 1 0.49375200 0.50100700 0.75000000 1
Si Si15 1 0.00624800 0.00100700 0.25000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.00000000 1
O O18 1 0.50000000 0.00000000 0.50000000 1
O O19 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57434700
_cell_length_b 6.58953300
_cell_length_c 9.30523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3SiO
_chemical_formula_sum 'Yb12 Si4 O4'
_cell_volume 403.12002496
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.76531900 0.23469100 0.98398900 1.0
Yb Yb1 1 0.23468100 0.76530900 0.48398900 1.0
Yb Yb2 1 0.99891400 0.53139400 0.75000000 1.0
Yb Yb3 1 0.26531900 0.26530900 0.98398900 1.0
Yb Yb4 1 0.23468100 0.76530900 0.01601100 1.0
Yb Yb5 1 0.26531900 0.26530900 0.51601100 1.0
Yb Yb6 1 0.00108600 0.46860600 0.25000000 1.0
Yb Yb7 1 0.49891400 0.96860600 0.75000000 1.0
Yb Yb8 1 0.50108600 0.03139400 0.25000000 1.0
Yb Yb9 1 0.76531900 0.23469100 0.51601100 1.0
Yb Yb10 1 0.73468100 0.73469100 0.48398900 1.0
Yb Yb11 1 0.73468100 0.73469100 0.01601100 1.0
Si Si12 1 0.50624800 0.49899300 0.75000000 1.0
Si Si13 1 0.99375200 0.99899300 0.25000000 1.0
Si Si14 1 0.49375200 0.50100700 0.25000000 1.0
Si Si15 1 0.00624800 0.00100700 0.75000000 1.0
O O16 1 0.00000000 0.50000000 0.50000000 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.50000000 1.0
O O19 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
5.031472671693,
1.5465040893030002,
0.14898603753000042
],
[
1.5428743283069999,
5.043028910697,
4.80160103753
],
[
6.567207259158,
3.5016382990020003,
2.3263075000000004
],
[
1.7442991716930003,
1.7482624106970002,
0.14898603753000023
],
[
1.542... | [
[
6.574347,
0,
4.0256265050170025e-16
],
[
-4.034925248162928e-16,
6.589533,
4.034925248162928e-16
],
[
0,
0,
9.30523
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
14,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.753464 | 0 | 0.00146 | 62 | 62 | [
"O",
"Si",
"Yb"
] |
mp-1185802 | mp-1185802 | Mg5Ag | # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21204990
_cell_length_b 8.21204990
_cell_length_c 4.99559500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.72956356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ag
_chemical_formula_sum 'Mg5 Ag1'
_cell_volume 127.67480517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99895000 0.00105000 0.50000000 1
Mg Mg1 1 0.67074600 0.32925400 0.50000000 1
Mg Mg2 1 0.33171400 0.66828600 0.50000000 1
Mg Mg3 1 0.56138700 0.43861300 0.00000000 1
Mg Mg4 1 0.88121100 0.11878900 0.00000000 1
Ag Ag5 1 0.22266400 0.77733600 0.00000000 1
| # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17190600
_cell_length_b 16.11490200
_cell_length_c 4.99559500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ag
_chemical_formula_sum 'Mg10 Ag2'
_cell_volume 255.34961040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50105000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.82925400 0.50000000 1.0
Mg Mg2 1 0.00000000 0.66828600 0.50000000 1.0
Mg Mg3 1 0.50000000 0.93861300 0.00000000 1.0
Mg Mg4 1 0.50000000 0.61878900 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00105000 0.50000000 1.0
Mg Mg6 1 0.00000000 0.32925400 0.50000000 1.0
Mg Mg7 1 0.50000000 0.16828600 0.50000000 1.0
Mg Mg8 1 0.00000000 0.43861300 0.00000000 1.0
Mg Mg9 1 0.00000000 0.11878900 0.00000000 1.0
Ag Ag10 1 0.00000000 0.77733600 0.00000000 1.0
Ag Ag11 1 0.50000000 0.27733600 0.00000000 1.0
| [
[
3.108924341304399,
2.4977974999999994,
7.582873118979255
],
[
2.0874904311853046,
2.4977974999999994,
2.3934673283780556
],
[
1.0323577045412158,
2.4977974999999994,
5.244904243773646
],
[
1.7471442106129966,
4.995595,
0.6643347527410844
],
[
2.7... | [
[
3.1121921430546053,
0,
-0.6125746796443734
],
[
8.033529468111356e-16,
4.995595,
3.058919713293261e-16
],
[
0,
0,
8.2120499
]
] | [
12,
12,
12,
12,
12,
47
] | [
1,
1,
1
] | -0.085618 | 0 | 0.015263 | 38 | 38 | [
"Ag",
"Mg"
] |
mp-8582 | mp-8582 | Eu(PRh)2 | # generated using pymatgen
data_Eu(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74993022
_cell_length_b 5.74993022
_cell_length_c 5.74993022
_cell_angle_alpha 138.77932460
_cell_angle_beta 138.77932460
_cell_angle_gamma 59.71149870
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(PRh)2
_chemical_formula_sum 'Eu1 P2 Rh2'
_cell_volume 81.71825877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.61543500 0.61543500 0.00000000 1
P P2 1 0.38456500 0.38456500 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Eu(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04807200
_cell_length_b 4.04807200
_cell_length_c 9.97361601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(PRh)2
_chemical_formula_sum 'Eu2 P4 Rh4'
_cell_volume 163.43651790
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.88456500 1.0
P P3 1 0.00000000 0.00000000 0.61543500 1.0
P P4 1 0.00000000 0.00000000 0.38456500 1.0
P P5 1 0.50000000 0.50000000 0.11543500 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.002057544962447,
2.308428792917221,
-0.4264590282311352
],
[
1.2510196199086558,
1.442460891480353,
3.326461281634281
],
[
2.707758970995295,
0.9377224210993933,
1.450001126732005
],
[
0.545318193875808,
2.8131672632981797,
... | [
[
3.7889793595550385,
0,
-1.4249639832375625
],
[
-0.5359021946839355,
3.750889684397573,
-1.4249639833592933
],
[
0,
0,
5.74993022
]
] | [
63,
15,
15,
45,
45
] | [
1,
1,
1
] | -0.993852 | 0 | 0 | 139 | 139 | [
"Eu",
"P",
"Rh"
] |
mp-11507 | mp-11507 | Ni4Mo | # generated using pymatgen
data_Ni4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41871378
_cell_length_b 4.41871378
_cell_length_c 4.41871443
_cell_angle_alpha 99.31593881
_cell_angle_beta 99.31595582
_cell_angle_gamma 132.55074878
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4Mo
_chemical_formula_sum 'Ni4 Mo1'
_cell_volume 58.18610195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.59933800 0.80159000 0.40092700 1
Ni Ni1 1 0.40066200 0.19841000 0.59907300 1
Ni Ni2 1 0.19841000 0.59933800 0.79774800 1
Ni Ni3 1 0.80159000 0.40066200 0.20225200 1
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ni4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72090050
_cell_length_b 5.72090050
_cell_length_c 3.55566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4Mo
_chemical_formula_sum 'Ni8 Mo2'
_cell_volume 116.37220396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.90066250 0.69841050 0.50000000 1.0
Ni Ni1 1 0.09933750 0.30158950 0.50000000 1.0
Ni Ni2 1 0.80158950 0.40066250 0.00000000 1.0
Ni Ni3 1 0.19841050 0.59933750 0.00000000 1.0
Ni Ni4 1 0.40066250 0.19841050 0.00000000 1.0
Ni Ni5 1 0.59933750 0.80158950 0.00000000 1.0
Ni Ni6 1 0.30158950 0.90066250 0.50000000 1.0
Ni Ni7 1 0.69841050 0.09933750 0.50000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.9567703393527576,
1.6218651394481671,
4.384985160389565
],
[
2.925988129878535,
2.423422754478077,
2.1796124226106506
],
[
3.9077171746127415,
3.2271203268038735,
4.364498539061307
],
[
0.9750412946185509,
0.8181675671223705,
2.2000990439389083
],
... | [
[
3.25517212400222,
0,
1.4305896338707325
],
[
1.6275863452290722,
4.045287893926244,
0.7152941691294842
],
[
0,
0,
4.418713779999999
]
] | [
28,
28,
28,
28,
42
] | [
1,
1,
1
] | -0.08286 | 0 | 0 | 87 | 87 | [
"Ni",
"Mo"
] |
mp-1218145 | mp-1218145 | SrLaTaNiO6 | # generated using pymatgen
data_SrLaTaNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66175096
_cell_length_b 5.66175379
_cell_length_c 9.80646932
_cell_angle_alpha 73.22116748
_cell_angle_beta 90.00003718
_cell_angle_gamma 60.00000826
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTaNiO6
_chemical_formula_sum 'Sr2 La2 Ta2 Ni2 O12'
_cell_volume 256.66592057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500100 0.24999700 0.12500300 1
Sr Sr1 1 0.87499900 0.25000200 0.62499700 1
La La2 1 0.12499900 0.75000200 0.37499700 1
La La3 1 0.62500100 0.74999900 0.87500200 1
Ta Ta4 1 0.75000000 0.49999900 0.25000100 1
Ta Ta5 1 0.25000000 0.50000100 0.74999900 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.12051500 0.25299000 0.37350500 1
O O9 1 0.62051500 0.25298800 0.87350700 1
O O10 1 0.62649500 0.25299000 0.37350400 1
O O11 1 0.12649700 0.25298800 0.87350700 1
O O12 1 0.62649500 0.74701000 0.37350500 1
O O13 1 0.12649600 0.74700800 0.87350800 1
O O14 1 0.87350400 0.74701100 0.12649400 1
O O15 1 0.37350500 0.74701100 0.62649500 1
O O16 1 0.87350400 0.25299100 0.12649400 1
O O17 1 0.37350500 0.25299000 0.62649400 1
O O18 1 0.37948500 0.74701100 0.12649400 1
O O19 1 0.87948400 0.74701100 0.62649400 1
| # generated using pymatgen
data_SrLaTaNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00693066
_cell_length_b 8.00693066
_cell_length_c 8.00693066
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTaNiO6
_chemical_formula_sum 'Sr4 La4 Ta4 Ni4 O24'
_cell_volume 513.33184082
_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 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1.0
La La4 1 0.00000000 0.50000000 0.50000000 1.0
La La5 1 0.00000000 0.00000000 0.00000000 1.0
La La6 1 0.50000000 0.50000000 0.00000000 1.0
La La7 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta8 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta9 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta10 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta11 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni12 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.75000000 1.0
O O16 1 0.49701050 0.75000000 0.25000000 1.0
O O17 1 0.75000000 0.50298950 0.75000000 1.0
O O18 1 0.25000000 0.75000000 0.49701050 1.0
O O19 1 0.75000000 0.99701050 0.75000000 1.0
O O20 1 0.75000000 0.75000000 0.50298950 1.0
O O21 1 0.50298950 0.75000000 0.75000000 1.0
O O22 1 0.49701050 0.25000000 0.75000000 1.0
O O23 1 0.75000000 0.00298950 0.25000000 1.0
O O24 1 0.25000000 0.25000000 0.99701050 1.0
O O25 1 0.75000000 0.49701050 0.25000000 1.0
O O26 1 0.75000000 0.25000000 0.00298950 1.0
O O27 1 0.50298950 0.25000000 0.25000000 1.0
O O28 1 0.99701050 0.75000000 0.75000000 1.0
O O29 1 0.25000000 0.50298950 0.25000000 1.0
O O30 1 0.75000000 0.75000000 0.99701050 1.0
O O31 1 0.25000000 0.99701050 0.25000000 1.0
O O32 1 0.25000000 0.75000000 0.00298950 1.0
O O33 1 0.00298950 0.75000000 0.25000000 1.0
O O34 1 0.99701050 0.25000000 0.25000000 1.0
O O35 1 0.25000000 0.00298950 0.75000000 1.0
O O36 1 0.75000000 0.25000000 0.49701050 1.0
O O37 1 0.25000000 0.49701050 0.75000000 1.0
O O38 1 0.25000000 0.25000000 0.50298950 1.0
O O39 1 0.00298950 0.25000000 0.75000000 1.0
| [
[
2.956759636566479,
1.8106381495377422,
9.80641300439572
],
[
6.899092184722803,
4.224806254402988,
6.537640496125942
],
[
0.9855778395154349,
0.6035396120385499,
6.537655912900089
],
[
4.9279365056919335,
3.0177270303258883,
3.268786974493108
],
[
... | [
[
5.420722998602062,
0,
1.6343861694856634
],
[
2.463962795007762,
4.828355523152584,
1.6344094407217558
],
[
0,
0,
9.806448497718845
]
] | [
38,
38,
57,
57,
73,
73,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.085228 | 2.7431 | 0.060501 | 216 | 216 | [
"La",
"Ni",
"O",
"Sr",
"Ta"
] |
mp-9900 | mp-9900 | Ag2GeS3 | # generated using pymatgen
data_Ag2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95629564
_cell_length_b 6.95629564
_cell_length_c 6.54533000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.96569642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeS3
_chemical_formula_sum 'Ag4 Ge2 S6'
_cell_volume 277.10916881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99592000 0.30997000 0.49011700 1
Ag Ag1 1 0.00408000 0.69003000 0.99011700 1
Ag Ag2 1 0.30997000 0.99592000 0.49011700 1
Ag Ag3 1 0.69003000 0.00408000 0.99011700 1
Ge Ge4 1 0.33923400 0.33923400 0.95946800 1
Ge Ge5 1 0.66076600 0.66076600 0.45946800 1
S S6 1 0.64266500 0.64266500 0.82362800 1
S S7 1 0.35733500 0.35733500 0.32362800 1
S S8 1 0.96353200 0.65160700 0.37683600 1
S S9 1 0.65160700 0.96353200 0.37683600 1
S S10 1 0.34839300 0.03646800 0.87683600 1
S S11 1 0.03646800 0.34839300 0.87683600 1
| # generated using pymatgen
data_Ag2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06476201
_cell_length_b 11.98538001
_cell_length_c 6.54533000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeS3
_chemical_formula_sum 'Ag8 Ge4 S12'
_cell_volume 554.21833839
_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 0.65294500 0.34297500 0.49011700 1.0
Ag Ag1 1 0.34705500 0.65702500 0.99011700 1.0
Ag Ag2 1 0.65294500 0.65702500 0.49011700 1.0
Ag Ag3 1 0.34705500 0.34297500 0.99011700 1.0
Ag Ag4 1 0.15294500 0.84297500 0.49011700 1.0
Ag Ag5 1 0.84705500 0.15702500 0.99011700 1.0
Ag Ag6 1 0.15294500 0.15702500 0.49011700 1.0
Ag Ag7 1 0.84705500 0.84297500 0.99011700 1.0
Ge Ge8 1 0.33923400 0.00000000 0.95946800 1.0
Ge Ge9 1 0.66076600 0.00000000 0.45946800 1.0
Ge Ge10 1 0.83923400 0.50000000 0.95946800 1.0
Ge Ge11 1 0.16076600 0.50000000 0.45946800 1.0
S S12 1 0.64266500 0.00000000 0.82362800 1.0
S S13 1 0.35733500 0.00000000 0.32362800 1.0
S S14 1 0.80756950 0.15596250 0.37683600 1.0
S S15 1 0.80756950 0.84403750 0.37683600 1.0
S S16 1 0.19243050 0.15596250 0.87683600 1.0
S S17 1 0.19243050 0.84403750 0.87683600 1.0
S S18 1 0.14266500 0.50000000 0.82362800 1.0
S S19 1 0.85733500 0.50000000 0.32362800 1.0
S S20 1 0.30756950 0.65596250 0.37683600 1.0
S S21 1 0.30756950 0.34403750 0.37683600 1.0
S S22 1 0.69243050 0.65596250 0.87683600 1.0
S S23 1 0.69243050 0.34403750 0.87683600 1.0
| [
[
3.3373524963900003,
1.8865181200552765,
5.883675914245494
],
[
0.06468749638999957,
4.199613183152377,
-2.2962160955937083
],
[
3.33735249639,
6.0612998874905655,
-1.1988480116663134
],
[
0.06468749638999984,
0.02483141571708723,
4.7863078303180995
],
... | [
[
6.54533,
0,
4.0078587169315726e-16
],
[
-3.726680609831881e-16,
6.086131303207654,
-3.368835821348214
],
[
0,
0,
6.95629564
]
] | [
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.470928 | 0.468 | 0 | 36 | 36 | [
"Ag",
"Ge",
"S"
] |
mp-1708 | mp-1708 | YTe | # generated using pymatgen
data_YTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36911522
_cell_length_b 4.36911522
_cell_length_c 4.36911522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTe
_chemical_formula_sum 'Y1 Te1'
_cell_volume 58.97466679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17886200
_cell_length_b 6.17886200
_cell_length_c 6.17886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTe
_chemical_formula_sum 'Y4 Te4'
_cell_volume 235.89866712
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.5225098483874913,
1.783683819404644,
4.36911522
]
] | [
[
3.7837647725812364,
0,
2.1845576100000006
],
[
1.2612549241937445,
3.567367638809289,
2.18455761
],
[
0,
0,
4.369115219999999
]
] | [
39,
52
] | [
1,
1,
1
] | -1.51866 | 0 | 0.013238 | 225 | 225 | [
"Y",
"Te"
] |
mp-1104303 | mp-1104303 | La3Ir2 | # generated using pymatgen
data_La3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73028128
_cell_length_b 7.73028128
_cell_length_c 7.73028171
_cell_angle_alpha 71.00939512
_cell_angle_beta 71.00939512
_cell_angle_gamma 71.00939233
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ir2
_chemical_formula_sum 'La9 Ir6'
_cell_volume 400.38194556
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.79845900 0.79845900 0.79845900 1
La La2 1 0.20154100 0.20154100 0.20154100 1
La La3 1 0.16302700 0.39146700 0.66840100 1
La La4 1 0.66840100 0.16302700 0.39146700 1
La La5 1 0.39146700 0.66840100 0.16302700 1
La La6 1 0.83697300 0.60853300 0.33159900 1
La La7 1 0.33159900 0.83697300 0.60853300 1
La La8 1 0.60853300 0.33159900 0.83697300 1
Ir Ir9 1 0.95939100 0.16204400 0.58846700 1
Ir Ir10 1 0.58846700 0.95939100 0.16204400 1
Ir Ir11 1 0.16204400 0.58846700 0.95939100 1
Ir Ir12 1 0.04060900 0.83795600 0.41153300 1
Ir Ir13 1 0.41153300 0.04060900 0.83795600 1
Ir Ir14 1 0.83795600 0.41153300 0.04060900 1
| # generated using pymatgen
data_La3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97902627
_cell_length_b 8.97902627
_cell_length_c 17.20309607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ir2
_chemical_formula_sum 'La27 Ir18'
_cell_volume 1201.14581113
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.33333333 0.66666667 0.46512567 1.0
La La2 1 0.33333333 0.66666667 0.86820767 1.0
La La3 1 0.08872867 0.40589733 0.07429833 1.0
La La4 1 0.59410267 0.68283133 0.07429833 1.0
La La5 1 0.31716867 0.91127133 0.07429833 1.0
La La6 1 0.57793800 0.92743600 0.25903500 1.0
La La7 1 0.07256400 0.65050200 0.25903500 1.0
La La8 1 0.34949800 0.42206200 0.25903500 1.0
La La9 1 0.66666667 0.33333333 0.33333333 1.0
La La10 1 0.00000000 0.00000000 0.79845900 1.0
La La11 1 0.00000000 0.00000000 0.20154100 1.0
La La12 1 0.75539533 0.73923067 0.40763167 1.0
La La13 1 0.26076933 0.01616467 0.40763167 1.0
La La14 1 0.98383533 0.24460467 0.40763167 1.0
La La15 1 0.24460467 0.26076933 0.59236833 1.0
La La16 1 0.73923067 0.98383533 0.59236833 1.0
La La17 1 0.01616467 0.75539533 0.59236833 1.0
La La18 1 0.33333333 0.66666667 0.66666667 1.0
La La19 1 0.66666667 0.33333333 0.13179233 1.0
La La20 1 0.66666667 0.33333333 0.53487433 1.0
La La21 1 0.42206200 0.07256400 0.74096500 1.0
La La22 1 0.92743600 0.34949800 0.74096500 1.0
La La23 1 0.65050200 0.57793800 0.74096500 1.0
La La24 1 0.91127133 0.59410267 0.92570167 1.0
La La25 1 0.40589733 0.31716867 0.92570167 1.0
La La26 1 0.68283133 0.08872867 0.92570167 1.0
Ir Ir27 1 0.72275700 0.64816700 0.23663400 1.0
Ir Ir28 1 0.35183300 0.07459000 0.23663400 1.0
Ir Ir29 1 0.92541000 0.27724300 0.23663400 1.0
Ir Ir30 1 0.94390967 0.68516633 0.09669933 1.0
Ir Ir31 1 0.31483367 0.25874333 0.09669933 1.0
Ir Ir32 1 0.74125667 0.05609033 0.09669933 1.0
Ir Ir33 1 0.38942367 0.98150033 0.56996733 1.0
Ir Ir34 1 0.01849967 0.40792333 0.56996733 1.0
Ir Ir35 1 0.59207667 0.61057633 0.56996733 1.0
Ir Ir36 1 0.61057633 0.01849967 0.43003267 1.0
Ir Ir37 1 0.98150033 0.59207667 0.43003267 1.0
Ir Ir38 1 0.40792333 0.38942367 0.43003267 1.0
Ir Ir39 1 0.05609033 0.31483367 0.90330067 1.0
Ir Ir40 1 0.68516633 0.74125667 0.90330067 1.0
Ir Ir41 1 0.25874333 0.94390967 0.90330067 1.0
Ir Ir42 1 0.27724300 0.35183300 0.76336600 1.0
Ir Ir43 1 0.64816700 0.92541000 0.76336600 1.0
Ir Ir44 1 0.07459000 0.72275700 0.76336600 1.0
| [
[
0,
0,
0
],
[
1.8348619694900523,
1.4280805260950957,
2.571935527164481
],
[
7.269300307615115,
5.657725965363694,
10.189415895942883
],
[
5.950147351601262,
5.930628716575738,
6.199574413111775
],
[
6.712981124411711,
2.349646346761244,
7... | [
[
7.3095371298996685,
0,
2.515534856553682
],
[
1.7946251472054988,
7.08580649145879,
2.515534856553682
],
[
0,
0,
7.73028171
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.687904 | 0 | 0 | 148 | 148 | [
"Ir",
"La"
] |
mp-546152 | mp-546152 | SmBi2ClO4 | # generated using pymatgen
data_SmBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93712200
_cell_length_b 3.93712200
_cell_length_c 9.10427200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBi2ClO4
_chemical_formula_sum 'Sm1 Bi2 Cl1 O4'
_cell_volume 141.12467972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.71976200 1
Bi Bi2 1 0.50000000 0.50000000 0.28023800 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.15839600 1
O O5 1 0.50000000 0.00000000 0.15839600 1
O O6 1 0.50000000 0.00000000 0.84160400 1
O O7 1 0.00000000 0.50000000 0.84160400 1
| # generated using pymatgen
data_SmBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93712200
_cell_length_b 3.93712200
_cell_length_c 9.10427200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBi2ClO4
_chemical_formula_sum 'Sm1 Bi2 Cl1 O4'
_cell_volume 141.12467972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.71976200 1.0
Bi Bi2 1 0.50000000 0.50000000 0.28023800 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.15839600 1.0
O O5 1 0.50000000 0.00000000 0.15839600 1.0
O O6 1 0.50000000 0.00000000 0.84160400 1.0
O O7 1 0.00000000 0.50000000 0.84160400 1.0
| [
[
0,
0,
0
],
[
1.9685609999999998,
1.968561,
6.552909023264
],
[
1.9685609999999998,
1.968561,
2.551362976736
],
[
0,
0,
4.552136
],
[
-1.2053959637881564e-16,
1.968561,
1.4420802677120002
],
[
1.968561,
0,
1.442080267712000... | [
[
3.937122,
0,
2.410791927576313e-16
],
[
-2.410791927576313e-16,
3.937122,
2.410791927576313e-16
],
[
0,
0,
9.104272
]
] | [
62,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.431805 | 1.3515 | 0 | 123 | 123 | [
"Sm",
"Bi",
"Cl",
"O"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.