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-1216535 | mp-1216535 | TmCuGe | # generated using pymatgen
data_TmCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20609465
_cell_length_b 4.20609465
_cell_length_c 3.61210600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001015
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuGe
_chemical_formula_sum 'Tm1 Cu1 Ge1'
_cell_volume 55.34127438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_TmCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20609465
_cell_length_b 4.20609465
_cell_length_c 3.61210600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuGe
_chemical_formula_sum 'Tm1 Cu1 Ge1'
_cell_volume 55.34128016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
4.648628263191344e-16,
1.2141948150216648,
2.103047540095738
],
[
1.806053,
0,
1.1058885127702374e-16
],
[
1.8060530000000008,
2.4283896300433296,
4.301914767337675e-7
]
] | [
[
3.612106,
0,
2.2117770255404747e-16
],
[
1.3945884789574029e-15,
3.642584445064994,
-2.1030466797127847
],
[
0,
0,
4.20609465
]
] | [
69,
29,
32
] | [
1,
1,
1
] | -0.626978 | 0 | 0.039323 | 187 | 187 | [
"Cu",
"Ge",
"Tm"
] |
mp-570091 | mp-570091 | Rb(CoSe)2 | # generated using pymatgen
data_Rb(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50594881
_cell_length_b 7.50594881
_cell_length_c 7.50594881
_cell_angle_alpha 149.74652596
_cell_angle_beta 149.74652596
_cell_angle_gamma 43.31360266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoSe)2
_chemical_formula_sum 'Rb1 Co2 Se2'
_cell_volume 107.05721323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.34408500 0.34408500 0.00000000 1
Se Se4 1 0.65591500 0.65591500 0.00000000 1
| # generated using pymatgen
data_Rb(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91743000
_cell_length_b 3.91743000
_cell_length_c 13.95222400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoSe)2
_chemical_formula_sum 'Rb2 Co4 Se4'
_cell_volume 214.11442652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Se Se6 1 0.00000000 0.00000000 0.65591500 1.0
Se Se7 1 0.50000000 0.50000000 0.84408500 1.0
Se Se8 1 0.50000000 0.50000000 0.15591500 1.0
Se Se9 1 0.00000000 0.00000000 0.34408500 1.0
| [
[
0,
0,
0
],
[
2.7671855470838054,
0.9428961584057562,
2.7307013923694132
],
[
0.7381670050330968,
2.8286884752172696,
2.730701392183894
],
[
1.2061392328951444,
1.2977456986601785,
4.461871173411875
],
[
2.2992133192217583,
2.473838934962847,
... | [
[
3.78169481810916,
0,
-1.0222730125378268
],
[
-0.27634226599225736,
3.771584633623026,
-1.0222730129088649
],
[
0,
0,
7.50594881
]
] | [
37,
27,
27,
34,
34
] | [
1,
1,
1
] | -0.656367 | 0 | 0.022471 | 139 | 139 | [
"Rb",
"Co",
"Se"
] |
mp-9341 | mp-9341 | GdAgGe | # generated using pymatgen
data_GdAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24337323
_cell_length_b 7.24337323
_cell_length_c 4.26937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999294
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAgGe
_chemical_formula_sum 'Gd3 Ag3 Ge3'
_cell_volume 193.98858879
_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
Gd Gd0 1 0.00000000 0.41548400 0.00000000 1
Gd Gd1 1 0.58451600 0.58451600 0.00000000 1
Gd Gd2 1 0.41548400 0.00000000 0.00000000 1
Ag Ag3 1 0.74972400 0.00000000 0.50000000 1
Ag Ag4 1 0.25027600 0.25027600 0.50000000 1
Ag Ag5 1 0.00000000 0.74972400 0.50000000 1
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.33333300 0.66666700 0.50000000 1
Ge Ge8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_GdAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24337323
_cell_length_b 7.24337323
_cell_length_c 4.26937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAgGe
_chemical_formula_sum 'Gd3 Ag3 Ge3'
_cell_volume 193.98857516
_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
Gd Gd0 1 0.00000000 0.41548400 0.00000000 1.0
Gd Gd1 1 0.58451600 0.58451600 0.00000000 1.0
Gd Gd2 1 0.41548400 0.00000000 0.00000000 1.0
Ag Ag3 1 0.74972400 0.00000000 0.50000000 1.0
Ag Ag4 1 0.25027600 0.25027600 0.50000000 1.0
Ag Ag5 1 0.00000000 0.74972400 0.50000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
4.26937,
2.9995424180565163e-16,
3.00950568309332
],
[
4.269370000000001,
2.6063085598084483,
-1.5047531626966286
],
[
1.4037972080117208e-15,
3.6666371127287585,
2.116933321649431
],
[
2.1346850000000006,
1.569967751139922,
0.9064210458039359
],
[
... | [
[
4.26937,
0,
2.614235152437868e-16
],
[
2.4016403451945217e-15,
6.272945672537208,
-3.621687387953879
],
[
0,
0,
7.24337323
]
] | [
64,
64,
64,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | -0.649708 | 0 | 0 | 189 | 189 | [
"Ag",
"Gd",
"Ge"
] |
mp-1080709 | mp-1080709 | NdAu | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79323600
_cell_length_b 5.85846100
_cell_length_c 7.57531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu
_chemical_formula_sum 'Nd4 Au4'
_cell_volume 212.72239999
_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 0.25000000 0.35060500 0.68853300 1
Nd Nd1 1 0.25000000 0.14939500 0.18853300 1
Nd Nd2 1 0.75000000 0.64939500 0.31146700 1
Nd Nd3 1 0.75000000 0.85060500 0.81146700 1
Au Au4 1 0.25000000 0.84568200 0.54195400 1
Au Au5 1 0.25000000 0.65431800 0.04195400 1
Au Au6 1 0.75000000 0.15431800 0.45804600 1
Au Au7 1 0.75000000 0.34568200 0.95804600 1
| # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79323600
_cell_length_b 5.85846100
_cell_length_c 7.57531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu
_chemical_formula_sum 'Nd4 Au4'
_cell_volume 212.72239999
_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 0.25000000 0.35060500 0.68853300 1.0
Nd Nd1 1 0.25000000 0.14939500 0.18853300 1.0
Nd Nd2 1 0.75000000 0.64939500 0.31146700 1.0
Nd Nd3 1 0.75000000 0.85060500 0.81146700 1.0
Au Au4 1 0.25000000 0.84568200 0.54195400 1.0
Au Au5 1 0.25000000 0.65431800 0.04195400 1.0
Au Au6 1 0.75000000 0.15431800 0.45804600 1.0
Au Au7 1 0.75000000 0.34568200 0.95804600 1.0
| [
[
1.1983089999999998,
2.054005718905,
5.215856428494
],
[
1.198309,
0.875224781095,
1.4281974284940002
],
[
3.5949269999999998,
3.8044552810949996,
2.3594615715060003
],
[
3.5949269999999998,
4.983236218905001,
6.147120571506001
],
[
1.198308999999... | [
[
4.793236,
0,
2.9350105624789314e-16
],
[
-3.5872727557898013e-16,
5.858461,
3.5872727557898013e-16
],
[
0,
0,
7.575318
]
] | [
60,
60,
60,
60,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.808296 | 0 | 0 | 62 | 62 | [
"Au",
"Nd"
] |
mp-1103722 | mp-1103722 | Al2PbS4 | # generated using pymatgen
data_Al2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06287330
_cell_length_b 6.06287330
_cell_length_c 10.61406600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.06569411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2PbS4
_chemical_formula_sum 'Al4 Pb2 S8'
_cell_volume 334.19871479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76191600 0.24036200 0.50000000 1
Al Al1 1 0.23808400 0.75963800 0.50000000 1
Al Al2 1 0.75963800 0.23808400 0.00000000 1
Al Al3 1 0.24036200 0.76191600 0.00000000 1
Pb Pb4 1 0.50000000 0.50000000 0.75000000 1
Pb Pb5 1 0.50000000 0.50000000 0.25000000 1
S S6 1 0.35477300 0.17910500 0.50000000 1
S S7 1 0.64522700 0.82089500 0.50000000 1
S S8 1 0.82089500 0.64522700 0.00000000 1
S S9 1 0.17910500 0.35477300 0.00000000 1
S S10 1 0.50000000 0.00000000 0.83799300 1
S S11 1 0.00000000 0.50000000 0.66200700 1
S S12 1 0.50000000 0.00000000 0.16200700 1
S S13 1 0.00000000 0.50000000 0.33799300 1
| # generated using pymatgen
data_Al2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96495200
_cell_length_b 10.55713400
_cell_length_c 10.61406600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2PbS4
_chemical_formula_sum 'Al8 Pb4 S16'
_cell_volume 668.39742934
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00113900 0.23922300 0.00000000 1.0
Al Al1 1 0.49886100 0.26077700 0.00000000 1.0
Al Al2 1 0.99886100 0.23922300 0.50000000 1.0
Al Al3 1 0.50113900 0.26077700 0.50000000 1.0
Al Al4 1 0.50113900 0.73922300 0.00000000 1.0
Al Al5 1 0.99886100 0.76077700 0.00000000 1.0
Al Al6 1 0.49886100 0.73922300 0.50000000 1.0
Al Al7 1 0.00113900 0.76077700 0.50000000 1.0
Pb Pb8 1 0.50000000 0.00000000 0.25000000 1.0
Pb Pb9 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb10 1 0.00000000 0.50000000 0.25000000 1.0
Pb Pb11 1 0.00000000 0.50000000 0.75000000 1.0
S S12 1 0.76693900 0.41216600 0.00000000 1.0
S S13 1 0.73306100 0.08783400 0.00000000 1.0
S S14 1 0.23306100 0.41216600 0.50000000 1.0
S S15 1 0.26693900 0.08783400 0.50000000 1.0
S S16 1 0.75000000 0.25000000 0.33799300 1.0
S S17 1 0.25000000 0.25000000 0.16200700 1.0
S S18 1 0.75000000 0.25000000 0.66200700 1.0
S S19 1 0.25000000 0.25000000 0.83799300 1.0
S S20 1 0.26693900 0.91216600 0.00000000 1.0
S S21 1 0.23306100 0.58783400 0.00000000 1.0
S S22 1 0.73306100 0.91216600 0.50000000 1.0
S S23 1 0.76693900 0.58783400 0.50000000 1.0
S S24 1 0.25000000 0.75000000 0.33799300 1.0
S S25 1 0.75000000 0.75000000 0.16200700 1.0
S S26 1 0.25000000 0.75000000 0.66200700 1.0
S S27 1 0.75000000 0.75000000 0.83799300 1.0
| [
[
-0.006794080326527952,
2.5255092665032297,
5.3070330000000006
],
[
2.989270079680353,
2.7530577327051047,
5.307033000000001
],
[
0.006794080326527951,
2.5255092665032297,
10.614066
],
[
2.9756819190272963,
2.7530577327051047,
10.614066000000001
],
[
... | [
[
5.964951998707649,
0,
1.6897333785640625e-15
],
[
-2.9824759993538246,
5.278566999208335,
3.712439190240475e-16
],
[
0,
0,
10.614066
]
] | [
13,
13,
13,
13,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.234072 | 2.654 | 0 | 66 | 66 | [
"Al",
"Pb",
"S"
] |
mp-862923 | mp-862923 | PmInAg2 | # generated using pymatgen
data_PmInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03579105
_cell_length_b 5.03579105
_cell_length_c 5.03579105
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInAg2
_chemical_formula_sum 'Pm1 In1 Ag2'
_cell_volume 90.30007417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12168400
_cell_length_b 7.12168400
_cell_length_c 7.12168400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInAg2
_chemical_formula_sum 'Pm4 In4 Ag8'
_cell_volume 361.20029672
_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
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.9074153183002087,
2.0558530872957217,
5.03579105
],
[
4.361122977450313,
3.0837796309435817,
7.553686575
],
[
1.4537076591501041,
1.0279265436478606,
2.517895525
]
] | [
[
4.361122977450313,
0,
2.5178955249999997
],
[
1.4537076591501041,
4.1117061745914425,
2.517895525
],
[
0,
0,
5.03579105
]
] | [
61,
49,
47,
47
] | [
1,
1,
1
] | -0.372332 | 0 | 0 | 225 | 225 | [
"Pm",
"In",
"Ag"
] |
mp-862958 | mp-862958 | PmRh2Pb | # generated using pymatgen
data_PmRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84445785
_cell_length_b 4.84445785
_cell_length_c 4.84445785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmRh2Pb
_chemical_formula_sum 'Pm1 Rh2 Pb1'
_cell_volume 80.39342812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.25000000 0.25000000 0.25000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PmRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85109799
_cell_length_b 6.85109799
_cell_length_c 6.85109799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmRh2Pb
_chemical_formula_sum 'Pm4 Rh8 Pb4'
_cell_volume 321.57371162
_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
Rh Rh4 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh5 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh6 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh7 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.195423565662944,
2.9666124532301117,
7.266686775
],
[
1.398474521887648,
0.9888708177433706,
2.4222289249999998
],
[
2.7969490437752955,
1.9777416354867408,
4.8444578499999995
]
] | [
[
4.195423565662944,
0,
2.4222289249999998
],
[
1.3984745218876478,
3.9554832709734824,
2.422228925
],
[
0,
0,
4.84445785
]
] | [
61,
45,
45,
82
] | [
1,
1,
1
] | -0.472763 | 0 | 0 | 225 | 225 | [
"Pb",
"Pm",
"Rh"
] |
mp-1222747 | mp-1222747 | LaTa2AgO7 | # generated using pymatgen
data_LaTa2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28787863
_cell_length_b 11.28787863
_cell_length_c 11.28787863
_cell_angle_alpha 160.05255551
_cell_angle_beta 160.05255551
_cell_angle_gamma 28.35620127
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2AgO7
_chemical_formula_sum 'La1 Ta2 Ag1 O7'
_cell_volume 167.31715712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.60421200 0.60421200 0.00000000 1
Ta Ta2 1 0.39578800 0.39578800 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.41510400 0.91510400 0.50000000 1
O O5 1 0.91584100 0.41584100 0.50000000 1
O O6 1 0.58415900 0.08415900 0.50000000 1
O O7 1 0.08489600 0.58489600 0.50000000 1
O O8 1 0.68709600 0.68709600 0.00000000 1
O O9 1 0.31290400 0.31290400 0.00000000 1
O O10 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LaTa2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91004200
_cell_length_b 3.91004200
_cell_length_c 21.88807801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2AgO7
_chemical_formula_sum 'La2 Ta4 Ag2 O14'
_cell_volume 334.63431457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.89578800 1.0
Ta Ta3 1 0.00000000 0.00000000 0.60421200 1.0
Ta Ta4 1 0.00000000 0.00000000 0.39578800 1.0
Ta Ta5 1 0.50000000 0.50000000 0.10421200 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.00000000 0.50000000 0.58489600 1.0
O O9 1 0.50000000 0.00000000 0.58415900 1.0
O O10 1 0.50000000 0.00000000 0.91584100 1.0
O O11 1 0.00000000 0.50000000 0.91510400 1.0
O O12 1 0.50000000 0.50000000 0.81290400 1.0
O O13 1 0.00000000 0.00000000 0.68709600 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.08489600 1.0
O O16 1 0.00000000 0.50000000 0.08415900 1.0
O O17 1 0.00000000 0.50000000 0.41584100 1.0
O O18 1 0.50000000 0.00000000 0.41510400 1.0
O O19 1 0.00000000 0.00000000 0.31290400 1.0
O O20 1 0.50000000 0.50000000 0.18709600 1.0
O O21 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.2548353670148256,
2.3256777447440427,
1.5343133578334271
],
[
1.4770259118323767,
1.5234310858386715,
8.39915414205712
],
[
0.8734206234785983,
2.886831622937037,
4.966733749977969
],
[
1.4895658480613867,
3.5223348873015645,
... | [
[
3.850950671313607,
0,
-0.6772055651201169
],
[
-0.11908939246640447,
3.8491088305827157,
-0.6772055649893355
],
[
0,
0,
11.28787863
]
] | [
57,
73,
73,
47,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.088306 | 1.5736 | 0.052472 | 119 | 119 | [
"Ag",
"La",
"O",
"Ta"
] |
mp-1188286 | mp-1188286 | Tb2Ge5Rh3 | # generated using pymatgen
data_Tb2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38087769
_cell_length_b 8.38087769
_cell_length_c 5.95648042
_cell_angle_alpha 70.37436257
_cell_angle_beta 70.37436257
_cell_angle_gamma 92.50723675
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge5Rh3
_chemical_formula_sum 'Tb4 Ge10 Rh6'
_cell_volume 365.35553141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86520800 0.59271500 0.76710100 1
Tb Tb1 1 0.40728500 0.13479200 0.73289900 1
Tb Tb2 1 0.13479200 0.40728500 0.23289900 1
Tb Tb3 1 0.59271500 0.86520800 0.26710100 1
Ge Ge4 1 0.07006700 0.26282700 0.83353600 1
Ge Ge5 1 0.73717300 0.92993300 0.66646400 1
Ge Ge6 1 0.92993300 0.73717300 0.16646400 1
Ge Ge7 1 0.26282700 0.07006700 0.33353600 1
Ge Ge8 1 0.21307600 0.78692400 0.75000000 1
Ge Ge9 1 0.78692400 0.21307600 0.25000000 1
Ge Ge10 1 0.50718800 0.49281200 0.75000000 1
Ge Ge11 1 0.49281200 0.50718800 0.25000000 1
Ge Ge12 1 0.77771500 0.22228500 0.75000000 1
Ge Ge13 1 0.22228500 0.77771500 0.25000000 1
Rh Rh14 1 0.25507000 0.53975500 0.61696400 1
Rh Rh15 1 0.46024500 0.74493000 0.88303600 1
Rh Rh16 1 0.74493000 0.46024500 0.38303600 1
Rh Rh17 1 0.53975500 0.25507000 0.11696400 1
Rh Rh18 1 0.00158700 0.99841300 0.75000000 1
Rh Rh19 1 0.99841300 0.00158700 0.25000000 1
| # generated using pymatgen
data_Tb2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.59020800
_cell_length_b 12.10882000
_cell_length_c 5.95648042
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.06093576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge5Rh3
_chemical_formula_sum 'Tb8 Ge20 Rh12'
_cell_volume 730.71106288
_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 0.27103850 0.86375350 0.76710100 1.0
Tb Tb1 1 0.72896150 0.86375350 0.73289900 1.0
Tb Tb2 1 0.72896150 0.13624650 0.23289900 1.0
Tb Tb3 1 0.27103850 0.13624650 0.26710100 1.0
Tb Tb4 1 0.77103850 0.36375350 0.76710100 1.0
Tb Tb5 1 0.22896150 0.36375350 0.73289900 1.0
Tb Tb6 1 0.22896150 0.63624650 0.23289900 1.0
Tb Tb7 1 0.77103850 0.63624650 0.26710100 1.0
Ge Ge8 1 0.83355300 0.09638000 0.83353600 1.0
Ge Ge9 1 0.16644700 0.09638000 0.66646400 1.0
Ge Ge10 1 0.16644700 0.90362000 0.16646400 1.0
Ge Ge11 1 0.83355300 0.90362000 0.33353600 1.0
Ge Ge12 1 0.50000000 0.28692400 0.75000000 1.0
Ge Ge13 1 0.50000000 0.71307600 0.25000000 1.0
Ge Ge14 1 0.50000000 0.99281200 0.75000000 1.0
Ge Ge15 1 0.50000000 0.00718800 0.25000000 1.0
Ge Ge16 1 0.50000000 0.72228500 0.75000000 1.0
Ge Ge17 1 0.50000000 0.27771500 0.25000000 1.0
Ge Ge18 1 0.33355300 0.59638000 0.83353600 1.0
Ge Ge19 1 0.66644700 0.59638000 0.66646400 1.0
Ge Ge20 1 0.66644700 0.40362000 0.16646400 1.0
Ge Ge21 1 0.33355300 0.40362000 0.33353600 1.0
Ge Ge22 1 0.00000000 0.78692400 0.75000000 1.0
Ge Ge23 1 0.00000000 0.21307600 0.25000000 1.0
Ge Ge24 1 0.00000000 0.49281200 0.75000000 1.0
Ge Ge25 1 0.00000000 0.50718800 0.25000000 1.0
Ge Ge26 1 0.00000000 0.22228500 0.75000000 1.0
Ge Ge27 1 0.00000000 0.77771500 0.25000000 1.0
Rh Rh28 1 0.60258750 0.14234250 0.61696400 1.0
Rh Rh29 1 0.39741250 0.14234250 0.88303600 1.0
Rh Rh30 1 0.39741250 0.85765750 0.38303600 1.0
Rh Rh31 1 0.60258750 0.85765750 0.11696400 1.0
Rh Rh32 1 0.50000000 0.49841300 0.75000000 1.0
Rh Rh33 1 0.50000000 0.50158700 0.25000000 1.0
Rh Rh34 1 0.10258750 0.64234250 0.61696400 1.0
Rh Rh35 1 0.89741250 0.64234250 0.88303600 1.0
Rh Rh36 1 0.89741250 0.35765750 0.38303600 1.0
Rh Rh37 1 0.10258750 0.35765750 0.11696400 1.0
Rh Rh38 1 0.00000000 0.99841300 0.75000000 1.0
Rh Rh39 1 0.00000000 0.00158700 0.25000000 1.0
| [
[
-0.5421618331305674,
4.605472998724097,
6.567954813300267
],
[
1.0781064618521443,
1.047351452964778,
2.829619517118901
],
[
3.0333567822746756,
3.1646576690067643,
-0.5543247575448165
],
[
1.4130884872919662,
6.722779214766082,
3.184010538636548
],
... | [
[
5.610452140573286,
0,
-2.0006213465271276
],
[
-3.1192571914291767,
7.770130667730861,
-0.36662628771742317
],
[
0,
0,
8.38087769
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.791948 | 0 | 0 | 15 | 15 | [
"Ge",
"Rh",
"Tb"
] |
mp-20619 | mp-20619 | SbRh | # generated using pymatgen
data_SbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91651600
_cell_length_b 6.05694900
_cell_length_c 6.42334900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRh
_chemical_formula_sum 'Sb4 Rh4'
_cell_volume 152.37556928
_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
Sb Sb0 1 0.75000000 0.80342200 0.59153500 1
Sb Sb1 1 0.25000000 0.19657800 0.40846500 1
Sb Sb2 1 0.75000000 0.30342200 0.90846500 1
Sb Sb3 1 0.25000000 0.69657800 0.09153500 1
Rh Rh4 1 0.75000000 0.99346700 0.19428300 1
Rh Rh5 1 0.25000000 0.00653300 0.80571700 1
Rh Rh6 1 0.75000000 0.49346700 0.30571700 1
Rh Rh7 1 0.25000000 0.50653300 0.69428300 1
| # generated using pymatgen
data_SbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91651600
_cell_length_b 6.05694900
_cell_length_c 6.42334900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRh
_chemical_formula_sum 'Sb4 Rh4'
_cell_volume 152.37556928
_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
Sb Sb0 1 0.75000000 0.80342200 0.40846500 1.0
Sb Sb1 1 0.25000000 0.19657800 0.59153500 1.0
Sb Sb2 1 0.75000000 0.30342200 0.09153500 1.0
Sb Sb3 1 0.25000000 0.69657800 0.90846500 1.0
Rh Rh4 1 0.75000000 0.99346700 0.80571700 1.0
Rh Rh5 1 0.25000000 0.00653300 0.19428300 1.0
Rh Rh6 1 0.75000000 0.49346700 0.69428300 1.0
Rh Rh7 1 0.25000000 0.50653300 0.30571700 1.0
| [
[
2.9373869999999997,
4.866286079478,
3.7996357507150007
],
[
0.9791289999999999,
1.190662920522,
2.623713249285
],
[
2.937387,
1.8378115794780003,
5.835387749285
],
[
0.9791289999999998,
4.219137420522,
0.5879612507150004
],
[
2.9373869999999997,
... | [
[
3.916516,
0,
2.3981743916046976e-16
],
[
-3.708811602724381e-16,
6.056949,
3.708811602724381e-16
],
[
0,
0,
6.423349
]
] | [
51,
51,
51,
51,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.592084 | 0 | 0 | 62 | 62 | [
"Sb",
"Rh"
] |
mp-1187610 | mp-1187610 | TmMg3 | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15250610
_cell_length_b 5.15250610
_cell_length_c 5.15250610
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm1 Mg3'
_cell_volume 96.72540231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28674401
_cell_length_b 7.28674401
_cell_length_c 7.28674401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm4 Mg12'
_cell_volume 386.90161034
_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 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
4.462201175754283,
3.155252710394439,
7.728759150000001
],
[
2.974800783836189,
2.1035018069296263,
5.1525061
],
[
1.4874003919180943,
1.0517509034648123,
2.57625305
]
] | [
[
4.462201175754283,
0,
2.576253050000001
],
[
1.4874003919180947,
4.207003613859253,
2.5762530500000005
],
[
0,
0,
5.1525061
]
] | [
69,
12,
12,
12
] | [
1,
1,
1
] | -0.044787 | 0 | 0 | 225 | 225 | [
"Mg",
"Tm"
] |
mp-1183846 | mp-1183846 | DyLu3 | # generated using pymatgen
data_DyLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07629591
_cell_length_b 7.07629591
_cell_length_c 5.53190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999918
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLu3
_chemical_formula_sum 'Dy2 Lu6'
_cell_volume 239.89264200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333300 0.66666700 0.75000000 1
Dy Dy1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.16597200 0.33194400 0.25000000 1
Lu Lu3 1 0.66805600 0.83402800 0.25000000 1
Lu Lu4 1 0.16597200 0.83402800 0.25000000 1
Lu Lu5 1 0.83402800 0.66805600 0.75000000 1
Lu Lu6 1 0.33194400 0.16597200 0.75000000 1
Lu Lu7 1 0.83402800 0.16597200 0.75000000 1
| # generated using pymatgen
data_DyLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07629591
_cell_length_b 7.07629591
_cell_length_c 5.53190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLu3
_chemical_formula_sum 'Dy2 Lu6'
_cell_volume 239.89263984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.16597200 0.33194400 0.25000000 1.0
Lu Lu3 1 0.66805600 0.83402800 0.25000000 1.0
Lu Lu4 1 0.16597200 0.83402800 0.25000000 1.0
Lu Lu5 1 0.83402800 0.66805600 0.75000000 1.0
Lu Lu6 1 0.33194400 0.16597200 0.75000000 1.0
Lu Lu7 1 0.83402800 0.16597200 0.75000000 1.0
| [
[
1.3829750000000023,
4.0855013822618895,
-5.8470469782140245e-8
],
[
4.148925000000001,
2.0427506911309448,
3.5381479257647657
],
[
4.148925000000002,
5.1111338202676775,
-1.7764475509872328
],
[
4.148925000000001,
2.0342365062503105,
-2.911338245573864e-... | [
[
5.5319,
0,
3.3873118141016215e-16
],
[
2.346243406732598e-15,
6.128252073392833,
-3.538148042705704
],
[
0,
0,
7.07629591
]
] | [
66,
66,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.002679 | 0 | 0.002679 | 194 | 194 | [
"Dy",
"Lu"
] |
mp-1095270 | mp-1095270 | Na5NpO6 | # generated using pymatgen
data_Na5NpO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84723020
_cell_length_b 5.84723020
_cell_length_c 5.81978759
_cell_angle_alpha 79.90169719
_cell_angle_beta 79.90169719
_cell_angle_gamma 119.68819627
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5NpO6
_chemical_formula_sum 'Na5 Np1 O6'
_cell_volume 161.98886373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33311700 0.66688300 0.00000000 1
Na Na1 1 0.66688300 0.33311700 0.00000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.17032000 0.82968000 0.50000000 1
Na Na4 1 0.82968000 0.17032000 0.50000000 1
Np Np5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.92634400 0.63958200 0.22242000 1
O O7 1 0.63958200 0.92634400 0.22242000 1
O O8 1 0.07365600 0.36041800 0.77758000 1
O O9 1 0.36041800 0.07365600 0.77758000 1
O O10 1 0.79004500 0.79004500 0.79034300 1
O O11 1 0.20995500 0.20995500 0.20965700 1
| # generated using pymatgen
data_Na5NpO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87476600
_cell_length_b 10.11175200
_cell_length_c 5.81978759
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.42808673
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5NpO6
_chemical_formula_sum 'Na10 Np2 O12'
_cell_volume 323.97772719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.16688300 0.00000000 1.0
Na Na1 1 0.50000000 0.83311700 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.32968000 0.50000000 1.0
Na Na4 1 0.50000000 0.67032000 0.50000000 1.0
Na Na5 1 0.00000000 0.66688300 0.00000000 1.0
Na Na6 1 0.00000000 0.33311700 0.00000000 1.0
Na Na7 1 0.00000000 0.50000000 0.50000000 1.0
Na Na8 1 0.00000000 0.82968000 0.50000000 1.0
Na Na9 1 0.00000000 0.17032000 0.50000000 1.0
Np Np10 1 0.00000000 0.00000000 0.00000000 1.0
Np Np11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.21703700 0.85661900 0.22242000 1.0
O O13 1 0.21703700 0.14338100 0.22242000 1.0
O O14 1 0.78296300 0.14338100 0.77758000 1.0
O O15 1 0.78296300 0.85661900 0.77758000 1.0
O O16 1 0.20995500 0.00000000 0.79034300 1.0
O O17 1 0.79004500 0.00000000 0.20965700 1.0
O O18 1 0.71703700 0.35661900 0.22242000 1.0
O O19 1 0.71703700 0.64338100 0.22242000 1.0
O O20 1 0.28296300 0.64338100 0.77758000 1.0
O O21 1 0.28296300 0.35661900 0.77758000 1.0
O O22 1 0.70995500 0.50000000 0.79034300 1.0
O O23 1 0.29004500 0.50000000 0.20965700 1.0
| [
[
-1.0384314455847121,
3.2244679511203325,
0.016508968499203646
],
[
-0.5187104302536464,
1.6106649749256643,
2.9347067671431857
],
[
2.0862438712251197,
2.4175664630229985,
0.9653941797580319
],
[
1.57288533759873,
4.0116130860818435,
-1.917078721187385
... | [
[
5.729629618288598,
0,
-1.0204273761263256
],
[
-1.5571418758383588,
4.835132926045997,
-2.8960144643576102
],
[
0,
0,
5.847230199999999
]
] | [
11,
11,
11,
11,
11,
93,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.456082 | 1.3882 | 0 | 12 | 12 | [
"Na",
"Np",
"O"
] |
mp-510278 | mp-510278 | GdTiO3 | # generated using pymatgen
data_GdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41192900
_cell_length_b 5.70620300
_cell_length_c 7.74671900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTiO3
_chemical_formula_sum 'Gd4 Ti4 O12'
_cell_volume 239.23081017
_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 0.98164500 0.06911700 0.25000000 1
Gd Gd1 1 0.48164500 0.43088300 0.75000000 1
Gd Gd2 1 0.51835500 0.56911700 0.25000000 1
Gd Gd3 1 0.01835500 0.93088300 0.75000000 1
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.10526600 0.46766100 0.25000000 1
O O9 1 0.60526600 0.03233900 0.75000000 1
O O10 1 0.39473400 0.96766100 0.25000000 1
O O11 1 0.89473400 0.53233900 0.75000000 1
O O12 1 0.69467200 0.29999200 0.05261800 1
O O13 1 0.19467200 0.20000800 0.94738200 1
O O14 1 0.80532800 0.79999200 0.44738200 1
O O15 1 0.30532800 0.70000800 0.55261800 1
O O16 1 0.30532800 0.70000800 0.94738200 1
O O17 1 0.80532800 0.79999200 0.05261800 1
O O18 1 0.19467200 0.20000800 0.55261800 1
O O19 1 0.69467200 0.29999200 0.44738200 1
| # generated using pymatgen
data_GdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41192900
_cell_length_b 5.70620300
_cell_length_c 7.74671900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTiO3
_chemical_formula_sum 'Gd4 Ti4 O12'
_cell_volume 239.23081017
_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 0.98164500 0.06911700 0.25000000 1.0
Gd Gd1 1 0.48164500 0.43088300 0.75000000 1.0
Gd Gd2 1 0.51835500 0.56911700 0.25000000 1.0
Gd Gd3 1 0.01835500 0.93088300 0.75000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.10526600 0.46766100 0.25000000 1.0
O O9 1 0.60526600 0.03233900 0.75000000 1.0
O O10 1 0.39473400 0.96766100 0.25000000 1.0
O O11 1 0.89473400 0.53233900 0.75000000 1.0
O O12 1 0.69467200 0.29999200 0.05261800 1.0
O O13 1 0.19467200 0.20000800 0.94738200 1.0
O O14 1 0.80532800 0.79999200 0.44738200 1.0
O O15 1 0.30532800 0.70000800 0.55261800 1.0
O O16 1 0.30532800 0.70000800 0.94738200 1.0
O O17 1 0.80532800 0.79999200 0.05261800 1.0
O O18 1 0.19467200 0.20000800 0.55261800 1.0
O O19 1 0.69467200 0.29999200 0.44738200 1.0
| [
[
5.312593043205,
0.39439563275100004,
1.9366797500000004
],
[
2.606628543205,
2.4587058672490003,
5.81003925
],
[
2.805300456795,
3.247497132751,
1.9366797500000004
],
[
0.09933595679499968,
5.311807367249,
5.81003925
],
[
-1.7470208098087562e-16,... | [
[
5.411929,
0,
3.313850763531368e-16
],
[
-3.4940416196175124e-16,
5.706203,
3.4940416196175124e-16
],
[
0,
0,
7.746719
]
] | [
64,
64,
64,
64,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.617603 | 0 | 0.02669 | 62 | 62 | [
"Gd",
"O",
"Ti"
] |
mp-1188203 | mp-1188203 | Rb2V(OF2)2 | # generated using pymatgen
data_Rb2V(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11951858
_cell_length_b 6.11951858
_cell_length_c 9.29606200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 88.47219637
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2V(OF2)2
_chemical_formula_sum 'Rb4 V2 O4 F8'
_cell_volume 347.99989294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75224000 0.24776000 0.50000000 1
Rb Rb1 1 0.75224000 0.24776000 0.00000000 1
Rb Rb2 1 0.24776000 0.75224000 0.50000000 1
Rb Rb3 1 0.24776000 0.75224000 0.00000000 1
V V4 1 0.25364900 0.25364900 0.25000000 1
V V5 1 0.74635100 0.74635100 0.75000000 1
O O6 1 0.06247600 0.06247600 0.25000000 1
O O7 1 0.93752400 0.93752400 0.75000000 1
O O8 1 0.47959000 0.47959000 0.25000000 1
O O9 1 0.52041000 0.52041000 0.75000000 1
F F10 1 0.26267300 0.26267300 0.45437700 1
F F11 1 0.73732700 0.73732700 0.54562300 1
F F12 1 0.26267300 0.26267300 0.04562300 1
F F13 1 0.73732700 0.73732700 0.95437700 1
F F14 1 0.07426700 0.50533800 0.25000000 1
F F15 1 0.49466200 0.92573300 0.75000000 1
F F16 1 0.92573300 0.49466200 0.75000000 1
F F17 1 0.50533800 0.07426700 0.25000000 1
| # generated using pymatgen
data_Rb2V(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53815600
_cell_length_b 8.76891800
_cell_length_c 9.29606200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2V(OF2)2
_chemical_formula_sum 'Rb8 V4 O8 F16'
_cell_volume 695.99978510
_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 0.25224000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.25224000 0.50000000 0.00000000 1.0
Rb Rb2 1 0.74776000 0.50000000 0.50000000 1.0
Rb Rb3 1 0.74776000 0.50000000 0.00000000 1.0
Rb Rb4 1 0.75224000 0.00000000 0.50000000 1.0
Rb Rb5 1 0.75224000 0.00000000 0.00000000 1.0
Rb Rb6 1 0.24776000 0.00000000 0.50000000 1.0
Rb Rb7 1 0.24776000 0.00000000 0.00000000 1.0
V V8 1 0.00000000 0.25364900 0.25000000 1.0
V V9 1 0.00000000 0.74635100 0.75000000 1.0
V V10 1 0.50000000 0.75364900 0.25000000 1.0
V V11 1 0.50000000 0.24635100 0.75000000 1.0
O O12 1 0.00000000 0.06247600 0.25000000 1.0
O O13 1 0.00000000 0.93752400 0.75000000 1.0
O O14 1 0.00000000 0.47959000 0.25000000 1.0
O O15 1 0.00000000 0.52041000 0.75000000 1.0
O O16 1 0.50000000 0.56247600 0.25000000 1.0
O O17 1 0.50000000 0.43752400 0.75000000 1.0
O O18 1 0.50000000 0.97959000 0.25000000 1.0
O O19 1 0.50000000 0.02041000 0.75000000 1.0
F F20 1 0.00000000 0.26267300 0.45437700 1.0
F F21 1 0.00000000 0.73732700 0.54562300 1.0
F F22 1 0.00000000 0.26267300 0.04562300 1.0
F F23 1 0.00000000 0.73732700 0.95437700 1.0
F F24 1 0.78446450 0.28980250 0.25000000 1.0
F F25 1 0.78446450 0.71019750 0.75000000 1.0
F F26 1 0.21553550 0.71019750 0.75000000 1.0
F F27 1 0.21553550 0.28980250 0.25000000 1.0
F F28 1 0.50000000 0.76267300 0.45437700 1.0
F F29 1 0.50000000 0.23732700 0.54562300 1.0
F F30 1 0.50000000 0.76267300 0.04562300 1.0
F F31 1 0.50000000 0.23732700 0.95437700 1.0
F F32 1 0.28446450 0.78980250 0.25000000 1.0
F F33 1 0.28446450 0.21019750 0.75000000 1.0
F F34 1 0.71553550 0.21019750 0.75000000 1.0
F F35 1 0.71553550 0.78980250 0.25000000 1.0
| [
[
1.4757476811420676,
1.515632931117446,
4.648031
],
[
1.4757476811420676,
1.515632931117446,
1.8567750929253837e-16
],
[
4.480612026405832,
4.601710187696913,
4.648031
],
[
4.480612026405832,
4.601710187696913,
9.296062
],
[
1.430435980684922,
... | [
[
6.11951858,
0,
3.7471244206598784e-16
],
[
-0.163158872452101,
6.117343118814358,
3.7471244206598784e-16
],
[
0,
0,
9.296062
]
] | [
37,
37,
37,
37,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.56245 | 0.8277 | 0.077503 | 63 | 63 | [
"F",
"O",
"Rb",
"V"
] |
mp-1185542 | mp-1185542 | CsK2Rb | # generated using pymatgen
data_CsK2Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90253912
_cell_length_b 7.90253912
_cell_length_c 7.90253912
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2Rb
_chemical_formula_sum 'Cs1 K2 Rb1'
_cell_volume 348.96748645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.75000000 0.75000000 0.75000000 1
Rb Rb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CsK2Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17587800
_cell_length_b 11.17587800
_cell_length_c 11.17587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2Rb
_chemical_formula_sum 'Cs4 K8 Rb4'
_cell_volume 1395.86994604
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
K K4 1 0.75000000 0.25000000 0.75000000 1.0
K K5 1 0.75000000 0.25000000 0.25000000 1.0
K K6 1 0.75000000 0.75000000 0.25000000 1.0
K K7 1 0.75000000 0.75000000 0.75000000 1.0
K K8 1 0.25000000 0.25000000 0.25000000 1.0
K K9 1 0.25000000 0.25000000 0.75000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb12 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb13 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb14 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.562533088213548,
3.226198086063801,
7.90253912
],
[
6.843799632320321,
4.8392971290957005,
11.853808679999998
],
[
2.2812665441067743,
1.6130990430319008,
3.951269560000001
],
[
0,
0,
0
]
] | [
[
6.843799632320323,
0,
3.951269559999999
],
[
2.2812665441067725,
6.4523961721276,
3.9512695600000005
],
[
0,
0,
7.902539119999999
]
] | [
55,
19,
19,
37
] | [
1,
1,
1
] | 0.026774 | 0 | 0.026774 | 225 | 225 | [
"Cs",
"K",
"Rb"
] |
mp-1219889 | mp-1219889 | Pr2Ho | # generated using pymatgen
data_Pr2Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65135459
_cell_length_b 3.65135459
_cell_length_c 35.59005700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ho
_chemical_formula_sum 'Pr8 Ho4'
_cell_volume 410.92947029
_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 0.33333300 0.66666700 0.66656800 1
Pr Pr1 1 0.33333300 0.66666700 0.33343200 1
Pr Pr2 1 0.00000000 0.00000000 0.91685300 1
Pr Pr3 1 0.00000000 0.00000000 0.58085800 1
Pr Pr4 1 0.00000000 0.00000000 0.24737300 1
Pr Pr5 1 0.00000000 0.00000000 0.08314700 1
Pr Pr6 1 0.00000000 0.00000000 0.75262700 1
Pr Pr7 1 0.00000000 0.00000000 0.41914200 1
Ho Ho8 1 0.66666700 0.33333300 0.83367200 1
Ho Ho9 1 0.66666700 0.33333300 0.50000000 1
Ho Ho10 1 0.66666700 0.33333300 0.16632800 1
Ho Ho11 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_Pr2Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65135459
_cell_length_b 3.65135459
_cell_length_c 35.59005700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ho
_chemical_formula_sum 'Pr8 Ho4'
_cell_volume 410.92951501
_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 0.33333333 0.66666667 0.66656800 1.0
Pr Pr1 1 0.33333333 0.66666667 0.33343200 1.0
Pr Pr2 1 0.00000000 0.00000000 0.91685300 1.0
Pr Pr3 1 0.00000000 0.00000000 0.58085800 1.0
Pr Pr4 1 0.00000000 0.00000000 0.24737300 1.0
Pr Pr5 1 0.00000000 0.00000000 0.08314700 1.0
Pr Pr6 1 0.00000000 0.00000000 0.75262700 1.0
Pr Pr7 1 0.00000000 0.00000000 0.41914200 1.0
Ho Ho8 1 0.66666667 0.33333333 0.83367200 1.0
Ho Ho9 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho10 1 0.66666667 0.33333333 0.16632800 1.0
Ho Ho11 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.8256770013881005,
1.054055334227268,
11.866863885624
],
[
1.8256770013881005,
1.054055334227268,
23.723193114376002
],
[
0,
0,
2.9592064693789992
],
[
0,
0,
14.917287671094002
],
[
0,
0,
26.786037829739
],
[
0,
0,
32.630... | [
[
3.6513540027762,
0,
1.0343444065905605e-15
],
[
-1.8256770013880994,
3.162166002681805,
2.235809855597748e-16
],
[
0,
0,
35.590057
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
67,
67,
67,
67
] | [
1,
1,
1
] | 0.004177 | 0 | 0.004177 | 187 | 187 | [
"Ho",
"Pr"
] |
mp-38494 | mp-38494 | Y4AsSe3 | # generated using pymatgen
data_Y4AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10247730
_cell_length_b 7.10247730
_cell_length_c 7.10247730
_cell_angle_alpha 131.86683372
_cell_angle_beta 131.86683372
_cell_angle_gamma 70.43943002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4AsSe3
_chemical_formula_sum 'Y4 As1 Se3'
_cell_volume 194.70331446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24348700 0.24348700 0.00000000 1
Y Y1 1 0.75651300 0.75651300 0.00000000 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Y Y3 1 0.00000000 0.50000000 0.50000000 1
As As4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.25000000 0.75000000 0.50000000 1
Se Se7 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Y4AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79275200
_cell_length_b 5.79275200
_cell_length_c 11.60468800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4AsSe3
_chemical_formula_sum 'Y8 As2 Se6'
_cell_volume 389.40662939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75651300 1.0
Y Y1 1 0.50000000 0.50000000 0.74348700 1.0
Y Y2 1 0.50000000 0.00000000 0.00000000 1.0
Y Y3 1 0.00000000 0.50000000 0.00000000 1.0
Y Y4 1 0.50000000 0.50000000 0.25651300 1.0
Y Y5 1 0.00000000 0.00000000 0.24348700 1.0
Y Y6 1 0.00000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.50000000 1.0
As As8 1 0.00000000 0.00000000 0.00000000 1.0
As As9 1 0.50000000 0.50000000 0.50000000 1.0
Se Se10 1 0.50000000 0.00000000 0.75000000 1.0
Se Se11 1 0.00000000 0.50000000 0.75000000 1.0
Se Se12 1 0.50000000 0.50000000 0.00000000 1.0
Se Se13 1 0.00000000 0.50000000 0.25000000 1.0
Se Se14 1 0.50000000 0.00000000 0.25000000 1.0
Se Se15 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.0309624423309176,
1.261970565995386,
2.308356418928487
],
[
3.2031956126408776,
3.920936800703394,
0.06957557983689525
],
[
2.644600333119218,
9.40670748233186e-17,
-1.181136325077505
],
[
4.7616793606051155,
2.59145368334939,
3.559068324305186
],
... | [
[
5.289200666238436,
0,
-2.3622726501550106
],
[
-1.0550426112666411,
5.18290736669878,
-2.3622726510796084
],
[
0,
0,
7.102477300000001
]
] | [
39,
39,
39,
39,
33,
34,
34,
34
] | [
1,
1,
1
] | -1.927571 | 0 | 0 | 139 | 139 | [
"As",
"Se",
"Y"
] |
mp-1222924 | mp-1222924 | LaCeOs4 | # generated using pymatgen
data_LaCeOs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43993652
_cell_length_b 5.43993652
_cell_length_c 5.43993652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeOs4
_chemical_formula_sum 'La1 Ce1 Os4'
_cell_volume 113.83255841
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.62477000 0.62477000 0.12569100 1
Os Os3 1 0.62477000 0.12569100 0.62477000 1
Os Os4 1 0.12569100 0.62477000 0.62477000 1
Os Os5 1 0.62477000 0.62477000 0.62477000 1
| # generated using pymatgen
data_LaCeOs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69323201
_cell_length_b 7.69323201
_cell_length_c 7.69323201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeOs4
_chemical_formula_sum 'La4 Ce4 Os16'
_cell_volume 455.33023454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce5 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce6 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.62476967 0.12476967 0.87523033 1.0
Os Os9 1 0.87523033 0.87523033 0.37523033 1.0
Os Os10 1 0.87523033 0.12476967 0.62476967 1.0
Os Os11 1 0.62476967 0.87523033 0.12476967 1.0
Os Os12 1 0.62476967 0.62476967 0.37523033 1.0
Os Os13 1 0.87523033 0.37523033 0.87523033 1.0
Os Os14 1 0.87523033 0.62476967 0.12476967 1.0
Os Os15 1 0.62476967 0.37523033 0.62476967 1.0
Os Os16 1 0.12476967 0.12476967 0.37523033 1.0
Os Os17 1 0.37523033 0.87523033 0.87523033 1.0
Os Os18 1 0.37523033 0.12476967 0.12476967 1.0
Os Os19 1 0.12476967 0.87523033 0.62476967 1.0
Os Os20 1 0.12476967 0.62476967 0.87523033 1.0
Os Os21 1 0.37523033 0.37523033 0.37523033 1.0
Os Os22 1 0.37523033 0.62476967 0.62476967 1.0
Os Os23 1 0.12476967 0.37523033 0.12476967 1.0
| [
[
0,
0,
0
],
[
4.711123221294713,
3.3312671767829043,
8.159904779999998
],
[
3.14075195494529,
3.8834091654211793,
5.43993652
],
[
2.3570110662251076,
1.6666551769923326,
4.0824574807674585
],
[
2.357011066225109,
1.6666551769923326,
6.7974... | [
[
4.711123221294714,
0,
2.7199682599999995
],
[
1.570374407098237,
4.441689569043873,
2.7199682599999995
],
[
0,
0,
5.43993652
]
] | [
57,
58,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.144707 | 0 | 0.012938 | 216 | 216 | [
"Ce",
"La",
"Os"
] |
mp-1216755 | mp-1216755 | U2CoSi3 | # generated using pymatgen
data_U2CoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72555900
_cell_length_b 4.02462400
_cell_length_c 6.89314300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CoSi3
_chemical_formula_sum 'U2 Co1 Si3'
_cell_volume 103.35560806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00968700 1
U U1 1 0.00000000 0.00000000 0.49339400 1
Co Co2 1 0.50000000 0.50000000 0.32939100 1
Si Si3 1 0.50000000 0.00000000 0.83402300 1
Si Si4 1 0.50000000 0.00000000 0.17233500 1
Si Si5 1 0.50000000 0.50000000 0.66117000 1
| # generated using pymatgen
data_U2CoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72555900
_cell_length_b 4.02462400
_cell_length_c 6.89314300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CoSi3
_chemical_formula_sum 'U2 Co1 Si3'
_cell_volume 103.35560806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00968700 1.0
U U1 1 0.00000000 0.00000000 0.49339400 1.0
Co Co2 1 0.50000000 0.50000000 0.32939100 1.0
Si Si3 1 0.50000000 0.00000000 0.83402300 1.0
Si Si4 1 0.50000000 0.00000000 0.17233500 1.0
Si Si5 1 0.50000000 0.50000000 0.66117000 1.0
| [
[
-1.2321857248429045e-16,
2.012312,
0.06677387624100012
],
[
0,
0,
3.401035397342
],
[
1.8627794999999998,
2.012312,
2.2705392659130004
],
[
1.8627795,
0,
5.749039804289
],
[
1.8627795,
0,
1.1879297989050002
],
[
1.8627794999999998... | [
[
3.725559,
0,
2.281246952192307e-16
],
[
-2.464371449685809e-16,
4.024624,
2.464371449685809e-16
],
[
0,
0,
6.893143
]
] | [
92,
92,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.369686 | 0 | 0.05749 | 25 | 25 | [
"Co",
"Si",
"U"
] |
mp-1147705 | mp-1147705 | RbInH3 | # generated using pymatgen
data_RbInH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25746226
_cell_length_b 6.25746226
_cell_length_c 6.25746226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInH3
_chemical_formula_sum 'Rb2 In2 H6'
_cell_volume 173.25258371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.22515800 0.77484200 0.77484200 1
H H5 1 0.22515800 0.77484200 0.22515800 1
H H6 1 0.77484200 0.22515800 0.77484200 1
H H7 1 0.77484200 0.77484200 0.22515800 1
H H8 1 0.22515800 0.22515800 0.77484200 1
H H9 1 0.77484200 0.22515800 0.22515800 1
| # generated using pymatgen
data_RbInH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84938799
_cell_length_b 8.84938799
_cell_length_c 8.84938799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInH3
_chemical_formula_sum 'Rb8 In8 H24'
_cell_volume 693.01033345
_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
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.00000000 1.0
In In10 1 0.00000000 0.50000000 0.50000000 1.0
In In11 1 0.00000000 0.00000000 0.50000000 1.0
In In12 1 0.50000000 0.00000000 0.50000000 1.0
In In13 1 0.50000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.00000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
H H16 1 0.00000000 0.77484200 0.00000000 1.0
H H17 1 0.00000000 0.50000000 0.72515800 1.0
H H18 1 0.00000000 0.50000000 0.27484200 1.0
H H19 1 0.77484200 0.00000000 0.00000000 1.0
H H20 1 0.72515800 0.50000000 0.00000000 1.0
H H21 1 0.00000000 0.22515800 0.00000000 1.0
H H22 1 0.00000000 0.27484200 0.50000000 1.0
H H23 1 0.00000000 0.00000000 0.22515800 1.0
H H24 1 0.00000000 0.00000000 0.77484200 1.0
H H25 1 0.77484200 0.50000000 0.50000000 1.0
H H26 1 0.72515800 0.00000000 0.50000000 1.0
H H27 1 0.00000000 0.72515800 0.50000000 1.0
H H28 1 0.50000000 0.77484200 0.50000000 1.0
H H29 1 0.50000000 0.50000000 0.22515800 1.0
H H30 1 0.50000000 0.50000000 0.77484200 1.0
H H31 1 0.27484200 0.00000000 0.50000000 1.0
H H32 1 0.22515800 0.50000000 0.50000000 1.0
H H33 1 0.50000000 0.22515800 0.50000000 1.0
H H34 1 0.50000000 0.27484200 0.00000000 1.0
H H35 1 0.50000000 0.00000000 0.72515800 1.0
H H36 1 0.50000000 0.00000000 0.27484200 1.0
H H37 1 0.27484200 0.50000000 0.00000000 1.0
H H38 1 0.22515800 0.00000000 0.00000000 1.0
H H39 1 0.50000000 0.72515800 0.00000000 1.0
| [
[
5.419121280382385,
3.8318974054307096,
9.38619339
],
[
1.806373760127462,
1.277299135143571,
3.128731130000001
],
[
0,
0,
0
],
[
3.6127475202549233,
2.5545982702871397,
6.2574622600000005
],
[
4.605682274216828,
1.150376474682624,
7.97727... | [
[
5.419121280382386,
0,
3.128731130000001
],
[
1.80637376012746,
5.109196540574279,
3.1287311300000016
],
[
0,
0,
6.257462259999999
]
] | [
37,
37,
49,
49,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.049642 | 0 | 0.049503 | 225 | 225 | [
"H",
"In",
"Rb"
] |
mp-1214296 | mp-1214296 | BaTi(PO4)2 | # generated using pymatgen
data_BaTi(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91572020
_cell_length_b 4.91572020
_cell_length_c 7.84115487
_cell_angle_alpha 86.50878802
_cell_angle_beta 86.50878802
_cell_angle_gamma 64.64427924
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi(PO4)2
_chemical_formula_sum 'Ba1 Ti1 P2 O8'
_cell_volume 170.77802887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.36665400 0.36665400 0.79434700 1
P P3 1 0.63334600 0.63334600 0.20565300 1
O O4 1 0.31362200 0.31362200 0.61167300 1
O O5 1 0.68637800 0.68637800 0.38832700 1
O O6 1 0.71295100 0.23162200 0.82031700 1
O O7 1 0.28704900 0.76837800 0.17968300 1
O O8 1 0.76837800 0.28704900 0.17968300 1
O O9 1 0.23162200 0.71295100 0.82031700 1
O O10 1 0.22596300 0.22596300 0.93482600 1
O O11 1 0.77403700 0.77403700 0.06517400 1
| # generated using pymatgen
data_BaTi(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30811073
_cell_length_b 5.25666400
_cell_length_c 7.84115487
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.13236713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi(PO4)2
_chemical_formula_sum 'Ba2 Ti2 P4 O16'
_cell_volume 341.55605744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.63334600 0.00000000 0.79434700 1.0
P P5 1 0.36665400 0.00000000 0.20565300 1.0
P P6 1 0.13334600 0.50000000 0.79434700 1.0
P P7 1 0.86665400 0.50000000 0.20565300 1.0
O O8 1 0.68637800 0.00000000 0.61167300 1.0
O O9 1 0.31362200 0.00000000 0.38832700 1.0
O O10 1 0.52771350 0.75933550 0.82031700 1.0
O O11 1 0.47228650 0.24066450 0.17968300 1.0
O O12 1 0.47228650 0.75933550 0.17968300 1.0
O O13 1 0.52771350 0.24066450 0.82031700 1.0
O O14 1 0.77403700 0.00000000 0.93482600 1.0
O O15 1 0.22596300 0.00000000 0.06517400 1.0
O O16 1 0.18637800 0.50000000 0.61167300 1.0
O O17 1 0.81362200 0.50000000 0.38832700 1.0
O O18 1 0.02771350 0.25933550 0.82031700 1.0
O O19 1 0.97228650 0.74066450 0.17968300 1.0
O O20 1 0.97228650 0.25933550 0.17968300 1.0
O O21 1 0.02771350 0.74066450 0.82031700 1.0
O O22 1 0.27403700 0.50000000 0.93482600 1.0
O O23 1 0.72596300 0.50000000 0.06517400 1.0
| [
[
0,
0,
3.920577435
],
[
0,
0,
0
],
[
4.431738224293707,
2.811334845655136,
1.991734900159294
],
[
2.565603235656632,
1.6275261334228663,
6.448109908166968
],
[
4.802821236597794,
3.0467365210976003,
3.4558597496909926
],
[
2.194520... | [
[
4.90659736213649,
0,
0.29934496916313064
],
[
2.0907440978138494,
4.438860979078002,
0.29934496916313064
],
[
0,
0,
7.84115487
]
] | [
56,
22,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.19076 | 2.5924 | 0 | 12 | 12 | [
"Ba",
"O",
"P",
"Ti"
] |
mp-1184056 | mp-1184056 | Eu2InHg | # generated using pymatgen
data_Eu2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62041987
_cell_length_b 5.62041987
_cell_length_c 5.62041987
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2InHg
_chemical_formula_sum 'Eu2 In1 Hg1'
_cell_volume 125.54264737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Eu2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94847401
_cell_length_b 7.94847401
_cell_length_c 7.94847401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2InHg
_chemical_formula_sum 'Eu8 In4 Hg4'
_cell_volume 502.17059070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.867426387354833,
3.441790205424941,
8.430629804999999
],
[
1.6224754624516107,
1.1472634018083137,
2.810209935
],
[
0,
0,
0
],
[
3.244950924903222,
2.294526803616627,
5.620419869999999
]
] | [
[
4.867426387354833,
0,
2.8102099349999996
],
[
1.6224754624516098,
4.589053607233255,
2.810209934999999
],
[
0,
0,
5.620419869999999
]
] | [
63,
63,
49,
80
] | [
1,
1,
1
] | -0.491957 | 0 | 0.007584 | 225 | 225 | [
"Eu",
"Hg",
"In"
] |
mp-1216105 | mp-1216105 | YGa3NiGe | # generated using pymatgen
data_YGa3NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.41984730
_cell_length_b 12.41984730
_cell_length_c 12.41984730
_cell_angle_alpha 160.49595553
_cell_angle_beta 160.49595553
_cell_angle_gamma 27.71944080
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3NiGe
_chemical_formula_sum 'Y2 Ga6 Ni2 Ge2'
_cell_volume 213.46312191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84682800 0.84682800 0.00000000 1
Y Y1 1 0.14367200 0.14367200 0.00000000 1
Ga Ga2 1 0.73897100 0.23897100 0.50000000 1
Ga Ga3 1 0.23897100 0.73897100 0.50000000 1
Ga Ga4 1 0.94715400 0.44715400 0.50000000 1
Ga Ga5 1 0.44715400 0.94715400 0.50000000 1
Ga Ga6 1 0.05587800 0.55587800 0.50000000 1
Ga Ga7 1 0.55587800 0.05587800 0.50000000 1
Ni Ni8 1 0.00078300 0.00078300 0.00000000 1
Ni Ni9 1 0.28225000 0.28225000 0.00000000 1
Ge Ge10 1 0.64912300 0.64912300 0.00000000 1
Ge Ge11 1 0.37640600 0.37640600 0.00000000 1
| # generated using pymatgen
data_YGa3NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20745400
_cell_length_b 4.20745400
_cell_length_c 24.11648999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3NiGe
_chemical_formula_sum 'Y4 Ga12 Ni4 Ge4'
_cell_volume 426.92624349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.34682800 1.0
Y Y1 1 0.00000000 0.00000000 0.14367200 1.0
Y Y2 1 0.00000000 0.00000000 0.84682800 1.0
Y Y3 1 0.50000000 0.50000000 0.64367200 1.0
Ga Ga4 1 0.50000000 0.00000000 0.23897100 1.0
Ga Ga5 1 0.00000000 0.50000000 0.23897100 1.0
Ga Ga6 1 0.50000000 0.00000000 0.44715400 1.0
Ga Ga7 1 0.00000000 0.50000000 0.44715400 1.0
Ga Ga8 1 0.00000000 0.50000000 0.05587800 1.0
Ga Ga9 1 0.50000000 0.00000000 0.05587800 1.0
Ga Ga10 1 0.00000000 0.50000000 0.73897100 1.0
Ga Ga11 1 0.50000000 0.00000000 0.73897100 1.0
Ga Ga12 1 0.00000000 0.50000000 0.94715400 1.0
Ga Ga13 1 0.50000000 0.00000000 0.94715400 1.0
Ga Ga14 1 0.50000000 0.00000000 0.55587800 1.0
Ga Ga15 1 0.00000000 0.50000000 0.55587800 1.0
Ni Ni16 1 0.00000000 0.00000000 0.00078300 1.0
Ni Ni17 1 0.00000000 0.00000000 0.28225000 1.0
Ni Ni18 1 0.50000000 0.50000000 0.50078300 1.0
Ni Ni19 1 0.50000000 0.50000000 0.78225000 1.0
Ge Ge20 1 0.50000000 0.50000000 0.14912300 1.0
Ge Ge21 1 0.00000000 0.00000000 0.37640600 1.0
Ge Ge22 1 0.00000000 0.00000000 0.64912300 1.0
Ge Ge23 1 0.50000000 0.50000000 0.87640600 1.0
| [
[
3.4077802530166537,
3.5099726697960727,
7.408072595070392
],
[
0.5781606235403277,
0.5954984877861162,
3.3639852569406696
],
[
3.034988363135901,
0.9904982816744812,
5.239010276444472
],
[
0.9004169803289013,
3.062921884694264,
5.239010276324838
],
[... | [
[
4.146656630942781,
0,
-0.7126766022473225
],
[
-0.1224861346712198,
4.144847206039565,
-0.7126766024865914
],
[
0,
0,
12.419847300000002
]
] | [
39,
39,
31,
31,
31,
31,
31,
31,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.519653 | 0 | 0.009122 | 107 | 107 | [
"Ga",
"Ge",
"Ni",
"Y"
] |
mp-3163 | mp-3163 | BaSnO3 | # generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18863400
_cell_length_b 4.18863400
_cell_length_c 4.18863400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnO3
_chemical_formula_sum 'Ba1 Sn1 O3'
_cell_volume 73.48813755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18863400
_cell_length_b 4.18863400
_cell_length_c 4.18863400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnO3
_chemical_formula_sum 'Ba1 Sn1 O3'
_cell_volume 73.48813755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.094317,
2.094317,
2.0943170000000007
],
[
0,
0,
0
],
[
-1.2823993052249438e-16,
2.094317,
1.2823993052249438e-16
],
[
0,
0,
2.094317
],
[
2.094317,
0,
1.2823993052249438e-16
]
] | [
[
4.188634,
0,
2.5647986104498876e-16
],
[
-2.5647986104498876e-16,
4.188634,
2.5647986104498876e-16
],
[
0,
0,
4.188634
]
] | [
56,
50,
8,
8,
8
] | [
1,
1,
1
] | -2.587469 | 0.3949 | 0 | 221 | 221 | [
"Ba",
"Sn",
"O"
] |
mp-1078168 | mp-1078168 | In2CuSe4 | # generated using pymatgen
data_In2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07766045
_cell_length_b 7.07766045
_cell_length_c 7.07766045
_cell_angle_alpha 132.10044847
_cell_angle_beta 132.10044847
_cell_angle_gamma 70.07042565
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuSe4
_chemical_formula_sum 'In2 Cu1 Se4'
_cell_volume 191.34677513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.61127400 0.66237800 0.53258900 1
Se Se4 1 0.12979000 0.07868500 0.46741100 1
Se Se5 1 0.92131500 0.38872600 0.05110500 1
Se Se6 1 0.33762200 0.87021000 0.94889500 1
| # generated using pymatgen
data_In2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74615000
_cell_length_b 5.74615000
_cell_length_c 11.59036799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuSe4
_chemical_formula_sum 'In4 Cu2 Se8'
_cell_volume 382.69354957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.25000000 1.0
In In2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.29184650 0.24074250 0.37053150 1.0
Se Se7 1 0.70815350 0.75925750 0.37053150 1.0
Se Se8 1 0.25925750 0.79184650 0.12946850 1.0
Se Se9 1 0.74074250 0.20815350 0.12946850 1.0
Se Se10 1 0.79184650 0.74074250 0.87053150 1.0
Se Se11 1 0.20815350 0.25925750 0.87053150 1.0
Se Se12 1 0.75925750 0.29184650 0.62946850 1.0
Se Se13 1 0.24074250 0.70815350 0.62946850 1.0
| [
[
2.1076695259442526,
2.5740976048907096,
-2.3325673799801447
],
[
3.6795427247130195,
1.2870488024453548,
1.2062628449947312
],
[
0,
0,
0
],
[
3.128530308569088,
0.405085740081651,
3.6356164291078685
],
[
-0.004694289420385672,
3.4100563948598... | [
[
5.251415923481787,
0,
-2.332567380030393
],
[
-1.0360768715932822,
5.148195209781421,
-2.332567379929897
],
[
0,
0,
7.07766045
]
] | [
49,
49,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.648575 | 0 | 0.044807 | 82 | 82 | [
"Cu",
"In",
"Se"
] |
mp-9744 | mp-9744 | BaAsPd | # generated using pymatgen
data_BaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39418539
_cell_length_b 4.39418539
_cell_length_c 4.83020700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999081
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAsPd
_chemical_formula_sum 'Ba1 As1 Pd1'
_cell_volume 80.77057347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.66666700 0.33333300 0.50000000 1
Pd Pd2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_BaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39418539
_cell_length_b 4.39418539
_cell_length_c 4.83020700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAsPd
_chemical_formula_sum 'Ba1 As1 Pd1'
_cell_volume 80.77056601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.487591272393696e-15,
2.5369840003174966,
2.4151035000000003
],
[
2.197093000191112,
1.2684920001587485,
2.4151035000000007
]
] | [
[
4.394186000382223,
0,
1.244771585433284e-15
],
[
-2.1970930001911095,
3.8054760004762453,
2.6906625363617816e-16
],
[
0,
0,
4.830207
]
] | [
56,
33,
46
] | [
1,
1,
1
] | -0.930454 | 0 | 0 | 187 | 187 | [
"Ba",
"As",
"Pd"
] |
mp-18720 | mp-18720 | Mn2CdO4 | # generated using pymatgen
data_Mn2CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92959148
_cell_length_b 5.92958934
_cell_length_c 6.51819215
_cell_angle_alpha 62.87966949
_cell_angle_beta 62.87965761
_cell_angle_gamma 89.87017386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CdO4
_chemical_formula_sum 'Mn4 Cd2 O8'
_cell_volume 175.33662085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.99999800 1
Mn Mn1 1 0.00000000 0.49999900 0.50000200 1
Mn Mn2 1 0.50000300 0.50000300 0.49999700 1
Mn Mn3 1 0.99999600 0.99999700 0.00000300 1
Cd Cd4 1 0.37499900 0.12500100 0.25000000 1
Cd Cd5 1 0.62500100 0.87499900 0.75000000 1
O O6 1 0.76664000 0.73344700 0.03276200 1
O O7 1 0.23377900 0.70060200 0.53276500 1
O O8 1 0.20060200 0.73377900 0.03276500 1
O O9 1 0.23336000 0.26655300 0.96723800 1
O O10 1 0.76622200 0.29939800 0.46723600 1
O O11 1 0.76655300 0.73336000 0.46723800 1
O O12 1 0.23344700 0.26664000 0.53276300 1
O O13 1 0.79939800 0.26622200 0.96723600 1
| # generated using pymatgen
data_Mn2CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92959041
_cell_length_b 5.92959041
_cell_length_c 9.97365525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CdO4
_chemical_formula_sum 'Mn8 Cd4 O16'
_cell_volume 350.67414183
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.25000000 0.12500000 1.0
Mn Mn1 1 0.75000000 0.00000000 0.87500000 1.0
Mn Mn2 1 0.25000000 0.00000000 0.87500000 1.0
Mn Mn3 1 0.50000000 0.25000000 0.62500000 1.0
Mn Mn4 1 0.50000000 0.75000000 0.62500000 1.0
Mn Mn5 1 0.25000000 0.50000000 0.37500000 1.0
Mn Mn6 1 0.75000000 0.50000000 0.37500000 1.0
Mn Mn7 1 0.00000000 0.75000000 0.12500000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd9 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.28302200 0.00000000 0.64138000 1.0
O O13 1 0.00000000 0.21697800 0.89138000 1.0
O O14 1 0.71697800 0.00000000 0.64138000 1.0
O O15 1 0.21697800 0.00000000 0.10862000 1.0
O O16 1 0.50000000 0.78302200 0.85862000 1.0
O O17 1 0.50000000 0.21697800 0.85862000 1.0
O O18 1 0.00000000 0.78302200 0.89138000 1.0
O O19 1 0.78302200 0.00000000 0.10862000 1.0
O O20 1 0.78302200 0.50000000 0.14138000 1.0
O O21 1 0.50000000 0.71697800 0.39138000 1.0
O O22 1 0.21697800 0.50000000 0.14138000 1.0
O O23 1 0.71697800 0.50000000 0.60862000 1.0
O O24 1 0.00000000 0.28302200 0.35862000 1.0
O O25 1 0.00000000 0.71697800 0.35862000 1.0
O O26 1 0.50000000 0.28302200 0.39138000 1.0
O O27 1 0.28302200 0.50000000 0.60862000 1.0
| [
[
-0.6941913024546229,
2.5483974702630294,
-1.346765117880591
],
[
-1.3883784397697616,
5.096779650171819,
0.5625344921948244
],
[
2.64132468760634,
0,
1.9094441186093278
],
[
5.282596549035884,
0,
3.8188565607568576
],
[
1.1132403429836313,
3.... | [
[
5.282617679506603,
0,
-2.6933261168772074
],
[
-1.3883798281495898,
5.0967847469565655,
-2.6935508974251507
],
[
0,
0,
6.512191440903919
]
] | [
25,
25,
25,
25,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.867667 | 0 | 0 | 141 | 141 | [
"Cd",
"Mn",
"O"
] |
mp-979980 | mp-979980 | VPd3 | # generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52677117
_cell_length_b 5.52677117
_cell_length_c 4.48802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999012
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V2 Pd6'
_cell_volume 118.72131996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
V V1 1 0.66666700 0.33333300 0.25000000 1
Pd Pd2 1 0.16946300 0.33892700 0.25000000 1
Pd Pd3 1 0.66107300 0.83053700 0.25000000 1
Pd Pd4 1 0.16946300 0.83053700 0.25000000 1
Pd Pd5 1 0.83053700 0.66107300 0.75000000 1
Pd Pd6 1 0.33892700 0.16946300 0.75000000 1
Pd Pd7 1 0.83053700 0.16946300 0.75000000 1
| # generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52677117
_cell_length_b 5.52677117
_cell_length_c 4.48802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V2 Pd6'
_cell_volume 118.72130794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
V V1 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd2 1 0.16946350 0.33892700 0.25000000 1.0
Pd Pd3 1 0.66107300 0.83053650 0.25000000 1.0
Pd Pd4 1 0.16946350 0.83053650 0.25000000 1.0
Pd Pd5 1 0.83053650 0.66107300 0.75000000 1.0
Pd Pd6 1 0.33892700 0.16946350 0.75000000 1.0
Pd Pd7 1 0.83053650 0.16946350 0.75000000 1.0
| [
[
1.1220057500000014,
3.1908831404250138,
-5.502311699143498e-7
],
[
3.3660172500000005,
1.5954415702125069,
2.763385309884416
],
[
3.3660172500000014,
3.9752197661987543,
-1.358505909537283
],
[
3.3660172500000005,
1.6222146752022426,
0.000002483653285861... | [
[
4.488023,
0,
2.748121500724851e-16
],
[
1.8324772970047396e-15,
4.78632471063752,
-2.7633864103467545
],
[
0,
0,
5.52677117
]
] | [
23,
23,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.251432 | 0 | 0 | 194 | 194 | [
"Pd",
"V"
] |
mp-1217528 | mp-1217528 | TbGaAg | # generated using pymatgen
data_TbGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72594995
_cell_length_b 5.72594995
_cell_length_c 7.23778234
_cell_angle_alpha 52.03278156
_cell_angle_beta 52.03278156
_cell_angle_gamma 47.41987104
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaAg
_chemical_formula_sum 'Tb2 Ga2 Ag2'
_cell_volume 129.41025190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46422800 0.46422800 0.29154000 1
Tb Tb1 1 0.53577200 0.53577200 0.70846000 1
Ga Ga2 1 0.15936200 0.15936200 0.88537800 1
Ga Ga3 1 0.84063800 0.84063800 0.11462200 1
Ag Ag4 1 0.82680600 0.82680600 0.72266300 1
Ag Ag5 1 0.17319400 0.17319400 0.27733700 1
| # generated using pymatgen
data_TbGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48527800
_cell_length_b 4.60488400
_cell_length_c 7.23778234
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.21587688
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaAg
_chemical_formula_sum 'Tb4 Ga4 Ag4'
_cell_volume 258.82050386
_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 0.46422800 0.00000000 0.70846000 1.0
Tb Tb1 1 0.53577200 0.00000000 0.29154000 1.0
Tb Tb2 1 0.96422800 0.50000000 0.70846000 1.0
Tb Tb3 1 0.03577200 0.50000000 0.29154000 1.0
Ga Ga4 1 0.15936200 0.00000000 0.11462200 1.0
Ga Ga5 1 0.84063800 0.00000000 0.88537800 1.0
Ga Ga6 1 0.65936200 0.50000000 0.11462200 1.0
Ga Ga7 1 0.34063800 0.50000000 0.88537800 1.0
Ag Ag8 1 0.32680600 0.50000000 0.27733700 1.0
Ag Ag9 1 0.67319400 0.50000000 0.72266300 1.0
Ag Ag10 1 0.82680600 0.00000000 0.27733700 1.0
Ag Ag11 1 0.17319400 0.00000000 0.72266300 1.0
| [
[
3.5020338555745125,
4.079075835488726,
3.518974267720404
],
[
2.7013069164655197,
1.1504817507399667,
5.387851527951065
],
[
2.2429370326006617,
4.1621944237642445,
6.457675722554565
],
[
3.9604037394393705,
1.06736316246445,
2.449150073116904
],
[
... | [
[
4.232737003381514,
0,
1.8135308384846713
],
[
1.9706037686585178,
5.229557586228693,
1.2469767717049833
],
[
0,
0,
5.846318185481814
]
] | [
65,
65,
31,
31,
47,
47
] | [
1,
1,
1
] | -0.484346 | 0 | 0.003313 | 12 | 12 | [
"Ag",
"Ga",
"Tb"
] |
mp-1208327 | mp-1208327 | TbAl3Ni2 | # generated using pymatgen
data_TbAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05939816
_cell_length_b 9.05939816
_cell_length_c 4.06054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000120
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3Ni2
_chemical_formula_sum 'Tb3 Al9 Ni6'
_cell_volume 288.61129823
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.50000000 1
Tb Tb1 1 0.66666700 0.33333300 0.50000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.29599500 0.00000000 0.50000000 1
Al Al7 1 0.70400500 0.00000000 0.50000000 1
Al Al8 1 0.00000000 0.29599500 0.50000000 1
Al Al9 1 0.00000000 0.70400500 0.50000000 1
Al Al10 1 0.70400500 0.70400500 0.50000000 1
Al Al11 1 0.29599500 0.29599500 0.50000000 1
Ni Ni12 1 0.18168300 0.36336700 0.00000000 1
Ni Ni13 1 0.81831700 0.63663300 0.00000000 1
Ni Ni14 1 0.63663300 0.81831700 0.00000000 1
Ni Ni15 1 0.36336700 0.18168300 0.00000000 1
Ni Ni16 1 0.18168300 0.81831700 0.00000000 1
Ni Ni17 1 0.81831700 0.18168300 0.00000000 1
| # generated using pymatgen
data_TbAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05939816
_cell_length_b 9.05939816
_cell_length_c 4.06054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3Ni2
_chemical_formula_sum 'Tb3 Al9 Ni6'
_cell_volume 288.61130147
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.29599500 0.00000000 0.50000000 1.0
Al Al7 1 0.70400500 0.00000000 0.50000000 1.0
Al Al8 1 0.00000000 0.29599500 0.50000000 1.0
Al Al9 1 0.00000000 0.70400500 0.50000000 1.0
Al Al10 1 0.70400500 0.70400500 0.50000000 1.0
Al Al11 1 0.29599500 0.29599500 0.50000000 1.0
Ni Ni12 1 0.18168350 0.36336700 0.00000000 1.0
Ni Ni13 1 0.81831650 0.63663300 0.00000000 1.0
Ni Ni14 1 0.63663300 0.81831650 0.00000000 1.0
Ni Ni15 1 0.36336700 0.18168350 0.00000000 1.0
Ni Ni16 1 0.18168350 0.81831650 0.00000000 1.0
Ni Ni17 1 0.81831650 0.18168350 0.00000000 1.0
| [
[
2.030271000000002,
5.230445903125471,
1.0954620245992775e-7
],
[
2.030271000000001,
2.6152229515627363,
4.529699134773102
],
[
0,
0,
0
],
[
4.060542000000002,
3.9228344273441027,
2.2648496221596526
],
[
7.844144126031505e-32,
1.55540381080137... | [
[
4.060542,
0,
2.4863648815516957e-16
],
[
3.003768219920531e-15,
7.845668854688205,
-4.529698915680696
],
[
0,
0,
9.05939816
]
] | [
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.65579 | 0 | 0 | 191 | 191 | [
"Al",
"Ni",
"Tb"
] |
mp-1080170 | mp-1080170 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25557865
_cell_length_b 3.25557865
_cell_length_c 36.33134500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001316
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 333.47895573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.71816300 1
Mo Mo1 1 0.66666700 0.33333300 0.28183700 1
W W2 1 0.33333300 0.66666700 0.09392100 1
W W3 1 0.66666700 0.33333300 0.90607900 1
Se Se4 1 0.33333300 0.66666700 0.32856800 1
Se Se5 1 0.66666700 0.33333300 0.67143200 1
Se Se6 1 0.66666700 0.33333300 0.76490600 1
Se Se7 1 0.33333300 0.66666700 0.23509400 1
S S8 1 0.33333300 0.66666700 0.94874300 1
S S9 1 0.66666700 0.33333300 0.05125700 1
S S10 1 0.66666700 0.33333300 0.13658800 1
S S11 1 0.33333300 0.66666700 0.86341200 1
| # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25557865
_cell_length_b 3.25557865
_cell_length_c 36.33134500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 333.47900042
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.71816300 1.0
Mo Mo1 1 0.66666667 0.33333333 0.28183700 1.0
W W2 1 0.33333333 0.66666667 0.09392100 1.0
W W3 1 0.66666667 0.33333333 0.90607900 1.0
Se Se4 1 0.33333333 0.66666667 0.32856800 1.0
Se Se5 1 0.66666667 0.33333333 0.67143200 1.0
Se Se6 1 0.66666667 0.33333333 0.76490600 1.0
Se Se7 1 0.33333333 0.66666667 0.23509400 1.0
S S8 1 0.33333333 0.66666667 0.94874300 1.0
S S9 1 0.66666667 0.33333333 0.05125700 1.0
S S10 1 0.66666667 0.33333333 0.13658800 1.0
S S11 1 0.33333333 0.66666667 0.86341200 1.0
| [
[
1.6277890012109937,
0.9398046672859643,
10.239517280765
],
[
2.8228489920423235e-16,
1.8796093345719287,
26.091827719235
],
[
1.6277890012109937,
0.9398046672859643,
32.919068746255
],
[
2.8228489920423235e-16,
1.8796093345719287,
3.4122762537449973
],... | [
[
3.2555780024219874,
0,
9.222301903524439e-16
],
[
-1.6277890012109937,
2.819414001857893,
1.9934669865474808e-16
],
[
0,
0,
36.331345
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.056276 | 1.0189 | 0.059701 | 164 | 164 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1183559 | mp-1183559 | CaLuHg2 | # generated using pymatgen
data_CaLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23719486
_cell_length_b 5.23719486
_cell_length_c 5.23719486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuHg2
_chemical_formula_sum 'Ca1 Lu1 Hg2'
_cell_volume 101.57368326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40651200
_cell_length_b 7.40651200
_cell_length_c 7.40651200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuHg2
_chemical_formula_sum 'Ca4 Lu4 Hg8'
_cell_volume 406.29473302
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.0236958622195242,
2.1380758484211304,
5.237194860000001
],
[
0,
0,
0
],
[
4.535543793329286,
3.2071137726316956,
7.85579229
],
[
1.5118479311097621,
1.0690379242105652,
2.618597430000001
]
] | [
[
4.535543793329287,
0,
2.61859743
],
[
1.5118479311097612,
4.276151696842261,
2.6185974300000003
],
[
0,
0,
5.23719486
]
] | [
20,
71,
80,
80
] | [
1,
1,
1
] | -0.502989 | 0 | 0.008972 | 225 | 225 | [
"Ca",
"Hg",
"Lu"
] |
mp-4483 | mp-4483 | AgAsSe2 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95631213
_cell_length_b 6.95631213
_cell_length_c 6.95631192
_cell_angle_alpha 32.77650276
_cell_angle_beta 32.77650276
_cell_angle_gamma 32.77650467
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsSe2
_chemical_formula_sum 'Ag1 As1 Se2'
_cell_volume 87.76195069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.74533600 0.74533600 0.74533600 1
Se Se3 1 0.25466400 0.25466400 0.25466400 1
| # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92537386
_cell_length_b 3.92537386
_cell_length_c 19.73035272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsSe2
_chemical_formula_sum 'Ag3 As3 Se6'
_cell_volume 263.28585826
_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
Ag Ag0 1 0.33333333 0.66666667 0.16666667 1.0
Ag Ag1 1 1.00000000 1.00000000 0.50000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.83333333 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.66666667 0.33333333 0.33333333 1.0
As As5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.66666667 0.33333333 0.07866933 1.0
Se Se7 1 0.00000000 0.00000000 0.25466400 1.0
Se Se8 1 0.33333333 0.66666667 0.41200267 1.0
Se Se9 1 0.66666667 0.33333333 0.58799733 1.0
Se Se10 1 0.00000000 0.00000000 0.74533600 1.0
Se Se11 1 0.33333333 0.66666667 0.92133067 1.0
| [
[
2.742990918660627,
1.6750556375395569,
4.5856793196447105
],
[
0,
0,
0
],
[
4.088899758701674,
2.4969585373223673,
6.96552071795294
],
[
1.3970820786195797,
0.8531527377567474,
2.205837921336481
]
] | [
[
3.765893098090043,
0,
1.1075233596447103
],
[
1.7200887392312108,
3.3501112750791138,
1.1075233596447103
],
[
0,
0,
6.95631192
]
] | [
47,
33,
34,
34
] | [
1,
1,
1
] | -0.298321 | 0 | 0.048831 | 166 | 166 | [
"Ag",
"As",
"Se"
] |
mp-1227759 | mp-1227759 | Ca3NdMn4O12 | # generated using pymatgen
data_Ca3NdMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68983400
_cell_length_b 5.38744600
_cell_length_c 5.44207013
_cell_angle_alpha 89.73518058
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3NdMn4O12
_chemical_formula_sum 'Ca3 Nd1 Mn4 O12'
_cell_volume 225.45475018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00669200 0.04282500 1
Ca Ca1 1 0.00000000 0.50647000 0.45864100 1
Ca Ca2 1 0.00000000 0.99328900 0.96209200 1
Nd Nd3 1 0.50000000 0.49039100 0.54246200 1
Mn Mn4 1 0.24646700 0.99858200 0.49988800 1
Mn Mn5 1 0.75335500 0.50080500 0.00144500 1
Mn Mn6 1 0.75353300 0.99858200 0.49988800 1
Mn Mn7 1 0.24664500 0.50080500 0.00144500 1
O O8 1 0.29497300 0.21284300 0.78670100 1
O O9 1 0.71286600 0.29163300 0.29036300 1
O O10 1 0.78872000 0.79453200 0.20663000 1
O O11 1 0.21435300 0.70163800 0.70325400 1
O O12 1 0.21128000 0.79453200 0.20663000 1
O O13 1 0.78564700 0.70163800 0.70325400 1
O O14 1 0.70502700 0.21284300 0.78670100 1
O O15 1 0.28713400 0.29163300 0.29036300 1
O O16 1 0.50000000 0.57422500 0.98880200 1
O O17 1 0.50000000 0.93099600 0.48409900 1
O O18 1 0.00000000 0.42354500 0.01932800 1
O O19 1 0.00000000 0.07433000 0.52519000 1
| # generated using pymatgen
data_Ca3NdMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38744600
_cell_length_b 7.68983400
_cell_length_c 5.44207013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26481942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3NdMn4O12
_chemical_formula_sum 'Ca3 Nd1 Mn4 O12'
_cell_volume 225.45475025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99330800 0.50000000 0.04282500 1.0
Ca Ca1 1 0.49353000 0.00000000 0.45864100 1.0
Ca Ca2 1 0.00671100 0.00000000 0.96209200 1.0
Nd Nd3 1 0.50960900 0.50000000 0.54246200 1.0
Mn Mn4 1 0.00141800 0.75353300 0.49988800 1.0
Mn Mn5 1 0.49919500 0.24664500 0.00144500 1.0
Mn Mn6 1 0.00141800 0.24646700 0.49988800 1.0
Mn Mn7 1 0.49919500 0.75335500 0.00144500 1.0
O O8 1 0.78715700 0.70502700 0.78670100 1.0
O O9 1 0.70836700 0.28713400 0.29036300 1.0
O O10 1 0.20546800 0.21128000 0.20663000 1.0
O O11 1 0.29836200 0.78564700 0.70325400 1.0
O O12 1 0.20546800 0.78872000 0.20663000 1.0
O O13 1 0.29836200 0.21435300 0.70325400 1.0
O O14 1 0.78715700 0.29497300 0.78670100 1.0
O O15 1 0.70836700 0.71286600 0.29036300 1.0
O O16 1 0.42577500 0.50000000 0.98880200 1.0
O O17 1 0.06900400 0.50000000 0.48409900 1.0
O O18 1 0.57645500 0.00000000 0.01932800 1.0
O O19 1 0.92567000 0.00000000 0.52519000 1.0
| [
[
0.03712996584366609,
0.23305416397200787,
3.844917
],
[
2.7401159725501985,
2.49592982646318,
3.1991058052131833e-16
],
[
5.375490349670445,
5.235716210721703,
7.689834000000001
],
[
2.6555995779031,
2.9520847144561198,
3.8449170000000006
],
[
5.... | [
[
5.387446000000001,
0,
3.298859249739606e-16
],
[
0.025152999688641743,
5.442012001681444,
3.33230688271996e-16
],
[
0,
0,
7.689834
]
] | [
20,
20,
20,
60,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.632763 | 0 | 0.011488 | 6 | 6 | [
"Ca",
"Mn",
"Nd",
"O"
] |
mp-1222763 | mp-1222763 | LaSmB12 | # generated using pymatgen
data_LaSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13544400
_cell_length_b 4.13544400
_cell_length_c 8.27450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmB12
_chemical_formula_sum 'La1 Sm1 B12'
_cell_volume 141.50964736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.19928400 0.50000000 0.24893800 1
B B3 1 0.19928400 0.50000000 0.75106200 1
B B4 1 0.50000000 0.50000000 0.39930900 1
B B5 1 0.50000000 0.50000000 0.90066200 1
B B6 1 0.50000000 0.19928400 0.24893800 1
B B7 1 0.50000000 0.19928400 0.75106200 1
B B8 1 0.50000000 0.50000000 0.09933800 1
B B9 1 0.50000000 0.50000000 0.60069100 1
B B10 1 0.50000000 0.80071600 0.24893800 1
B B11 1 0.50000000 0.80071600 0.75106200 1
B B12 1 0.80071600 0.50000000 0.24893800 1
B B13 1 0.80071600 0.50000000 0.75106200 1
| # generated using pymatgen
data_LaSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13544400
_cell_length_b 4.13544400
_cell_length_c 8.27450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmB12
_chemical_formula_sum 'La1 Sm1 B12'
_cell_volume 141.50964736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.19928400 0.50000000 0.24893800 1.0
B B3 1 0.19928400 0.50000000 0.75106200 1.0
B B4 1 0.50000000 0.50000000 0.39930900 1.0
B B5 1 0.50000000 0.50000000 0.90066200 1.0
B B6 1 0.50000000 0.19928400 0.24893800 1.0
B B7 1 0.50000000 0.19928400 0.75106200 1.0
B B8 1 0.50000000 0.50000000 0.09933800 1.0
B B9 1 0.50000000 0.50000000 0.60069100 1.0
B B10 1 0.50000000 0.80071600 0.24893800 1.0
B B11 1 0.50000000 0.80071600 0.75106200 1.0
B B12 1 0.80071600 0.50000000 0.24893800 1.0
B B13 1 0.80071600 0.50000000 0.75106200 1.0
| [
[
0,
0,
4.13725
],
[
0,
0,
0
],
[
0.8241278220959998,
2.067722,
2.059837481
],
[
0.8241278220959998,
2.067722,
6.214662519
],
[
2.067722,
2.067722,
3.3040823205000005
],
[
2.067722,
2.067722,
7.452527719
],
[
2.06772... | [
[
4.135444,
0,
2.5322291288265633e-16
],
[
-2.5322291288265633e-16,
4.135444,
2.5322291288265633e-16
],
[
0,
0,
8.2745
]
] | [
57,
62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.506932 | 0 | 0.001679 | 123 | 123 | [
"B",
"La",
"Sm"
] |
mp-570482 | mp-570482 | Ba(AlGe)2 | # generated using pymatgen
data_Ba(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32474900
_cell_length_b 10.29351800
_cell_length_c 11.08905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlGe)2
_chemical_formula_sum 'Ba4 Al8 Ge8'
_cell_volume 493.65001579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25182900 0.67490100 1
Ba Ba1 1 0.75000000 0.75182900 0.82509900 1
Ba Ba2 1 0.25000000 0.74817100 0.32509900 1
Ba Ba3 1 0.25000000 0.24817100 0.17490100 1
Al Al4 1 0.25000000 0.04290900 0.88159400 1
Al Al5 1 0.75000000 0.89886100 0.54699900 1
Al Al6 1 0.75000000 0.45709100 0.38159400 1
Al Al7 1 0.75000000 0.39886100 0.95300100 1
Al Al8 1 0.25000000 0.60113900 0.04699900 1
Al Al9 1 0.25000000 0.54290900 0.61840600 1
Al Al10 1 0.75000000 0.95709100 0.11840600 1
Al Al11 1 0.25000000 0.10113900 0.45300100 1
Ge Ge12 1 0.25000000 0.35437100 0.45974600 1
Ge Ge13 1 0.75000000 0.64562900 0.54025400 1
Ge Ge14 1 0.25000000 0.47564500 0.84321300 1
Ge Ge15 1 0.75000000 0.52435500 0.15678700 1
Ge Ge16 1 0.75000000 0.02435500 0.34321300 1
Ge Ge17 1 0.25000000 0.85437100 0.04025400 1
Ge Ge18 1 0.25000000 0.97564500 0.65678700 1
Ge Ge19 1 0.75000000 0.14562900 0.95974600 1
| # generated using pymatgen
data_Ba(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32474900
_cell_length_b 10.29351800
_cell_length_c 11.08905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlGe)2
_chemical_formula_sum 'Ba4 Al8 Ge8'
_cell_volume 493.65001579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25182900 0.32509900 1.0
Ba Ba1 1 0.75000000 0.75182900 0.17490100 1.0
Ba Ba2 1 0.25000000 0.74817100 0.67490100 1.0
Ba Ba3 1 0.25000000 0.24817100 0.82509900 1.0
Al Al4 1 0.25000000 0.04290900 0.11840600 1.0
Al Al5 1 0.75000000 0.89886100 0.45300100 1.0
Al Al6 1 0.75000000 0.45709100 0.61840600 1.0
Al Al7 1 0.75000000 0.39886100 0.04699900 1.0
Al Al8 1 0.25000000 0.60113900 0.95300100 1.0
Al Al9 1 0.25000000 0.54290900 0.38159400 1.0
Al Al10 1 0.75000000 0.95709100 0.88159400 1.0
Al Al11 1 0.25000000 0.10113900 0.54699900 1.0
Ge Ge12 1 0.25000000 0.35437100 0.54025400 1.0
Ge Ge13 1 0.75000000 0.64562900 0.45974600 1.0
Ge Ge14 1 0.25000000 0.47564500 0.15678700 1.0
Ge Ge15 1 0.75000000 0.52435500 0.84321300 1.0
Ge Ge16 1 0.75000000 0.02435500 0.65678700 1.0
Ge Ge17 1 0.25000000 0.85437100 0.95974600 1.0
Ge Ge18 1 0.25000000 0.97564500 0.34321300 1.0
Ge Ge19 1 0.75000000 0.14562900 0.04025400 1.0
| [
[
3.2435617499999996,
2.5922063444220003,
7.4840122838520005
],
[
3.243561749999999,
7.738965344422001,
9.149565716148002
],
[
1.0811872499999995,
7.701311655578,
3.605039716148001
],
[
1.0811872499999997,
2.554552655578,
1.9394862838520004
],
[
1.... | [
[
4.324749,
0,
2.648145009982858e-16
],
[
-6.302961935332832e-16,
10.293518,
6.302961935332832e-16
],
[
0,
0,
11.089052
]
] | [
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.396579 | 0 | 0 | 62 | 62 | [
"Al",
"Ba",
"Ge"
] |
mp-1210797 | mp-1210797 | Li2MgGeO4 | # generated using pymatgen
data_Li2MgGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09165800
_cell_length_b 5.55182800
_cell_length_c 6.35494300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgGeO4
_chemical_formula_sum 'Li4 Mg2 Ge2 O8'
_cell_volume 179.64158878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50233600 0.83300900 0.25052200 1
Li Li1 1 0.00233600 0.16699100 0.24947800 1
Li Li2 1 0.00233600 0.16699100 0.75052200 1
Li Li3 1 0.50233600 0.83300900 0.74947800 1
Mg Mg4 1 0.50052400 0.33625100 0.00000000 1
Mg Mg5 1 0.00052400 0.66374900 0.50000000 1
Ge Ge6 1 0.00679000 0.67423300 0.00000000 1
Ge Ge7 1 0.50679000 0.32576700 0.50000000 1
O O8 1 0.89186600 0.36904400 0.00000000 1
O O9 1 0.39186600 0.63095600 0.50000000 1
O O10 1 0.89577400 0.82382300 0.23174900 1
O O11 1 0.39577400 0.17617700 0.26825100 1
O O12 1 0.39577400 0.17617700 0.73174900 1
O O13 1 0.89577400 0.82382300 0.76825100 1
O O14 1 0.35710000 0.66977500 0.00000000 1
O O15 1 0.85710000 0.33022500 0.50000000 1
| # generated using pymatgen
data_Li2MgGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09165800
_cell_length_b 5.55182800
_cell_length_c 6.35494300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgGeO4
_chemical_formula_sum 'Li4 Mg2 Ge2 O8'
_cell_volume 179.64158878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50233600 0.83300900 0.74947800 1.0
Li Li1 1 0.00233600 0.16699100 0.75052200 1.0
Li Li2 1 0.00233600 0.16699100 0.24947800 1.0
Li Li3 1 0.50233600 0.83300900 0.25052200 1.0
Mg Mg4 1 0.50052400 0.33625100 0.00000000 1.0
Mg Mg5 1 0.00052400 0.66374900 0.50000000 1.0
Ge Ge6 1 0.00679000 0.67423300 0.00000000 1.0
Ge Ge7 1 0.50679000 0.32576700 0.50000000 1.0
O O8 1 0.89186600 0.36904400 0.00000000 1.0
O O9 1 0.39186600 0.63095600 0.50000000 1.0
O O10 1 0.89577400 0.82382300 0.76825100 1.0
O O11 1 0.39577400 0.17617700 0.73174900 1.0
O O12 1 0.39577400 0.17617700 0.26825100 1.0
O O13 1 0.89577400 0.82382300 0.23174900 1.0
O O14 1 0.35710000 0.66977500 0.00000000 1.0
O O15 1 0.85710000 0.33022500 0.50000000 1.0
| [
[
2.5577231130879996,
4.624722690452001,
1.5920530302460005
],
[
0.011894113087999942,
0.9271053095480001,
1.585418469754
],
[
0.011894113087999942,
0.9271053095480001,
4.769524530246
],
[
2.5577231130879996,
4.624722690452001,
4.762889969754
],
[
... | [
[
5.091658,
0,
3.1177413360265067e-16
],
[
-3.399514194808326e-16,
5.551828,
3.399514194808326e-16
],
[
0,
0,
6.354943
]
] | [
3,
3,
3,
3,
12,
12,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.528208 | 3.7673 | 0 | 31 | 31 | [
"Ge",
"Li",
"Mg",
"O"
] |
mp-1227486 | mp-1227486 | BiSbS3 | # generated using pymatgen
data_BiSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96888500
_cell_length_b 11.20558400
_cell_length_c 11.86769200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbS3
_chemical_formula_sum 'Bi4 Sb4 S12'
_cell_volume 527.79986815
_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 0.16977100 0.51571600 1
Bi Bi1 1 0.25000000 0.33022900 0.01571600 1
Bi Bi2 1 0.75000000 0.83022900 0.48428400 1
Bi Bi3 1 0.75000000 0.66977100 0.98428400 1
Sb Sb4 1 0.75000000 0.46180700 0.64622200 1
Sb Sb5 1 0.75000000 0.03819300 0.14622200 1
Sb Sb6 1 0.25000000 0.53819300 0.35377800 1
Sb Sb7 1 0.25000000 0.96180700 0.85377800 1
S S8 1 0.25000000 0.62542800 0.54627700 1
S S9 1 0.25000000 0.87457200 0.04627700 1
S S10 1 0.75000000 0.37457200 0.45372300 1
S S11 1 0.75000000 0.12542800 0.95372300 1
S S12 1 0.75000000 0.05615200 0.62245500 1
S S13 1 0.75000000 0.44384800 0.12245500 1
S S14 1 0.25000000 0.94384800 0.37754500 1
S S15 1 0.25000000 0.55615200 0.87754500 1
S S16 1 0.25000000 0.31318200 0.70233400 1
S S17 1 0.25000000 0.18681800 0.20233400 1
S S18 1 0.75000000 0.68681800 0.29766600 1
S S19 1 0.75000000 0.81318200 0.79766600 1
| # generated using pymatgen
data_BiSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96888500
_cell_length_b 11.20558400
_cell_length_c 11.86769200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbS3
_chemical_formula_sum 'Bi4 Sb4 S12'
_cell_volume 527.79986815
_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 0.16977100 0.51571600 1.0
Bi Bi1 1 0.25000000 0.33022900 0.01571600 1.0
Bi Bi2 1 0.75000000 0.83022900 0.48428400 1.0
Bi Bi3 1 0.75000000 0.66977100 0.98428400 1.0
Sb Sb4 1 0.75000000 0.46180700 0.64622200 1.0
Sb Sb5 1 0.75000000 0.03819300 0.14622200 1.0
Sb Sb6 1 0.25000000 0.53819300 0.35377800 1.0
Sb Sb7 1 0.25000000 0.96180700 0.85377800 1.0
S S8 1 0.25000000 0.62542800 0.54627700 1.0
S S9 1 0.25000000 0.87457200 0.04627700 1.0
S S10 1 0.75000000 0.37457200 0.45372300 1.0
S S11 1 0.75000000 0.12542800 0.95372300 1.0
S S12 1 0.75000000 0.05615200 0.62245500 1.0
S S13 1 0.75000000 0.44384800 0.12245500 1.0
S S14 1 0.25000000 0.94384800 0.37754500 1.0
S S15 1 0.25000000 0.55615200 0.87754500 1.0
S S16 1 0.25000000 0.31318200 0.70233400 1.0
S S17 1 0.25000000 0.18681800 0.20233400 1.0
S S18 1 0.75000000 0.68681800 0.29766600 1.0
S S19 1 0.75000000 0.81318200 0.79766600 1.0
| [
[
0.9922212499999999,
1.902383201264,
6.120358647472
],
[
0.9922212499999998,
3.700408798736,
0.1865126474720003
],
[
2.9766637499999997,
9.303200798736,
5.747333352528001
],
[
2.9766637499999997,
7.505175201264,
11.681179352528002
],
[
2.976663749... | [
[
3.968885,
0,
2.4302411557169716e-16
],
[
-6.861441289088397e-16,
11.205584,
6.861441289088397e-16
],
[
0,
0,
11.867692
]
] | [
83,
83,
83,
83,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.595231 | 1.3484 | 0.002304 | 62 | 62 | [
"Bi",
"S",
"Sb"
] |
mp-1189938 | mp-1189938 | Ho3Ru | # generated using pymatgen
data_Ho3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24906800
_cell_length_b 7.29095800
_cell_length_c 9.13379500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Ru
_chemical_formula_sum 'Ho12 Ru4'
_cell_volume 416.15115757
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33046400 0.67586700 0.06488900 1
Ho Ho1 1 0.16953600 0.17586700 0.43511100 1
Ho Ho2 1 0.66953600 0.32413300 0.56488900 1
Ho Ho3 1 0.83046400 0.82413300 0.93511100 1
Ho Ho4 1 0.66953600 0.32413300 0.93511100 1
Ho Ho5 1 0.83046400 0.82413300 0.56488900 1
Ho Ho6 1 0.33046400 0.67586700 0.43511100 1
Ho Ho7 1 0.16953600 0.17586700 0.06488900 1
Ho Ho8 1 0.86440800 0.53890600 0.25000000 1
Ho Ho9 1 0.63559200 0.03890600 0.25000000 1
Ho Ho10 1 0.13559200 0.46109500 0.75000000 1
Ho Ho11 1 0.36440800 0.96109400 0.75000000 1
Ru Ru12 1 0.04150600 0.88238500 0.25000000 1
Ru Ru13 1 0.45849400 0.38238500 0.25000000 1
Ru Ru14 1 0.95849400 0.11761500 0.75000000 1
Ru Ru15 1 0.54150600 0.61761500 0.75000000 1
| # generated using pymatgen
data_Ho3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24906800
_cell_length_b 7.29095800
_cell_length_c 9.13379500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Ru
_chemical_formula_sum 'Ho12 Ru4'
_cell_volume 416.15115757
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33046400 0.67586700 0.06488900 1.0
Ho Ho1 1 0.16953600 0.17586700 0.43511100 1.0
Ho Ho2 1 0.66953600 0.32413300 0.56488900 1.0
Ho Ho3 1 0.83046400 0.82413300 0.93511100 1.0
Ho Ho4 1 0.66953600 0.32413300 0.93511100 1.0
Ho Ho5 1 0.83046400 0.82413300 0.56488900 1.0
Ho Ho6 1 0.33046400 0.67586700 0.43511100 1.0
Ho Ho7 1 0.16953600 0.17586700 0.06488900 1.0
Ho Ho8 1 0.86440800 0.53890600 0.25000000 1.0
Ho Ho9 1 0.63559200 0.03890600 0.25000000 1.0
Ho Ho10 1 0.13559200 0.46109400 0.75000000 1.0
Ho Ho11 1 0.36440800 0.96109400 0.75000000 1.0
Ru Ru12 1 0.04150600 0.88238500 0.25000000 1.0
Ru Ru13 1 0.45849400 0.38238500 0.25000000 1.0
Ru Ru14 1 0.95849400 0.11761500 0.75000000 1.0
Ru Ru15 1 0.54150600 0.61761500 0.75000000 1.0
| [
[
2.0650920075519994,
4.927717910586,
0.5926828237550004
],
[
1.059441992448,
1.282238910586,
3.974214676245
],
[
4.1839759924480004,
2.363240089414,
5.159580323755
],
[
5.189626007552,
6.008719089414,
8.541112176245
],
[
4.1839759924480004,
2.... | [
[
6.249068,
0,
3.826450561927076e-16
],
[
-4.464424188708894e-16,
7.290958,
4.464424188708894e-16
],
[
0,
0,
9.133795
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.337614 | 0 | 0 | 62 | 62 | [
"Ho",
"Ru"
] |
mp-5436 | mp-5436 | FeCo2Si | # generated using pymatgen
data_FeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97694956
_cell_length_b 3.97694956
_cell_length_c 3.97694956
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo2Si
_chemical_formula_sum 'Fe1 Co2 Si1'
_cell_volume 44.47697577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_FeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62425600
_cell_length_b 5.62425600
_cell_length_c 5.62425600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo2Si
_chemical_formula_sum 'Fe4 Co8 Si4'
_cell_volume 177.90790353
_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 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.25000000 0.25000000 0.25000000 1.0
Co Co10 1 0.25000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.1480464495097815,
0.8117914295655055,
1.9884747799999993
],
[
3.4441393485293452,
2.435374288696518,
5.965424339999998
],
[
2.296092899019563,
1.6235828591310117,
3.9769495599999987
]
] | [
[
3.4441393485293457,
0,
1.9884747799999996
],
[
1.1480464495097813,
3.247165718262025,
1.9884747799999993
],
[
0,
0,
3.9769495599999996
]
] | [
26,
27,
27,
14
] | [
1,
1,
1
] | -0.344625 | 0 | 0.007117 | 225 | 225 | [
"Fe",
"Co",
"Si"
] |
mp-20856 | mp-20856 | Eu(FeP3)4 | # generated using pymatgen
data_Eu(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76394253
_cell_length_b 6.76394269
_cell_length_c 6.76394300
_cell_angle_alpha 109.47122455
_cell_angle_beta 109.47122504
_cell_angle_gamma 109.47121574
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(FeP3)4
_chemical_formula_sum 'Eu1 Fe4 P12'
_cell_volume 238.21980149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
P P5 1 0.49607700 0.84924500 0.64683200 1
P P6 1 0.20241400 0.84924500 0.35316800 1
P P7 1 0.79758600 0.15075500 0.64683200 1
P P8 1 0.15075500 0.35316800 0.50392300 1
P P9 1 0.35316800 0.50392300 0.15075500 1
P P10 1 0.50392300 0.15075500 0.35316800 1
P P11 1 0.15075500 0.64683200 0.79758600 1
P P12 1 0.35316800 0.20241400 0.84924500 1
P P13 1 0.84924500 0.64683200 0.49607700 1
P P14 1 0.64683200 0.79758600 0.15075500 1
P P15 1 0.84924500 0.35316800 0.20241400 1
P P16 1 0.64683200 0.49607700 0.84924500 1
| # generated using pymatgen
data_Eu(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81032821
_cell_length_b 7.81032821
_cell_length_c 7.81032821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(FeP3)4
_chemical_formula_sum 'Eu2 Fe8 P24'
_cell_volume 476.43960273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe2 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
P P10 1 0.64683200 0.00000000 0.15075500 1.0
P P11 1 0.35316800 0.00000000 0.15075500 1.0
P P12 1 0.14683200 0.50000000 0.34924500 1.0
P P13 1 0.15075500 0.35316800 0.00000000 1.0
P P14 1 0.00000000 0.15075500 0.64683200 1.0
P P15 1 0.85316800 0.50000000 0.34924500 1.0
P P16 1 0.15075500 0.64683200 0.00000000 1.0
P P17 1 0.50000000 0.34924500 0.14683200 1.0
P P18 1 0.34924500 0.14683200 0.50000000 1.0
P P19 1 0.00000000 0.15075500 0.35316800 1.0
P P20 1 0.34924500 0.85316800 0.50000000 1.0
P P21 1 0.50000000 0.34924500 0.85316800 1.0
P P22 1 0.14683200 0.50000000 0.65075500 1.0
P P23 1 0.85316800 0.50000000 0.65075500 1.0
P P24 1 0.64683200 0.00000000 0.84924500 1.0
P P25 1 0.65075500 0.85316800 0.50000000 1.0
P P26 1 0.50000000 0.65075500 0.14683200 1.0
P P27 1 0.35316800 0.00000000 0.84924500 1.0
P P28 1 0.65075500 0.14683200 0.50000000 1.0
P P29 1 0.00000000 0.84924500 0.64683200 1.0
P P30 1 0.84924500 0.64683200 0.00000000 1.0
P P31 1 0.50000000 0.65075500 0.85316800 1.0
P P32 1 0.84924500 0.35316800 0.00000000 1.0
P P33 1 0.00000000 0.84924500 0.35316800 1.0
| [
[
0,
0,
0
],
[
2.6073323862898282e-17,
4.516032678848511e-17,
3.381971265
],
[
1.594276474967195,
2.761368169984807,
1.1273240785032428
],
[
4.782829498595309,
2.761368169984807,
-3.3819708637089354
],
[
3.1885530236281134,
2.2335899964945084e-... | [
[
6.377106047256227,
0,
-2.2546473544243564
],
[
-3.188553097321837,
5.522736339969614,
-2.254647018569158
],
[
0,
0,
6.76394253
]
] | [
63,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.560845 | 0 | 0 | 204 | 204 | [
"Eu",
"Fe",
"P"
] |
mp-684983 | mp-684983 | Ba3LaIn(WO6)2 | # generated using pymatgen
data_Ba3LaIn(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90649523
_cell_length_b 9.90649523
_cell_length_c 9.90649475
_cell_angle_alpha 34.12813236
_cell_angle_beta 34.12813236
_cell_angle_gamma 34.12813028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaIn(WO6)2
_chemical_formula_sum 'Ba3 La1 In1 W2 O12'
_cell_volume 272.84124017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71051900 0.71051900 0.71051900 1
Ba Ba1 1 0.28837500 0.28837500 0.28837500 1
Ba Ba2 1 0.13157900 0.13157900 0.13157900 1
La La3 1 0.85871000 0.85871000 0.85871000 1
In In4 1 0.99966300 0.99966300 0.99966300 1
W W5 1 0.57718800 0.57718800 0.57718800 1
W W6 1 0.42348800 0.42348800 0.42348800 1
O O7 1 0.78152000 0.78152000 0.30045500 1
O O8 1 0.30045500 0.78152000 0.78152000 1
O O9 1 0.78152000 0.30045500 0.78152000 1
O O10 1 0.38118700 0.86654000 0.38118700 1
O O11 1 0.38118700 0.38118700 0.86654000 1
O O12 1 0.86654000 0.38118700 0.38118700 1
O O13 1 0.62273000 0.62273000 0.13265200 1
O O14 1 0.13265200 0.62273000 0.62273000 1
O O15 1 0.62273000 0.13265200 0.62273000 1
O O16 1 0.22153500 0.69688900 0.22153500 1
O O17 1 0.22153500 0.22153500 0.69688900 1
O O18 1 0.69688900 0.22153500 0.22153500 1
| # generated using pymatgen
data_Ba3LaIn(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81394010
_cell_length_b 5.81394010
_cell_length_c 27.96143954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaIn(WO6)2
_chemical_formula_sum 'Ba9 La3 In3 W6 O36'
_cell_volume 818.52371111
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.28948100 1.0
Ba Ba1 1 0.66666667 0.33333333 0.04495833 1.0
Ba Ba2 1 0.66666667 0.33333333 0.20175433 1.0
Ba Ba3 1 0.66666667 0.33333333 0.62281433 1.0
Ba Ba4 1 0.33333333 0.66666667 0.37829167 1.0
Ba Ba5 1 0.33333333 0.66666667 0.53508767 1.0
Ba Ba6 1 0.33333333 0.66666667 0.95614767 1.0
Ba Ba7 1 0.00000000 0.00000000 0.71162500 1.0
Ba Ba8 1 0.00000000 0.00000000 0.86842100 1.0
La La9 1 0.00000000 0.00000000 0.14129000 1.0
La La10 1 0.66666667 0.33333333 0.47462333 1.0
La La11 1 0.33333333 0.66666667 0.80795667 1.0
In In12 1 0.00000000 0.00000000 0.00033700 1.0
In In13 1 0.66666667 0.33333333 0.33367033 1.0
In In14 1 0.33333333 0.66666667 0.66700367 1.0
W W15 1 0.33333333 0.66666667 0.08947867 1.0
W W16 1 0.33333333 0.66666667 0.24317867 1.0
W W17 1 0.00000000 0.00000000 0.42281200 1.0
W W18 1 0.00000000 0.00000000 0.57651200 1.0
W W19 1 0.66666667 0.33333333 0.75614533 1.0
W W20 1 0.66666667 0.33333333 0.90984533 1.0
O O21 1 0.17297833 0.34595667 0.04550167 1.0
O O22 1 0.17297833 0.82702167 0.04550167 1.0
O O23 1 0.65404333 0.82702167 0.04550167 1.0
O O24 1 0.00976467 0.50488233 0.12369533 1.0
O O25 1 0.49511767 0.99023533 0.12369533 1.0
O O26 1 0.49511767 0.50488233 0.12369533 1.0
O O27 1 0.16997400 0.33994800 0.20729600 1.0
O O28 1 0.16997400 0.83002600 0.20729600 1.0
O O29 1 0.66005200 0.83002600 0.20729600 1.0
O O30 1 0.01643067 0.50821533 0.28668033 1.0
O O31 1 0.49178467 0.98356933 0.28668033 1.0
O O32 1 0.49178467 0.50821533 0.28668033 1.0
O O33 1 0.83964500 0.67929000 0.37883500 1.0
O O34 1 0.83964500 0.16035500 0.37883500 1.0
O O35 1 0.32071000 0.16035500 0.37883500 1.0
O O36 1 0.67643133 0.83821567 0.45702867 1.0
O O37 1 0.16178433 0.32356867 0.45702867 1.0
O O38 1 0.16178433 0.83821567 0.45702867 1.0
O O39 1 0.83664067 0.67328133 0.54062933 1.0
O O40 1 0.83664067 0.16335933 0.54062933 1.0
O O41 1 0.32671867 0.16335933 0.54062933 1.0
O O42 1 0.68309733 0.84154867 0.62001367 1.0
O O43 1 0.15845133 0.31690267 0.62001367 1.0
O O44 1 0.15845133 0.84154867 0.62001367 1.0
O O45 1 0.50631167 0.01262333 0.71216833 1.0
O O46 1 0.50631167 0.49368833 0.71216833 1.0
O O47 1 0.98737667 0.49368833 0.71216833 1.0
O O48 1 0.34309800 0.17154900 0.79036200 1.0
O O49 1 0.82845100 0.65690200 0.79036200 1.0
O O50 1 0.82845100 0.17154900 0.79036200 1.0
O O51 1 0.50330733 0.00661467 0.87396267 1.0
O O52 1 0.50330733 0.49669267 0.87396267 1.0
O O53 1 0.99338533 0.49669267 0.87396267 1.0
O O54 1 0.34976400 0.17488200 0.95334700 1.0
O O55 1 0.82511800 0.65023600 0.95334700 1.0
O O56 1 0.82511800 0.17488200 0.95334700 1.0
| [
[
5.737549952806541,
3.5208504129060096,
11.027583629144784
],
[
2.3286723756023218,
1.4289909739525197,
2.320101083484223
],
[
1.0625206155505085,
0.6520163098801859,
6.444994646847926
],
[
6.93421501743726,
4.255184531401016,
7.129065158976982
],
[
... | [
[
5.55799463397821,
0,
1.7060469945001702
],
[
2.517158814144275,
4.955321972960624,
1.7060469945001702
],
[
0,
0,
9.90649475
]
] | [
56,
56,
56,
57,
49,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.791109 | 3.0502 | 0.06644 | 160 | 160 | [
"Ba",
"In",
"La",
"O",
"W"
] |
mp-22323 | mp-22323 | In2O3 | # generated using pymatgen
data_In2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87940624
_cell_length_b 5.87940624
_cell_length_c 5.87940685
_cell_angle_alpha 56.72063185
_cell_angle_beta 56.72063185
_cell_angle_gamma 56.72062773
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2O3
_chemical_formula_sum 'In4 O6'
_cell_volume 132.82808995
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.14278500 0.14278500 0.14278500 1
In In1 1 0.35721500 0.35721500 0.35721500 1
In In2 1 0.64278500 0.64278500 0.64278500 1
In In3 1 0.85721500 0.85721500 0.85721500 1
O O4 1 0.95327900 0.25000000 0.54672100 1
O O5 1 0.75000000 0.45327900 0.04672100 1
O O6 1 0.45327900 0.04672100 0.75000000 1
O O7 1 0.54672100 0.95327900 0.25000000 1
O O8 1 0.04672100 0.75000000 0.45327900 1
O O9 1 0.25000000 0.54672100 0.95327900 1
| # generated using pymatgen
data_In2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58561033
_cell_length_b 5.58561033
_cell_length_c 14.74820834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2O3
_chemical_formula_sum 'In12 O18'
_cell_volume 398.48425352
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.30945167 1.0
In In1 1 0.66666667 0.33333333 0.19054833 1.0
In In2 1 0.66666667 0.33333333 0.47611833 1.0
In In3 1 0.00000000 0.00000000 0.35721500 1.0
In In4 1 0.00000000 0.00000000 0.64278500 1.0
In In5 1 0.33333333 0.66666667 0.52388167 1.0
In In6 1 0.33333333 0.66666667 0.80945167 1.0
In In7 1 0.66666667 0.33333333 0.69054833 1.0
In In8 1 0.66666667 0.33333333 0.97611833 1.0
In In9 1 0.00000000 0.00000000 0.85721500 1.0
In In10 1 0.00000000 0.00000000 0.14278500 1.0
In In11 1 0.33333333 0.66666667 0.02388167 1.0
O O12 1 0.03661233 0.36994567 0.41666667 1.0
O O13 1 0.00000000 0.70327900 0.25000000 1.0
O O14 1 0.70327900 0.00000000 0.25000000 1.0
O O15 1 0.63005433 0.66666667 0.41666667 1.0
O O16 1 0.29672100 0.29672100 0.25000000 1.0
O O17 1 0.33333333 0.96338767 0.41666667 1.0
O O18 1 0.70327900 0.70327900 0.75000000 1.0
O O19 1 0.66666667 0.03661233 0.58333333 1.0
O O20 1 0.36994567 0.33333333 0.58333333 1.0
O O21 1 0.29672100 0.00000000 0.75000000 1.0
O O22 1 0.96338767 0.63005433 0.58333333 1.0
O O23 1 0.00000000 0.29672100 0.75000000 1.0
O O24 1 0.36994567 0.03661233 0.08333333 1.0
O O25 1 0.33333333 0.36994567 0.91666667 1.0
O O26 1 0.03661233 0.66666667 0.91666667 1.0
O O27 1 0.96338767 0.33333333 0.08333333 1.0
O O28 1 0.63005433 0.96338767 0.91666667 1.0
O O29 1 0.66666667 0.63005433 0.08333333 1.0
| [
[
0.9504775045152394,
0.6562913063665614,
4.118621673236061
],
[
2.3778745790903195,
1.6418888468938002,
7.353736997841295
],
[
4.278829588120798,
2.9544714596269226,
3.832166644313416
],
[
5.706226662695878,
3.940069000154161,
7.067281968918655
],
[
... | [
[
4.915213053890379,
0,
2.653248396077356
],
[
1.7414911133207382,
4.596360306520722,
2.6532483960773554
],
[
0,
0,
5.87940685
]
] | [
49,
49,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.96766 | 0.9589 | 0.029403 | 167 | 167 | [
"In",
"O"
] |
mp-2076 | mp-2076 | ZrSe2 | # generated using pymatgen
data_ZrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80468400
_cell_length_b 3.80468400
_cell_length_c 6.68690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe2
_chemical_formula_sum 'Zr1 Se2'
_cell_volume 83.82877104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.66666700 0.33333300 0.76183700 1
Se Se2 1 0.33333300 0.66666700 0.23816300 1
| # generated using pymatgen
data_ZrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80468400
_cell_length_b 3.80468400
_cell_length_c 6.68690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe2
_chemical_formula_sum 'Zr1 Se2'
_cell_volume 83.82877098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.66666667 0.33333333 0.76183700 1.0
Se Se2 1 0.33333333 0.66666667 0.23816300 1.0
| [
[
0,
0,
0
],
[
4.4047513780287023e-16,
2.196635332024157,
1.5925738318410005
],
[
1.9023419988498442,
1.0983176660120784,
5.094333168159
]
] | [
[
3.804683997699689,
0,
1.0777792591113203e-15
],
[
-1.9023419988498447,
3.2949529980362358,
2.3296970411835744e-16
],
[
0,
0,
6.686907
]
] | [
40,
34,
34
] | [
1,
1,
1
] | -1.643561 | 0.343 | 0 | 164 | 164 | [
"Zr",
"Se"
] |
mp-864949 | mp-864949 | MnGaRh2 | # generated using pymatgen
data_MnGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29265576
_cell_length_b 4.29265576
_cell_length_c 4.29265576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaRh2
_chemical_formula_sum 'Mn1 Ga1 Rh2'
_cell_volume 55.93236604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_MnGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07073199
_cell_length_b 6.07073199
_cell_length_c 6.07073199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaRh2
_chemical_formula_sum 'Mn4 Ga4 Rh8'
_cell_volume 223.72946354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.478365958574398,
1.7524693755698528,
4.292655760000001
],
[
1.2391829792871996,
0.8762346877849257,
2.14632788
],
[
3.717548937861596,
2.62870406335478,
6.43898364
]
] | [
[
3.717548937861596,
0,
2.1463278800000003
],
[
1.2391829792871976,
3.504938751139708,
2.1463278800000007
],
[
0,
0,
4.292655759999999
]
] | [
25,
31,
45,
45
] | [
1,
1,
1
] | -0.529182 | 0 | 0 | 225 | 225 | [
"Mn",
"Ga",
"Rh"
] |
mp-1079966 | mp-1079966 | CrNiP | # generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78219409
_cell_length_b 5.78219409
_cell_length_c 3.55333500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000105
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiP
_chemical_formula_sum 'Cr3 Ni3 P3'
_cell_volume 102.88501187
_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
Cr Cr0 1 0.00000000 0.40801300 0.50000000 1
Cr Cr1 1 0.59198700 0.59198700 0.50000000 1
Cr Cr2 1 0.40801300 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.74421200 0.00000000 1
Ni Ni4 1 0.25578800 0.25578800 0.00000000 1
Ni Ni5 1 0.74421200 0.00000000 0.00000000 1
P P6 1 0.33333300 0.66666700 0.00000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78219409
_cell_length_b 5.78219409
_cell_length_c 3.55333500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiP
_chemical_formula_sum 'Cr3 Ni3 P3'
_cell_volume 102.88501289
_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
Cr Cr0 1 0.00000000 0.40801300 0.50000000 1.0
Cr Cr1 1 0.59198700 0.59198700 0.50000000 1.0
Cr Cr2 1 0.40801300 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.74421200 0.00000000 1.0
Ni Ni4 1 0.25578800 0.25578800 0.00000000 1.0
Ni Ni5 1 0.74421200 0.00000000 0.00000000 1.0
P P6 1 0.33333333 0.66666667 0.00000000 1.0
P P7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.7766675,
8.806552808555083e-17,
2.35921035724317
],
[
1.776667500000001,
2.0431360806265517,
4.60258894882084
],
[
1.7766675000000012,
2.9643908379435726,
1.711491920703714
],
[
3.553335,
6.171691594864469e-17,
4.30317822810708
],
[
3.553335000... | [
[
3.553335,
0,
2.1757901670241302e-16
],
[
1.9171660819471697e-15,
5.007526918570124,
-2.8910969532322763
],
[
0,
0,
5.78219409
]
] | [
24,
24,
24,
28,
28,
28,
15,
15,
15
] | [
1,
1,
1
] | -0.493261 | 0 | 0.022053 | 189 | 189 | [
"Cr",
"Ni",
"P"
] |
mp-10547 | mp-10547 | RbAuO | # generated using pymatgen
data_RbAuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76632448
_cell_length_b 7.76632448
_cell_length_c 7.76632448
_cell_angle_alpha 98.42961263
_cell_angle_beta 98.42961263
_cell_angle_gamma 134.97607032
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuO
_chemical_formula_sum 'Rb4 Au4 O4'
_cell_volume 306.11927344
_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 0.19329700 0.50000000 0.69329700 1
Rb Rb1 1 0.50000000 0.19329700 0.69329700 1
Rb Rb2 1 0.50000000 0.80670300 0.30670300 1
Rb Rb3 1 0.80670300 0.50000000 0.30670300 1
Au Au4 1 0.85162100 0.85162100 0.70324300 1
Au Au5 1 0.14837900 0.85162100 0.00000000 1
Au Au6 1 0.85162100 0.14837900 0.00000000 1
Au Au7 1 0.14837900 0.14837900 0.29675700 1
O O8 1 0.71266600 0.00000000 0.71266600 1
O O9 1 0.00000000 0.71266600 0.71266600 1
O O10 1 0.00000000 0.28733400 0.28733400 1
O O11 1 0.28733400 0.00000000 0.28733400 1
| # generated using pymatgen
data_RbAuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14631400
_cell_length_b 10.14631400
_cell_length_c 5.94708400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuO
_chemical_formula_sum 'Rb8 Au8 O8'
_cell_volume 612.23854702
_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
Rb Rb0 1 0.50000000 0.19329700 0.00000000 1.0
Rb Rb1 1 0.69329700 0.00000000 0.50000000 1.0
Rb Rb2 1 0.30670300 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.80670300 0.00000000 1.0
Rb Rb4 1 0.00000000 0.69329700 0.50000000 1.0
Rb Rb5 1 0.19329700 0.50000000 0.00000000 1.0
Rb Rb6 1 0.80670300 0.50000000 0.00000000 1.0
Rb Rb7 1 0.00000000 0.30670300 0.50000000 1.0
Au Au8 1 0.35162150 0.35162150 0.50000000 1.0
Au Au9 1 0.35162150 0.64837850 0.50000000 1.0
Au Au10 1 0.14837850 0.85162150 0.00000000 1.0
Au Au11 1 0.14837850 0.14837850 0.00000000 1.0
Au Au12 1 0.85162150 0.85162150 0.00000000 1.0
Au Au13 1 0.85162150 0.14837850 0.00000000 1.0
Au Au14 1 0.64837850 0.35162150 0.50000000 1.0
Au Au15 1 0.64837850 0.64837850 0.50000000 1.0
O O16 1 0.50000000 0.21266600 0.50000000 1.0
O O17 1 0.71266600 0.00000000 0.00000000 1.0
O O18 1 0.28733400 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.78733400 0.50000000 1.0
O O20 1 0.00000000 0.71266600 0.00000000 1.0
O O21 1 0.21266600 0.50000000 0.50000000 1.0
O O22 1 0.78733400 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.28733400 0.00000000 1.0
| [
[
6.336413733567252,
4.974078346095879,
8.01054833581727
],
[
4.651413886167897,
4.974078346095879,
4.3097718215996546
],
[
3.589456828665689,
2.200449087451185,
6.872049416476396
],
[
1.9044569812663354,
2.200449087451185,
3.171272902258779
],
[
2... | [
[
5.493913810426877,
0,
2.2769978389402685
],
[
2.7469569044067104,
7.1745274335470635,
1.1384989191357817
],
[
0,
0,
7.76632448
]
] | [
37,
37,
37,
37,
79,
79,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.067956 | 1.4854 | 0 | 139 | 139 | [
"Au",
"O",
"Rb"
] |
mp-12309 | mp-12309 | Cs2NaAl3F12 | # generated using pymatgen
data_Cs2NaAl3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43163338
_cell_length_b 7.43163338
_cell_length_c 7.43163279
_cell_angle_alpha 57.46966103
_cell_angle_beta 57.46966103
_cell_angle_gamma 57.46966040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAl3F12
_chemical_formula_sum 'Cs2 Na1 Al3 F12'
_cell_volume 273.33416247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62298900 0.62298900 0.62298900 1
Cs Cs1 1 0.37701100 0.37701100 0.37701100 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Al Al5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.08475400 0.08475400 0.61745400 1
F F7 1 0.61745400 0.08475400 0.08475400 1
F F8 1 0.08475400 0.61745400 0.08475400 1
F F9 1 0.91524600 0.38254600 0.91524600 1
F F10 1 0.91524600 0.91524600 0.38254600 1
F F11 1 0.38254600 0.91524600 0.91524600 1
F F12 1 0.92254000 0.29711300 0.29711300 1
F F13 1 0.29711300 0.29711300 0.92254000 1
F F14 1 0.29711300 0.92254000 0.29711300 1
F F15 1 0.70288700 0.07746000 0.70288700 1
F F16 1 0.07746000 0.70288700 0.70288700 1
F F17 1 0.70288700 0.70288700 0.07746000 1
| # generated using pymatgen
data_Cs2NaAl3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14561389
_cell_length_b 7.14561389
_cell_length_c 18.54408676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAl3F12
_chemical_formula_sum 'Cs6 Na3 Al9 F36'
_cell_volume 820.00249473
_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 0.33333333 0.66666667 0.28965567 1.0
Cs Cs1 1 0.33333333 0.66666667 0.04367767 1.0
Cs Cs2 1 0.00000000 0.00000000 0.62298900 1.0
Cs Cs3 1 0.00000000 0.00000000 0.37701100 1.0
Cs Cs4 1 0.66666667 0.33333333 0.95632233 1.0
Cs Cs5 1 0.66666667 0.33333333 0.71034433 1.0
Na Na6 1 0.00000000 0.00000000 0.00000000 1.0
Na Na7 1 0.66666667 0.33333333 0.33333333 1.0
Na Na8 1 0.33333333 0.66666667 0.66666667 1.0
Al Al9 1 0.33333333 0.16666667 0.16666667 1.0
Al Al10 1 0.83333333 0.66666667 0.16666667 1.0
Al Al11 1 0.83333333 0.16666667 0.16666667 1.0
Al Al12 1 0.00000000 0.50000000 0.50000000 1.0
Al Al13 1 0.50000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.66666667 0.83333333 0.83333333 1.0
Al Al16 1 0.16666667 0.33333333 0.83333333 1.0
Al Al17 1 0.16666667 0.83333333 0.83333333 1.0
F F18 1 0.82243333 0.64486667 0.26232067 1.0
F F19 1 0.35513333 0.17756667 0.26232067 1.0
F F20 1 0.82243333 0.17756667 0.26232067 1.0
F F21 1 0.84423333 0.15576667 0.07101267 1.0
F F22 1 0.84423333 0.68846667 0.07101267 1.0
F F23 1 0.31153333 0.15576667 0.07101267 1.0
F F24 1 0.75028467 0.87514233 0.17225533 1.0
F F25 1 0.12485767 0.24971533 0.17225533 1.0
F F26 1 0.12485767 0.87514233 0.17225533 1.0
F F27 1 0.54180900 0.45819100 0.16107800 1.0
F F28 1 0.91638200 0.45819100 0.16107800 1.0
F F29 1 0.54180900 0.08361800 0.16107800 1.0
F F30 1 0.48910000 0.97820000 0.59565400 1.0
F F31 1 0.02180000 0.51090000 0.59565400 1.0
F F32 1 0.48910000 0.51090000 0.59565400 1.0
F F33 1 0.51090000 0.48910000 0.40434600 1.0
F F34 1 0.51090000 0.02180000 0.40434600 1.0
F F35 1 0.97820000 0.48910000 0.40434600 1.0
F F36 1 0.41695133 0.20847567 0.50558867 1.0
F F37 1 0.79152433 0.58304867 0.50558867 1.0
F F38 1 0.79152433 0.20847567 0.50558867 1.0
F F39 1 0.20847567 0.79152433 0.49441133 1.0
F F40 1 0.58304867 0.79152433 0.49441133 1.0
F F41 1 0.20847567 0.41695133 0.49441133 1.0
F F42 1 0.15576667 0.31153333 0.92898733 1.0
F F43 1 0.68846667 0.84423333 0.92898733 1.0
F F44 1 0.15576667 0.84423333 0.92898733 1.0
F F45 1 0.17756667 0.82243333 0.73767933 1.0
F F46 1 0.17756667 0.35513333 0.73767933 1.0
F F47 1 0.64486667 0.82243333 0.73767933 1.0
F F48 1 0.08361800 0.54180900 0.83892200 1.0
F F49 1 0.45819100 0.91638200 0.83892200 1.0
F F50 1 0.45819100 0.54180900 0.83892200 1.0
F F51 1 0.87514233 0.12485767 0.82774467 1.0
F F52 1 0.24971533 0.12485767 0.82774467 1.0
F F53 1 0.87514233 0.75028467 0.82774467 1.0
| [
[
5.26846059013626,
3.6569849414087385,
5.254098315433986
],
[
3.188286784434174,
2.2130784809129054,
9.04813600374537
],
[
0,
0,
0
],
[
1.0955432961927598,
2.9350317111608217,
5.433466777294839
],
[
0,
0,
3.715816395
],
[
5.3239169... | [
[
6.265660782184914,
0,
3.4353007645896785
],
[
2.1910865923855196,
5.8700634223216435,
3.4353007645896785
],
[
0,
0,
7.43163279
]
] | [
55,
55,
11,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.657067 | 7.0319 | 0 | 166 | 166 | [
"Al",
"Cs",
"F",
"Na"
] |
mp-12954 | mp-12954 | CuBS2 | # generated using pymatgen
data_CuBS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75151568
_cell_length_b 5.75151568
_cell_length_c 5.75151568
_cell_angle_alpha 128.33757504
_cell_angle_beta 128.33757504
_cell_angle_gamma 76.07880461
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBS2
_chemical_formula_sum 'Cu2 B2 S4'
_cell_volume 113.79508877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
B B2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.57013200 0.62500000 0.44513200 1
S S5 1 0.37500000 0.82013200 0.94513200 1
S S6 1 0.17986800 0.12500000 0.55486800 1
S S7 1 0.87500000 0.42986800 0.05486800 1
| # generated using pymatgen
data_CuBS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01211800
_cell_length_b 5.01211800
_cell_length_c 9.05964000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBS2
_chemical_formula_sum 'Cu4 B4 S8'
_cell_volume 227.59017716
_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
Cu Cu0 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.50000000 0.50000000 0.00000000 1.0
B B5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.00000000 0.00000000 0.50000000 1.0
B B7 1 0.00000000 0.50000000 0.75000000 1.0
S S8 1 0.75000000 0.69513200 0.87500000 1.0
S S9 1 0.30486800 0.75000000 0.12500000 1.0
S S10 1 0.25000000 0.30486800 0.87500000 1.0
S S11 1 0.69513200 0.25000000 0.12500000 1.0
S S12 1 0.25000000 0.19513200 0.37500000 1.0
S S13 1 0.80486800 0.25000000 0.62500000 1.0
S S14 1 0.75000000 0.80486800 0.37500000 1.0
S S15 1 0.19513200 0.75000000 0.62500000 1.0
| [
[
0,
0,
0
],
[
3.1191860204771418,
1.0964228471107518,
0.6918703039636627
],
[
0.3349282789093477,
3.2892685413322558,
0.6918703037357956
],
[
1.7270571496932445,
2.192845694221504,
3.5676281438497295
],
[
2.4398949076001206,
0.5482114235553753... | [
[
4.51131489126104,
0,
-2.1838875359224037
],
[
-1.05720059187455,
4.385691388443009,
-2.1838875363781374
],
[
0,
0,
5.75151568
]
] | [
29,
29,
5,
5,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.592684 | 1.9146 | 0 | 122 | 122 | [
"Cu",
"B",
"S"
] |
mp-1227032 | mp-1227032 | CaMnO2 | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30914236
_cell_length_b 5.71485612
_cell_length_c 5.71485612
_cell_angle_alpha 109.36118360
_cell_angle_beta 90.00000709
_cell_angle_gamma 90.00000709
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO2
_chemical_formula_sum 'Ca2 Mn2 O4'
_cell_volume 101.96327534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 1
Ca Ca1 1 0.00000000 0.75000000 0.25000000 1
Mn Mn2 1 0.50000000 0.74999800 0.74999900 1
Mn Mn3 1 0.50000000 0.25000100 0.25000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.50000000 0.50000000 0.00000100 1
O O7 1 0.50000000 0.00000100 0.50000000 1
| # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30654763
_cell_length_b 3.30654763
_cell_length_c 4.66299000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO2
_chemical_formula_sum 'Ca1 Mn1 O2'
_cell_volume 50.98166907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.30914306621756,
4.0437499194421385,
0.007763840527405641
],
[
3.3091425954058367,
1.347916639814047,
3.812492299833132
],
[
1.6545714154077324,
1.3479274231471652,
0.9550659607446572
],
[
1.654571886216631,
4.04374452777558,
2.8651935903852066
],
[... | [
[
3.3091423599999747,
0,
4.0948599490271453e-7
],
[
9.416234469647021e-7,
5.391666559256185,
-1.8946007986114526
],
[
0,
0,
5.71485612
]
] | [
20,
20,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.605238 | 1.5869 | 0.03737 | 123 | 123 | [
"Ca",
"Mn",
"O"
] |
mp-1229153 | mp-1229153 | Cs(ThTe3)2 | # generated using pymatgen
data_Cs(ThTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77826359
_cell_length_b 12.77826359
_cell_length_c 6.27526200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.83259294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(ThTe3)2
_chemical_formula_sum 'Cs1 Th2 Te6'
_cell_volume 353.26272000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49668700 0.50331300 0.00000000 1
Th Th1 1 0.68216100 0.31783900 0.00000000 1
Th Th2 1 0.31795200 0.68204800 0.50000000 1
Te Te3 1 0.27327900 0.72672100 0.00000000 1
Te Te4 1 0.72708900 0.27291100 0.50000000 1
Te Te5 1 0.11280600 0.88719400 0.24559200 1
Te Te6 1 0.88696000 0.11304000 0.25742000 1
Te Te7 1 0.11280600 0.88719400 0.75440800 1
Te Te8 1 0.88696000 0.11304000 0.74258000 1
| # generated using pymatgen
data_Cs(ThTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47460800
_cell_length_b 25.16175600
_cell_length_c 6.27526200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(ThTe3)2
_chemical_formula_sum 'Cs2 Th4 Te12'
_cell_volume 706.52543967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50331300 0.00000000 1.0
Cs Cs1 1 0.50000000 0.00331300 0.00000000 1.0
Th Th2 1 0.50000000 0.81783900 0.00000000 1.0
Th Th3 1 0.00000000 0.68204800 0.50000000 1.0
Th Th4 1 0.00000000 0.31783900 0.00000000 1.0
Th Th5 1 0.50000000 0.18204800 0.50000000 1.0
Te Te6 1 0.00000000 0.72672100 0.00000000 1.0
Te Te7 1 0.50000000 0.77291100 0.50000000 1.0
Te Te8 1 0.00000000 0.88719400 0.24559200 1.0
Te Te9 1 0.50000000 0.61304000 0.25742000 1.0
Te Te10 1 0.00000000 0.88719400 0.75440800 1.0
Te Te11 1 0.50000000 0.61304000 0.74258000 1.0
Te Te12 1 0.50000000 0.22672100 0.00000000 1.0
Te Te13 1 0.00000000 0.27291100 0.50000000 1.0
Te Te14 1 0.50000000 0.38719400 0.24559200 1.0
Te Te15 1 0.00000000 0.11304000 0.25742000 1.0
Te Te16 1 0.50000000 0.38719400 0.75440800 1.0
Te Te17 1 0.00000000 0.11304000 0.74258000 1.0
| [
[
2.18814902296877,
6.275262,
12.304468193192953
],
[
3.0052526554095413,
6.275262,
4.120967368605115
],
[
1.4007339796511007,
3.137631,
7.87665123299399
],
[
1.2039275778264418,
1.3310904818527955e-32,
6.769963303584707
],
[
3.2031824568819784,
... | [
[
4.4054888148245634,
0,
-0.783444346761052
],
[
2.4025271670765727e-15,
6.275262,
3.8424897610555086e-16
],
[
0,
0,
12.77826359
]
] | [
55,
90,
90,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.390246 | 0 | 0 | 38 | 38 | [
"Cs",
"Te",
"Th"
] |
mp-1183260 | mp-1183260 | AcSm3 | # generated using pymatgen
data_AcSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45685041
_cell_length_b 7.45685041
_cell_length_c 6.09229100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSm3
_chemical_formula_sum 'Ac2 Sm6'
_cell_volume 293.37433391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
Sm Sm2 1 0.16240900 0.32481800 0.25000000 1
Sm Sm3 1 0.67518200 0.83759100 0.25000000 1
Sm Sm4 1 0.16240900 0.83759100 0.25000000 1
Sm Sm5 1 0.83759100 0.67518200 0.75000000 1
Sm Sm6 1 0.32481800 0.16240900 0.75000000 1
Sm Sm7 1 0.83759100 0.16240900 0.75000000 1
| # generated using pymatgen
data_AcSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45685041
_cell_length_b 7.45685041
_cell_length_c 6.09229100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSm3
_chemical_formula_sum 'Ac2 Sm6'
_cell_volume 293.37434492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
Sm Sm2 1 0.16240900 0.32481800 0.25000000 1.0
Sm Sm3 1 0.67518200 0.83759100 0.25000000 1.0
Sm Sm4 1 0.16240900 0.83759100 0.25000000 1.0
Sm Sm5 1 0.83759100 0.67518200 0.75000000 1.0
Sm Sm6 1 0.32481800 0.16240900 0.75000000 1.0
Sm Sm7 1 0.83759100 0.16240900 0.75000000 1.0
| [
[
1.5230727500000023,
4.305214435778175,
2.6975320348830524e-7
],
[
4.569218250000001,
2.152607217889088,
3.728425339876603
],
[
4.569218250000002,
5.409013296716816,
-1.9118354387291816
],
[
4.569218250000001,
2.0976167139008934,
1.3143104378398207e-7
]... | [
[
6.092291,
0,
3.730452336312114e-16
],
[
2.4724213846483154e-15,
6.457821653667263,
-3.7284248003701954
],
[
0,
0,
7.456850410000001
]
] | [
89,
89,
62,
62,
62,
62,
62,
62
] | [
1,
1,
1
] | 0.050526 | 0 | 0.050526 | 194 | 194 | [
"Ac",
"Sm"
] |
mp-1227676 | mp-1227676 | BaSrCoWO6 | # generated using pymatgen
data_BaSrCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76121132
_cell_length_b 5.75868930
_cell_length_c 5.75814623
_cell_angle_alpha 59.94640525
_cell_angle_beta 59.97015024
_cell_angle_gamma 89.76985346
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCoWO6
_chemical_formula_sum 'Ba1 Sr1 Co1 W1 O6'
_cell_volume 135.18370153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74925200 0.25054800 0.50008000 1
Sr Sr1 1 0.25057100 0.74953800 0.49996200 1
Co Co2 1 0.50005100 0.49993600 0.00000700 1
W W3 1 0.00001000 0.99999800 0.99999800 1
O O4 1 0.76036100 0.76022400 0.47947600 1
O O5 1 0.76070500 0.76060000 0.99993000 1
O O6 1 0.24062700 0.75907700 0.00016400 1
O O7 1 0.23964200 0.23980600 0.52050000 1
O O8 1 0.23930000 0.23943600 0.00005800 1
O O9 1 0.75948100 0.24083600 0.99982500 1
| # generated using pymatgen
data_BaSrCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14696939
_cell_length_b 8.14696939
_cell_length_c 8.14696939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCoWO6
_chemical_formula_sum 'Ba4 Sr4 Co4 W4 O24'
_cell_volume 540.73969799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.50000000 0.50000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.00000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.73969800 1.0
O O17 1 0.50000000 0.26030200 0.00000000 1.0
O O18 1 0.23969800 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.50000000 0.76030200 1.0
O O20 1 0.50000000 0.23969800 0.50000000 1.0
O O21 1 0.76030200 0.00000000 0.00000000 1.0
O O22 1 0.50000000 0.50000000 0.23969800 1.0
O O23 1 0.50000000 0.76030200 0.50000000 1.0
O O24 1 0.23969800 0.00000000 0.00000000 1.0
O O25 1 0.50000000 0.00000000 0.26030200 1.0
O O26 1 0.50000000 0.73969800 0.00000000 1.0
O O27 1 0.76030200 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.00000000 0.23969800 1.0
O O29 1 0.00000000 0.26030200 0.50000000 1.0
O O30 1 0.73969800 0.50000000 0.00000000 1.0
O O31 1 0.00000000 0.50000000 0.26030200 1.0
O O32 1 0.00000000 0.23969800 0.00000000 1.0
O O33 1 0.26030200 0.00000000 0.50000000 1.0
O O34 1 0.00000000 0.50000000 0.73969800 1.0
O O35 1 0.00000000 0.76030200 0.00000000 1.0
O O36 1 0.73969800 0.00000000 0.50000000 1.0
O O37 1 0.00000000 0.00000000 0.76030200 1.0
O O38 1 0.00000000 0.73969800 0.50000000 1.0
O O39 1 0.26030200 0.50000000 0.00000000 1.0
| [
[
0.01896770590024791,
3.5289871111936217,
5.7539293355536385
],
[
3.324746476558372,
1.1801928182225698,
5.75331679469854
],
[
1.6710947657703323,
2.35524701160555,
2.874536946031003
],
[
4.984449308144535,
0.000047100136018125175,
8.63227249848185
],
... | [
[
4.984475691903084,
0,
2.8741378162186257
],
[
-1.641480716440778,
4.710013601823714,
2.8749416236834793
],
[
0,
0,
5.75814623
]
] | [
56,
38,
27,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.57848 | 0 | 0.015031 | 216 | 216 | [
"Ba",
"Co",
"O",
"Sr",
"W"
] |
mp-867229 | mp-867229 | RbSn3 | # generated using pymatgen
data_RbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95689817
_cell_length_b 7.95689817
_cell_length_c 5.50370300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000142
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSn3
_chemical_formula_sum 'Rb2 Sn6'
_cell_volume 301.76802153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Sn Sn2 1 0.12879900 0.25759700 0.25000000 1
Sn Sn3 1 0.74240300 0.87120100 0.25000000 1
Sn Sn4 1 0.12879900 0.87120100 0.25000000 1
Sn Sn5 1 0.87120100 0.74240300 0.75000000 1
Sn Sn6 1 0.25759700 0.12879900 0.75000000 1
Sn Sn7 1 0.87120100 0.12879900 0.75000000 1
| # generated using pymatgen
data_RbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95689817
_cell_length_b 7.95689817
_cell_length_c 5.50370300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSn3
_chemical_formula_sum 'Rb2 Sn6'
_cell_volume 301.76802581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Sn Sn2 1 0.12879850 0.25759700 0.25000000 1.0
Sn Sn3 1 0.74240300 0.87120150 0.25000000 1.0
Sn Sn4 1 0.12879850 0.87120150 0.25000000 1.0
Sn Sn5 1 0.87120150 0.74240300 0.75000000 1.0
Sn Sn6 1 0.25759700 0.12879850 0.75000000 1.0
Sn Sn7 1 0.87120150 0.12879850 0.75000000 1.0
| [
[
1.3759257500000017,
4.593917234630214,
1.1385415365890248e-7
],
[
4.12777725,
2.296958617315107,
3.9784491419270775
],
[
4.127777250000002,
6.003337933090615,
-2.4411961020166464
],
[
4.12777725,
1.7750689468335576,
-0.000003934456352155645
],
[
... | [
[
5.503703,
0,
3.3700461312038424e-16
],
[
2.6382191594949427e-15,
6.89087585194532,
-3.9784489142187702
],
[
0,
0,
7.9568981700000005
]
] | [
37,
37,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.123239 | 0 | 0.016086 | 194 | 194 | [
"Rb",
"Sn"
] |
mp-862989 | mp-862989 | Pm2AgPt | # generated using pymatgen
data_Pm2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16000850
_cell_length_b 5.16000850
_cell_length_c 5.16000850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AgPt
_chemical_formula_sum 'Pm2 Ag1 Pt1'
_cell_volume 97.14853432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29735400
_cell_length_b 7.29735400
_cell_length_c 7.29735400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AgPt
_chemical_formula_sum 'Pm8 Ag4 Pt4'
_cell_volume 388.59413772
_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
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.4686984447436355,
3.159846973356004,
7.740012750000001
],
[
1.4895661482478793,
1.0532823244520029,
2.580004250000001
],
[
2.9791322964957567,
2.106564648904004,
5.160008500000001
],
[
0,
0,
0
]
] | [
[
4.4686984447436355,
0,
2.5800042500000004
],
[
1.4895661482478786,
4.213129297808004,
2.5800042500000004
],
[
0,
0,
5.1600085
]
] | [
61,
61,
47,
78
] | [
1,
1,
1
] | -0.681561 | 0 | 0 | 225 | 225 | [
"Pm",
"Ag",
"Pt"
] |
mp-864980 | mp-864980 | MnAlRu2 | # generated using pymatgen
data_MnAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23274968
_cell_length_b 4.23274968
_cell_length_c 4.23274968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlRu2
_chemical_formula_sum 'Mn1 Al1 Ru2'
_cell_volume 53.62320380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_MnAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98601200
_cell_length_b 5.98601200
_cell_length_c 5.98601200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlRu2
_chemical_formula_sum 'Mn4 Al4 Ru8'
_cell_volume 214.49281560
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.443779167160303,
1.7280128208214631,
4.23274968
],
[
0,
0,
0
],
[
1.2218895835801515,
0.8640064104107327,
2.11637484
],
[
3.6656687507404535,
2.592019231232195,
6.34912452
]
] | [
[
3.665668750740454,
0,
2.1163748399999998
],
[
1.2218895835801502,
3.4560256416429262,
2.11637484
],
[
0,
0,
4.2327496799999995
]
] | [
25,
13,
44,
44
] | [
1,
1,
1
] | -0.414145 | 0 | 0 | 225 | 225 | [
"Mn",
"Al",
"Ru"
] |
mp-1103635 | mp-1103635 | U(AlFe2)4 | # generated using pymatgen
data_U(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81155400
_cell_length_b 6.47905398
_cell_length_c 6.47905398
_cell_angle_alpha 82.07506274
_cell_angle_beta 68.20319305
_cell_angle_gamma 68.20319305
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(AlFe2)4
_chemical_formula_sum 'U1 Al4 Fe8'
_cell_volume 174.13195588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34797000 0.65203000 1
Al Al2 1 0.00000000 0.65203000 0.34797000 1
Al Al3 1 0.65203000 0.34797000 0.34797000 1
Al Al4 1 0.34797000 0.65203000 0.65203000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.50000000 0.77385200 0.22614900 1
Fe Fe10 1 0.50000000 0.22614900 0.77385200 1
Fe Fe11 1 0.72614800 0.77385200 0.77385200 1
Fe Fe12 1 0.27385200 0.22614900 0.22614900 1
| # generated using pymatgen
data_U(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50768799
_cell_length_b 8.50768799
_cell_length_c 4.81155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(AlFe2)4
_chemical_formula_sum 'U2 Al8 Fe16'
_cell_volume 348.26391134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.65203000 0.00000000 0.00000000 1.0
Al Al3 1 0.34797000 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.15203000 0.50000000 1.0
Al Al5 1 0.50000000 0.84797000 0.50000000 1.0
Al Al6 1 0.15203000 0.50000000 0.50000000 1.0
Al Al7 1 0.84797000 0.50000000 0.50000000 1.0
Al Al8 1 0.00000000 0.65203000 0.00000000 1.0
Al Al9 1 0.00000000 0.34797000 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
Fe Fe12 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.22614850 0.00000000 0.50000000 1.0
Fe Fe15 1 0.77385150 0.00000000 0.50000000 1.0
Fe Fe16 1 0.50000000 0.72614850 0.00000000 1.0
Fe Fe17 1 0.50000000 0.27385150 0.00000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe20 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe22 1 0.72614850 0.50000000 0.00000000 1.0
Fe Fe23 1 0.27385150 0.50000000 0.00000000 1.0
Fe Fe24 1 0.00000000 0.22614850 0.50000000 1.0
Fe Fe25 1 0.00000000 0.77385150 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.0110679314673505,
3.922510680826134,
5.428684172479269
],
[
3.690270967163994,
2.0933331926553533,
3.7302809462893074
],
[
1.4564913334629987,
3.922510680826134,
2.8369772329597267
],
[
0.7772882985523974,
2.0933331926553533,
... | [
[
4.4675592666159485,
0,
1.7866074258745182
],
[
2.233779632015396,
6.015843873481487,
0.8933037116469803
],
[
0,
0,
6.479053981247078
]
] | [
92,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.180008 | 0 | 0.055555 | 139 | 139 | [
"Al",
"Fe",
"U"
] |
mp-755557 | mp-755557 | Mg(NiO2)2 | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68355713
_cell_length_b 5.68374173
_cell_length_c 6.00618123
_cell_angle_alpha 118.24074402
_cell_angle_beta 118.23980492
_cell_angle_gamma 90.00012287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg2 Ni4 O8'
_cell_volume 144.18122268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500300 0.62500100 0.75000400 1
Mg Mg1 1 0.62499700 0.37499900 0.24999600 1
Ni Ni2 1 0.00000000 0.00000000 0.49999900 1
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.49999900 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.76072600 0.78607900 0.52145900 1
O O7 1 0.76463600 0.23927800 0.97854800 1
O O8 1 0.21392000 0.23927600 0.97854300 1
O O9 1 0.23927400 0.21392100 0.47854200 1
O O10 1 0.23927700 0.76463300 0.47854700 1
O O11 1 0.23536400 0.76072200 0.02145200 1
O O12 1 0.76072300 0.23536700 0.52145400 1
O O13 1 0.78608000 0.76072400 0.02145700 1
| # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68364943
_cell_length_b 5.68364943
_cell_length_c 8.92656012
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg4 Ni8 O16'
_cell_volume 288.36244528
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni4 1 0.75000000 0.50000000 0.87500000 1.0
Ni Ni5 1 0.00000000 0.25000000 0.62500000 1.0
Ni Ni6 1 0.25000000 0.50000000 0.87500000 1.0
Ni Ni7 1 0.00000000 0.75000000 0.62500000 1.0
Ni Ni8 1 0.25000000 0.00000000 0.37500000 1.0
Ni Ni9 1 0.50000000 0.75000000 0.12500000 1.0
Ni Ni10 1 0.75000000 0.00000000 0.37500000 1.0
Ni Ni11 1 0.50000000 0.25000000 0.12500000 1.0
O O12 1 0.50000000 0.27535050 0.88573050 1.0
O O13 1 0.27535050 0.50000000 0.11426950 1.0
O O14 1 0.72464950 0.50000000 0.11426950 1.0
O O15 1 0.00000000 0.72464950 0.86426950 1.0
O O16 1 0.00000000 0.27535050 0.86426950 1.0
O O17 1 0.22464950 0.50000000 0.63573050 1.0
O O18 1 0.50000000 0.72464950 0.88573050 1.0
O O19 1 0.77535050 0.50000000 0.63573050 1.0
O O20 1 0.00000000 0.77535050 0.38573050 1.0
O O21 1 0.77535050 0.00000000 0.61426950 1.0
O O22 1 0.22464950 0.00000000 0.61426950 1.0
O O23 1 0.50000000 0.22464950 0.36426950 1.0
O O24 1 0.50000000 0.77535050 0.36426950 1.0
O O25 1 0.72464950 0.00000000 0.13573050 1.0
O O26 1 0.00000000 0.22464950 0.38573050 1.0
O O27 1 0.27535050 0.00000000 0.13573050 1.0
| [
[
0.08429931865529049,
1.7978396056227017,
3.159913184675279
],
[
3.4786591237592805,
2.996360989099745,
-2.532398159364921
],
[
2.503636564967857,
0,
1.6584092131558292
],
[
2.5036415722510017,
4.37538466859735e-17,
-1.3446222112669353
],
[
1.7814... | [
[
5.007283144502003,
0,
-2.6892444225338705
],
[
-1.4443247020874317,
4.794200594722446,
-2.68931003465142
],
[
0,
0,
6.006069482495649
]
] | [
12,
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.567704 | 0.2858 | 0.006401 | 141 | 141 | [
"Mg",
"Ni",
"O"
] |
mp-867888 | mp-867888 | LiTm2Pt | # generated using pymatgen
data_LiTm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90610767
_cell_length_b 4.90610767
_cell_length_c 4.90610767
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Pt
_chemical_formula_sum 'Li1 Tm2 Pt1'
_cell_volume 83.50187477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Tm Tm2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiTm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93828401
_cell_length_b 6.93828401
_cell_length_c 6.93828401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Pt
_chemical_formula_sum 'Li4 Tm8 Pt4'
_cell_volume 334.00749987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm8 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm9 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm10 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm11 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.4162712919738936,
1.0014550345545723,
2.4530538349999986
],
[
4.248813875921681,
3.0043651036637176,
7.359161504999999
],
[
2.832542583947788,
2.0029100691091446,
4.906107669999999
]
] | [
[
4.248813875921681,
0,
2.4530538350000004
],
[
1.4162712919738936,
4.005820138218291,
2.453053835
],
[
0,
0,
4.906107669999999
]
] | [
3,
69,
69,
78
] | [
1,
1,
1
] | -0.71618 | 0 | 0.027701 | 225 | 225 | [
"Li",
"Pt",
"Tm"
] |
mp-571458 | mp-571458 | RbGeI3 | # generated using pymatgen
data_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95629100
_cell_length_b 5.95629100
_cell_length_c 5.95629100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeI3
_chemical_formula_sum 'Rb1 Ge1 I3'
_cell_volume 211.31373308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.50000000 0.00000000 0.00000000 1
I I3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95629100
_cell_length_b 5.95629100
_cell_length_c 5.95629100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeI3
_chemical_formula_sum 'Rb1 Ge1 I3'
_cell_volume 211.31373308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1.0
I I2 1 0.50000000 0.00000000 0.00000000 1.0
I I3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
2.9781455,
2.9781455,
2.9781455000000006
],
[
0,
0,
0
],
[
2.9781455,
0,
1.823588176985047e-16
],
[
0,
0,
2.9781455
],
[
-1.823588176985047e-16,
2.9781455,
1.823588176985047e-16
]
] | [
[
5.956291,
0,
3.647176353970094e-16
],
[
-3.647176353970094e-16,
5.956291,
3.647176353970094e-16
],
[
0,
0,
5.956291
]
] | [
37,
32,
53,
53,
53
] | [
1,
1,
1
] | -1.02195 | 2.4471 | 0.012915 | 221 | 221 | [
"Rb",
"Ge",
"I"
] |
mp-1102684 | mp-1102684 | TmNi3 | # generated using pymatgen
data_TmNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93461616
_cell_length_b 4.93461616
_cell_length_c 8.55835126
_cell_angle_alpha 73.24424434
_cell_angle_beta 73.24424434
_cell_angle_gamma 59.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi3
_chemical_formula_sum 'Tm3 Ni9'
_cell_volume 170.18572398
_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
Tm Tm0 1 0.13936600 0.13936600 0.58190300 1
Tm Tm1 1 0.86063400 0.86063400 0.41809700 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.08144000 0.58285000 0.75286000 1
Ni Ni4 1 0.58285000 0.58285000 0.75286000 1
Ni Ni5 1 0.58285000 0.08144000 0.75286000 1
Ni Ni6 1 0.91856000 0.41715000 0.24714000 1
Ni Ni7 1 0.41715000 0.41715000 0.24714000 1
Ni Ni8 1 0.41715000 0.91856000 0.24714000 1
Ni Ni9 1 0.33339800 0.33339800 0.99980600 1
Ni Ni10 1 0.66660200 0.66660200 0.00019400 1
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TmNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93461608
_cell_length_b 4.93461608
_cell_length_c 24.21068101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi3
_chemical_formula_sum 'Tm9 Ni27'
_cell_volume 510.55716634
_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
Tm Tm0 1 0.66666667 0.33333333 0.19396733 1.0
Tm Tm1 1 0.00000000 0.00000000 0.13936600 1.0
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.33333333 0.66666667 0.52730067 1.0
Tm Tm4 1 0.66666667 0.33333333 0.47269933 1.0
Tm Tm5 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm6 1 0.00000000 0.00000000 0.86063400 1.0
Tm Tm7 1 0.33333333 0.66666667 0.80603267 1.0
Tm Tm8 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni9 1 0.16619650 0.83380350 0.25095300 1.0
Ni Ni10 1 0.66760700 0.83380350 0.25095300 1.0
Ni Ni11 1 0.16619650 0.33239300 0.25095300 1.0
Ni Ni12 1 0.50047017 0.49952983 0.08238033 1.0
Ni Ni13 1 0.99905967 0.49952983 0.08238033 1.0
Ni Ni14 1 0.50047017 0.00094033 0.08238033 1.0
Ni Ni15 1 0.33333333 0.66666667 0.33326833 1.0
Ni Ni16 1 0.33333333 0.66666667 0.00006500 1.0
Ni Ni17 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni18 1 0.83286317 0.16713683 0.58428633 1.0
Ni Ni19 1 0.33427367 0.16713683 0.58428633 1.0
Ni Ni20 1 0.83286317 0.66572633 0.58428633 1.0
Ni Ni21 1 0.16713683 0.83286317 0.41571367 1.0
Ni Ni22 1 0.66572633 0.83286317 0.41571367 1.0
Ni Ni23 1 0.16713683 0.33427367 0.41571367 1.0
Ni Ni24 1 0.00000000 0.00000000 0.66660167 1.0
Ni Ni25 1 0.00000000 0.00000000 0.33339833 1.0
Ni Ni26 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni27 1 0.49952983 0.50047017 0.91761967 1.0
Ni Ni28 1 0.00094033 0.50047017 0.91761967 1.0
Ni Ni29 1 0.49952983 0.99905967 0.91761967 1.0
Ni Ni30 1 0.83380350 0.16619650 0.74904700 1.0
Ni Ni31 1 0.33239300 0.16619650 0.74904700 1.0
Ni Ni32 1 0.83380350 0.66760700 0.74904700 1.0
Ni Ni33 1 0.66666667 0.33333333 0.99993500 1.0
Ni Ni34 1 0.66666667 0.33333333 0.66673167 1.0
Ni Ni35 1 0.66666667 0.33333333 0.83333333 1.0
| [
[
5.915567520650271,
3.621930610920197,
6.026918584090873
],
[
0.9579321559256845,
0.5865141064860372,
5.376657936982538
],
[
0,
0,
0
],
[
3.9445073527761534,
3.8657089796206705,
4.015308847130582
],
[
2.867280390083659,
1.7555527138660096,
... | [
[
4.725104226360576,
0,
1.422612630536705
],
[
2.1483954502153795,
4.208444717406234,
1.4226126305367042
],
[
0,
0,
8.55835126
]
] | [
69,
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.447772 | 0 | 0 | 166 | 166 | [
"Ni",
"Tm"
] |
mp-1009132 | mp-1009132 | HoBiPd | # generated using pymatgen
data_HoBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74623648
_cell_length_b 4.74623648
_cell_length_c 4.74623648
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiPd
_chemical_formula_sum 'Ho1 Bi1 Pd1'
_cell_volume 75.60197155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_HoBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71219200
_cell_length_b 6.71219200
_cell_length_c 6.71219200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiPd
_chemical_formula_sum 'Ho4 Bi4 Pd4'
_cell_volume 302.40788625
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.7402409093656224,
1.9376429290972246,
4.74623648
],
[
0,
0,
0
],
[
4.110361364048432,
2.906464393645835,
7.11935472
]
] | [
[
4.110361364048433,
0,
2.3731182399999997
],
[
1.37012045468281,
3.8752858581944456,
2.37311824
],
[
0,
0,
4.746236479999999
]
] | [
67,
83,
46
] | [
1,
1,
1
] | -0.932241 | 0 | 0 | 216 | 216 | [
"Bi",
"Ho",
"Pd"
] |
mp-1205681 | mp-1205681 | K2NaPdF6 | # generated using pymatgen
data_K2NaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14982278
_cell_length_b 6.14982278
_cell_length_c 6.14982278
_cell_angle_alpha 121.69369664
_cell_angle_beta 121.69369664
_cell_angle_gamma 87.09064001
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaPdF6
_chemical_formula_sum 'K2 Na1 Pd1 F6'
_cell_volume 160.03006505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
K K1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23470400 0.23470400 0.46940900 1
F F5 1 0.76529600 0.76529600 0.53059100 1
F F6 1 0.23470400 0.76529600 0.00000000 1
F F7 1 0.76529600 0.23470400 0.00000000 1
F F8 1 0.24687900 0.24687900 0.00000000 1
F F9 1 0.75312100 0.75312100 0.00000000 1
| # generated using pymatgen
data_K2NaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99172000
_cell_length_b 5.99172000
_cell_length_c 8.91514800
_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 'K4 Na2 Pd2 F12'
_cell_volume 320.06012985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
K K1 1 0.00000000 0.50000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.25000000 1.0
K K3 1 0.50000000 0.00000000 0.25000000 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.73470450 0.73470450 0.50000000 1.0
F F9 1 0.76529550 0.76529550 0.00000000 1.0
F F10 1 0.23470450 0.76529550 0.00000000 1.0
F F11 1 0.76529550 0.23470450 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.75312100 1.0
F F13 1 0.50000000 0.50000000 0.74687900 1.0
F F14 1 0.23470450 0.23470450 0.00000000 1.0
F F15 1 0.26529550 0.26529550 0.50000000 1.0
F F16 1 0.73470450 0.26529550 0.50000000 1.0
F F17 1 0.26529550 0.73470450 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.25312100 1.0
F F19 1 0.00000000 0.00000000 0.24687900 1.0
| [
[
3.517481169652463,
1.2432364406717722,
0.1560704879301296
],
[
0.08705745240692586,
3.7297093220153172,
0.15607048801126913
],
[
1.8022693110296943,
2.486472881343545,
-2.9188409020293
],
[
0,
0,
0
],
[
-0.017884441796643287,
3.80577052745561... | [
[
5.232693028275231,
0,
-2.918840902110441
],
[
-1.6281544062158426,
4.97294576268709,
-2.918840901948162
],
[
0,
0,
6.14982278
]
] | [
19,
19,
11,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.50228 | 0.5881 | 0.007353 | 139 | 139 | [
"F",
"K",
"Na",
"Pd"
] |
mp-1209522 | mp-1209522 | Rb2Mn3Te4 | # generated using pymatgen
data_Rb2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50557661
_cell_length_b 10.50557661
_cell_length_c 10.50557661
_cell_angle_alpha 143.28201138
_cell_angle_beta 104.90555452
_cell_angle_gamma 86.62823438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Mn3Te4
_chemical_formula_sum 'Rb4 Mn6 Te8'
_cell_volume 647.73417838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12239700 0.26496000 0.38735700 1
Rb Rb1 1 0.87760300 0.73504000 0.61264300 1
Rb Rb2 1 0.62239700 0.23504000 0.85743600 1
Rb Rb3 1 0.37760300 0.76496000 0.14256400 1
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1
Mn Mn5 1 0.75000000 0.75000000 0.00000000 1
Mn Mn6 1 0.51705900 0.25000000 0.26705900 1
Mn Mn7 1 0.48294100 0.75000000 0.73294100 1
Mn Mn8 1 0.98294100 0.25000000 0.73294100 1
Mn Mn9 1 0.01705900 0.75000000 0.26705900 1
Te Te10 1 0.48679400 0.58135700 0.35705100 1
Te Te11 1 0.51320600 0.41864300 0.64294900 1
Te Te12 1 0.22430600 0.12974300 0.64294900 1
Te Te13 1 0.27569400 0.91864300 0.90543700 1
Te Te14 1 0.77569400 0.87025700 0.35705100 1
Te Te15 1 0.72430600 0.08135700 0.09456300 1
Te Te16 1 0.01320600 0.37025700 0.09456300 1
Te Te17 1 0.98679400 0.62974300 0.90543700 1
| # generated using pymatgen
data_Rb2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61788000
_cell_length_b 12.80451400
_cell_length_c 15.28779400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Mn3Te4
_chemical_formula_sum 'Rb8 Mn12 Te16'
_cell_volume 1295.46835580
_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 0.76496000 0.37760300 0.50000000 1.0
Rb Rb1 1 0.23504000 0.62239700 0.50000000 1.0
Rb Rb2 1 0.73504000 0.87760300 0.50000000 1.0
Rb Rb3 1 0.26496000 0.12239700 0.50000000 1.0
Rb Rb4 1 0.26496000 0.87760300 0.00000000 1.0
Rb Rb5 1 0.73504000 0.12239700 0.00000000 1.0
Rb Rb6 1 0.23504000 0.37760300 0.00000000 1.0
Rb Rb7 1 0.76496000 0.62239700 0.00000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn10 1 0.50000000 0.23294100 0.25000000 1.0
Mn Mn11 1 0.50000000 0.76705900 0.75000000 1.0
Mn Mn12 1 0.50000000 0.76705900 0.25000000 1.0
Mn Mn13 1 0.50000000 0.23294100 0.75000000 1.0
Mn Mn14 1 0.50000000 0.50000000 0.25000000 1.0
Mn Mn15 1 0.50000000 0.50000000 0.75000000 1.0
Mn Mn16 1 0.00000000 0.73294100 0.75000000 1.0
Mn Mn17 1 0.00000000 0.26705900 0.25000000 1.0
Mn Mn18 1 0.00000000 0.26705900 0.75000000 1.0
Mn Mn19 1 0.00000000 0.73294100 0.25000000 1.0
Te Te20 1 0.22580700 0.86875600 0.64445000 1.0
Te Te21 1 0.77419300 0.13124400 0.35555000 1.0
Te Te22 1 0.77419300 0.13124400 0.64445000 1.0
Te Te23 1 0.77419300 0.86875600 0.85555000 1.0
Te Te24 1 0.22580700 0.86875600 0.35555000 1.0
Te Te25 1 0.22580700 0.13124400 0.14445000 1.0
Te Te26 1 0.22580700 0.13124400 0.85555000 1.0
Te Te27 1 0.77419300 0.86875600 0.14445000 1.0
Te Te28 1 0.72580700 0.36875600 0.14445000 1.0
Te Te29 1 0.27419300 0.63124400 0.85555000 1.0
Te Te30 1 0.27419300 0.63124400 0.14445000 1.0
Te Te31 1 0.27419300 0.36875600 0.35555000 1.0
Te Te32 1 0.72580700 0.36875600 0.85555000 1.0
Te Te33 1 0.72580700 0.63124400 0.64445000 1.0
Te Te34 1 0.72580700 0.63124400 0.35555000 1.0
Te Te35 1 0.27419300 0.36875600 0.64445000 1.0
| [
[
4.933775548498824,
1.2014786705185911,
11.082621928705006
],
[
3.936864725153685,
8.614764133786995,
4.20969988051449
],
[
6.416507631496156,
6.10959025642858,
7.243355463278791
],
[
2.4541326421563543,
3.7066525478770056,
8.048966345940704
],
[
... | [
[
6.281040982961657,
0,
2.084432739833385
],
[
2.5895992906908525,
9.816242804305585,
2.7023124595707477
],
[
0,
0,
10.505576609815366
]
] | [
37,
37,
37,
37,
25,
25,
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.6618 | 0.2427 | 0 | 72 | 72 | [
"Mn",
"Rb",
"Te"
] |
mp-557510 | mp-557510 | Cu3TeS3Cl | # generated using pymatgen
data_Cu3TeS3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48178004
_cell_length_b 5.48178004
_cell_length_c 5.48177999
_cell_angle_alpha 85.04968754
_cell_angle_beta 85.04968754
_cell_angle_gamma 85.04968686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3TeS3Cl
_chemical_formula_sum 'Cu3 Te1 S3 Cl1'
_cell_volume 162.98372585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22924400 0.22924400 0.80402200 1
Cu Cu1 1 0.22924400 0.80402200 0.22924400 1
Cu Cu2 1 0.80402200 0.22924400 0.22924400 1
Te Te3 1 0.74759100 0.74759100 0.74759100 1
S S4 1 0.52820300 0.02858500 0.02858500 1
S S5 1 0.02858500 0.52820300 0.02858500 1
S S6 1 0.02858500 0.02858500 0.52820300 1
Cl Cl7 1 0.43185700 0.43185700 0.43185700 1
| # generated using pymatgen
data_Cu3TeS3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41037801
_cell_length_b 7.41037801
_cell_length_c 10.28144461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3TeS3Cl
_chemical_formula_sum 'Cu9 Te3 S9 Cl3'
_cell_volume 488.95117728
_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
Cu Cu0 1 0.14174067 0.28348133 0.08750333 1.0
Cu Cu1 1 0.14174067 0.85825933 0.08750333 1.0
Cu Cu2 1 0.71651867 0.85825933 0.08750333 1.0
Cu Cu3 1 0.80840733 0.61681467 0.42083667 1.0
Cu Cu4 1 0.80840733 0.19159267 0.42083667 1.0
Cu Cu5 1 0.38318533 0.19159267 0.42083667 1.0
Cu Cu6 1 0.47507400 0.95014800 0.75417000 1.0
Cu Cu7 1 0.47507400 0.52492600 0.75417000 1.0
Cu Cu8 1 0.04985200 0.52492600 0.75417000 1.0
Te Te9 1 0.33333333 0.66666667 0.41425767 1.0
Te Te10 1 0.00000000 0.00000000 0.74759100 1.0
Te Te11 1 0.66666667 0.33333333 0.08092433 1.0
S S12 1 0.66641200 0.83320600 0.86179100 1.0
S S13 1 0.16679400 0.83320600 0.86179100 1.0
S S14 1 0.16679400 0.33358800 0.86179100 1.0
S S15 1 0.33307867 0.16653933 0.19512433 1.0
S S16 1 0.83346067 0.16653933 0.19512433 1.0
S S17 1 0.83346067 0.66692133 0.19512433 1.0
S S18 1 0.99974533 0.49987267 0.52845767 1.0
S S19 1 0.50012733 0.49987267 0.52845767 1.0
S S20 1 0.50012733 0.00025467 0.52845767 1.0
Cl Cl21 1 0.33333333 0.66666667 0.09852367 1.0
Cl Cl22 1 0.00000000 0.00000000 0.43185700 1.0
Cl Cl23 1 0.66666667 0.33333333 0.76519033 1.0
| [
[
4.543733490914201,
4.196052734057249,
1.8034938020455538
],
[
1.4046797280113483,
4.196052734057249,
4.682411574372465
],
[
4.294376332019906,
1.0669187430458809,
4.682411574372465
],
[
1.4879926029874078,
1.3741332854374881,
1.6224460073048341
],
[
... | [
[
5.461332484720802,
0,
0.47303266089743956
],
[
0.43383212108726305,
5.444074044259466,
0.47303266089743956
],
[
0,
0,
5.48177999
]
] | [
29,
29,
29,
52,
16,
16,
16,
17
] | [
1,
1,
1
] | -0.479414 | 0.8727 | 0.066061 | 160 | 160 | [
"Cl",
"Cu",
"S",
"Te"
] |
mvc-5179 | mvc-5179 | Ca2AlCoO5 | # generated using pymatgen
data_Ca2AlCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30127968
_cell_length_b 8.30127968
_cell_length_c 5.58986313
_cell_angle_alpha 70.56233689
_cell_angle_beta 70.56233689
_cell_angle_gamma 36.90551796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCoO5
_chemical_formula_sum 'Ca4 Al2 Co2 O10'
_cell_volume 216.61267194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88251200 0.89767500 0.64424800 1
Ca Ca1 1 0.59883800 0.62114900 0.91968400 1
Ca Ca2 1 0.10232500 0.11748800 0.35575200 1
Ca Ca3 1 0.37885100 0.40116200 0.08031600 1
Al Al4 1 0.70691400 0.79099000 0.32618600 1
Al Al5 1 0.20901000 0.29308600 0.67381400 1
Co Co6 1 0.50268800 0.49731200 0.50000000 1
Co Co7 1 0.00158000 0.99842000 0.00000000 1
O O8 1 0.37032500 0.12957600 0.39055000 1
O O9 1 0.87042400 0.62967500 0.60945000 1
O O10 1 0.38302400 0.32800100 0.71023900 1
O O11 1 0.67199900 0.61697600 0.28976100 1
O O12 1 0.88228100 0.81744300 0.07699400 1
O O13 1 0.18255700 0.11771900 0.92300600 1
O O14 1 0.76207300 0.26505600 0.74370300 1
O O15 1 0.73494400 0.23792700 0.25629700 1
O O16 1 0.23613400 0.73657500 0.26421300 1
O O17 1 0.26342500 0.76386600 0.73578700 1
| # generated using pymatgen
data_Ca2AlCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.74893801
_cell_length_b 5.25508600
_cell_length_c 5.58986313
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.53738203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCoO5
_chemical_formula_sum 'Ca8 Al4 Co4 O20'
_cell_volume 433.22534421
_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 0.60990650 0.50758150 0.64424800 1.0
Ca Ca1 1 0.89000650 0.51115550 0.91968400 1.0
Ca Ca2 1 0.89009350 0.00758150 0.35575200 1.0
Ca Ca3 1 0.60999350 0.01115550 0.08031600 1.0
Ca Ca4 1 0.10990650 0.00758150 0.64424800 1.0
Ca Ca5 1 0.39000650 0.01115550 0.91968400 1.0
Ca Ca6 1 0.39009350 0.50758150 0.35575200 1.0
Ca Ca7 1 0.10999350 0.51115550 0.08031600 1.0
Al Al8 1 0.75104800 0.54203800 0.32618600 1.0
Al Al9 1 0.74895200 0.04203800 0.67381400 1.0
Al Al10 1 0.25104800 0.04203800 0.32618600 1.0
Al Al11 1 0.24895200 0.54203800 0.67381400 1.0
Co Co12 1 0.00000000 0.49731200 0.50000000 1.0
Co Co13 1 0.00000000 0.99842000 0.00000000 1.0
Co Co14 1 0.50000000 0.99731200 0.50000000 1.0
Co Co15 1 0.50000000 0.49842000 0.00000000 1.0
O O16 1 0.75004950 0.87962550 0.39055000 1.0
O O17 1 0.74995050 0.37962550 0.60945000 1.0
O O18 1 0.64448750 0.97248850 0.71023900 1.0
O O19 1 0.85551250 0.47248850 0.28976100 1.0
O O20 1 0.65013800 0.46758100 0.07699400 1.0
O O21 1 0.84986200 0.96758100 0.92300600 1.0
O O22 1 0.98643550 0.25149150 0.74370300 1.0
O O23 1 0.51356450 0.75149150 0.25629700 1.0
O O24 1 0.51364550 0.25022050 0.26421300 1.0
O O25 1 0.98635450 0.75022050 0.73578700 1.0
O O26 1 0.25004950 0.37962550 0.39055000 1.0
O O27 1 0.24995050 0.87962550 0.60945000 1.0
O O28 1 0.14448750 0.47248850 0.71023900 1.0
O O29 1 0.35551250 0.97248850 0.28976100 1.0
O O30 1 0.15013800 0.96758100 0.07699400 1.0
O O31 1 0.34986200 0.46758100 0.92300600 1.0
O O32 1 0.48643550 0.75149150 0.74370300 1.0
O O33 1 0.01356450 0.25149150 0.25629700 1.0
O O34 1 0.01364550 0.75022050 0.26421300 1.0
O O35 1 0.48635450 0.25022050 0.73578700 1.0
| [
[
0.11018860997010348,
3.3723747814497194,
0.4560959360435602
],
[
1.3176760982759277,
4.814169587647619,
4.1341460198174795
],
[
4.17841148141464,
1.8622162168144882,
4.346850748526139
],
[
2.9352919599679104,
0.4204214106165883,
0.68069031715349
],
[... | [
[
4.984895514956071,
0,
-1.6633537214982212
],
[
-0.6207094528780486,
5.234590998264207,
-1.8602007064111588
],
[
0,
0,
8.30127968
]
] | [
20,
20,
20,
20,
13,
13,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.796869 | 0 | 0.020934 | 5 | 5 | [
"Al",
"Ca",
"Co",
"O"
] |
mp-3392 | mp-3392 | Ba(TlHg)2 | # generated using pymatgen
data_Ba(TlHg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09264800
_cell_length_b 11.09264800
_cell_length_c 5.20950800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(TlHg)2
_chemical_formula_sum 'Ba4 Tl8 Hg8'
_cell_volume 641.01349554
_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 0.85205800 0.14794200 0.00000000 1
Ba Ba1 1 0.64794200 0.64794200 0.50000000 1
Ba Ba2 1 0.35205800 0.35205800 0.50000000 1
Ba Ba3 1 0.14794200 0.85205800 0.00000000 1
Tl Tl4 1 0.52933200 0.85920500 0.00000000 1
Tl Tl5 1 0.47066800 0.14079500 0.00000000 1
Tl Tl6 1 0.64079500 0.02933200 0.50000000 1
Tl Tl7 1 0.35920500 0.97066800 0.50000000 1
Tl Tl8 1 0.85920500 0.52933200 0.00000000 1
Tl Tl9 1 0.02933200 0.64079500 0.50000000 1
Tl Tl10 1 0.97066800 0.35920500 0.50000000 1
Tl Tl11 1 0.14079500 0.47066800 0.00000000 1
Hg Hg12 1 0.81246800 0.81246800 0.00000000 1
Hg Hg13 1 0.31246800 0.68753200 0.50000000 1
Hg Hg14 1 0.68753200 0.31246800 0.50000000 1
Hg Hg15 1 0.18753200 0.18753200 0.00000000 1
Hg Hg16 1 0.40460900 0.59539100 0.00000000 1
Hg Hg17 1 0.09539100 0.09539100 0.50000000 1
Hg Hg18 1 0.90460900 0.90460900 0.50000000 1
Hg Hg19 1 0.59539100 0.40460900 0.00000000 1
| # generated using pymatgen
data_Ba(TlHg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09264800
_cell_length_b 11.09264800
_cell_length_c 5.20950800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(TlHg)2
_chemical_formula_sum 'Ba4 Tl8 Hg8'
_cell_volume 641.01349554
_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 0.14794200 0.85205800 0.00000000 1.0
Ba Ba1 1 0.64794200 0.64794200 0.50000000 1.0
Ba Ba2 1 0.35205800 0.35205800 0.50000000 1.0
Ba Ba3 1 0.85205800 0.14794200 0.00000000 1.0
Tl Tl4 1 0.85920500 0.52933200 0.00000000 1.0
Tl Tl5 1 0.14079500 0.47066800 0.00000000 1.0
Tl Tl6 1 0.02933200 0.64079500 0.50000000 1.0
Tl Tl7 1 0.97066800 0.35920500 0.50000000 1.0
Tl Tl8 1 0.52933200 0.85920500 0.00000000 1.0
Tl Tl9 1 0.64079500 0.02933200 0.50000000 1.0
Tl Tl10 1 0.35920500 0.97066800 0.50000000 1.0
Tl Tl11 1 0.47066800 0.14079500 0.00000000 1.0
Hg Hg12 1 0.81246800 0.81246800 0.00000000 1.0
Hg Hg13 1 0.68753200 0.31246800 0.50000000 1.0
Hg Hg14 1 0.31246800 0.68753200 0.50000000 1.0
Hg Hg15 1 0.18753200 0.18753200 0.00000000 1.0
Hg Hg16 1 0.59539100 0.40460900 0.00000000 1.0
Hg Hg17 1 0.09539100 0.09539100 0.50000000 1.0
Hg Hg18 1 0.90460900 0.90460900 0.50000000 1.0
Hg Hg19 1 0.40460900 0.59539100 0.00000000 1.0
| [
[
-5.787423272156441e-16,
9.451579469584,
1.6410685304160006
],
[
2.6047539999999993,
7.187392530416001,
7.187392530416001
],
[
2.6047539999999993,
3.905255469583999,
3.9052554695840005
],
[
-1.0048646614777008e-16,
1.6410685304159998,
9.451579469584
],
... | [
[
5.209508,
0,
3.1899036486662646e-16
],
[
-6.792287933634145e-16,
11.092648,
6.792287933634145e-16
],
[
0,
0,
11.092648
]
] | [
56,
56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.320373 | 0 | 0.002201 | 136 | 136 | [
"Ba",
"Hg",
"Tl"
] |
mp-1189383 | mp-1189383 | Li2CdGeS4 | # generated using pymatgen
data_Li2CdGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46486400
_cell_length_b 6.90565400
_cell_length_c 7.85241500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGeS4
_chemical_formula_sum 'Li4 Cd2 Ge2 S8'
_cell_volume 350.56410997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62419700 0.66937200 0.25451600 1
Li Li1 1 0.62419700 0.66937200 0.74548400 1
Li Li2 1 0.12419700 0.33062800 0.24548400 1
Li Li3 1 0.12419700 0.33062800 0.75451600 1
Cd Cd4 1 0.12769200 0.85226000 0.50000000 1
Cd Cd5 1 0.62769200 0.14774000 0.00000000 1
Ge Ge6 1 0.12460800 0.82575600 0.00000000 1
Ge Ge7 1 0.62460800 0.17424400 0.50000000 1
S S8 1 0.72676800 0.86428900 0.50000000 1
S S9 1 0.22676800 0.13571100 0.00000000 1
S S10 1 0.24662100 0.66683900 0.22867200 1
S S11 1 0.24662100 0.66683900 0.77132800 1
S S12 1 0.74662100 0.33316100 0.27132800 1
S S13 1 0.74662100 0.33316100 0.72867200 1
S S14 1 0.77816700 0.80495800 0.00000000 1
S S15 1 0.27816700 0.19504200 0.50000000 1
| # generated using pymatgen
data_Li2CdGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46486400
_cell_length_b 6.90565400
_cell_length_c 7.85241500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGeS4
_chemical_formula_sum 'Li4 Cd2 Ge2 S8'
_cell_volume 350.56410997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62419700 0.66937200 0.74548400 1.0
Li Li1 1 0.62419700 0.66937200 0.25451600 1.0
Li Li2 1 0.12419700 0.33062800 0.75451600 1.0
Li Li3 1 0.12419700 0.33062800 0.24548400 1.0
Cd Cd4 1 0.12769200 0.85226000 0.50000000 1.0
Cd Cd5 1 0.62769200 0.14774000 0.00000000 1.0
Ge Ge6 1 0.12460800 0.82575600 0.00000000 1.0
Ge Ge7 1 0.62460800 0.17424400 0.50000000 1.0
S S8 1 0.72676800 0.86428900 0.50000000 1.0
S S9 1 0.22676800 0.13571100 0.00000000 1.0
S S10 1 0.24662100 0.66683900 0.77132800 1.0
S S11 1 0.24662100 0.66683900 0.22867200 1.0
S S12 1 0.74662100 0.33316100 0.72867200 1.0
S S13 1 0.74662100 0.33316100 0.27132800 1.0
S S14 1 0.77816700 0.80495800 0.00000000 1.0
S S15 1 0.27816700 0.19504200 0.50000000 1.0
| [
[
4.035348714208,
4.622451429288,
1.9985652561400007
],
[
4.035348714208,
4.622451429288,
5.853849743860001
],
[
0.8029167142079999,
2.283202570712,
1.9276422438600003
],
[
0.8029167142079999,
2.283202570712,
5.924772756139999
],
[
0.82551141388799... | [
[
6.464864,
0,
3.9585875022614775e-16
],
[
-4.228493533559558e-16,
6.905654,
4.228493533559558e-16
],
[
0,
0,
7.852415
]
] | [
3,
3,
3,
3,
48,
48,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.104277 | 2.2567 | 0 | 31 | 31 | [
"Cd",
"Ge",
"Li",
"S"
] |
mp-570459 | mp-570459 | Te | # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37819230
_cell_length_b 4.37819230
_cell_length_c 6.00456217
_cell_angle_alpha 89.31403603
_cell_angle_beta 89.31403603
_cell_angle_gamma 59.01512557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te3
_cell_volume 98.66528580
_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
Te Te0 1 0.31322900 0.31322900 0.66232500 1
Te Te1 1 0.68677100 0.68677100 0.33767500 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62060000
_cell_length_b 4.31285600
_cell_length_c 6.00456217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.78820701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te6
_cell_volume 197.33057161
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.81322900 0.50000000 0.33767500 1.0
Te Te1 1 0.68677100 0.00000000 0.66232500 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.31322900 0.00000000 0.33767500 1.0
Te Te4 1 0.18677100 0.50000000 0.66232500 1.0
Te Te5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.1564280004170753,
1.423172404703781,
3.9573920953727453
],
[
4.1611971734587413e-16,
2.386767052449045,
1.9947541645756273
],
[
0,
0,
0
]
] | [
[
4.3128560008341505,
0,
2.6408626483024985e-16
],
[
-2.1564280004170753,
3.809939457152826,
-0.0524159100516281
],
[
0,
0,
6.00456217
]
] | [
52,
52,
52
] | [
1,
1,
1
] | 0.043644 | 0 | 0.043644 | 12 | 12 | [
"Te"
] |
mp-6124 | mp-6124 | NaAl(SiO3)2 | # generated using pymatgen
data_NaAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45333039
_cell_length_b 6.45333039
_cell_length_c 5.29239740
_cell_angle_alpha 76.92286645
_cell_angle_beta 76.92286645
_cell_angle_gamma 84.36752769
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAl(SiO3)2
_chemical_formula_sum 'Na2 Al2 Si4 O12'
_cell_volume 208.86463769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70004600 0.29995400 0.25000000 1
Na Na1 1 0.29995400 0.70004600 0.75000000 1
Al Al2 1 0.09502000 0.90498000 0.25000000 1
Al Al3 1 0.90498000 0.09502000 0.75000000 1
Si Si4 1 0.61689300 0.80344600 0.22554300 1
Si Si5 1 0.19655400 0.38310700 0.27445700 1
Si Si6 1 0.38310700 0.19655400 0.77445700 1
Si Si7 1 0.80344600 0.61689300 0.72554300 1
O O8 1 0.65334000 0.64174800 0.50555000 1
O O9 1 0.35825200 0.34666000 0.99445000 1
O O10 1 0.34666000 0.35825200 0.49445000 1
O O11 1 0.64174800 0.65334000 0.00555000 1
O O12 1 0.90101800 0.37601300 0.79100500 1
O O13 1 0.62398700 0.09898200 0.70899500 1
O O14 1 0.09898200 0.62398700 0.20899500 1
O O15 1 0.37601300 0.90101800 0.29100500 1
O O16 1 0.81552200 0.96715200 0.12681900 1
O O17 1 0.03284800 0.18447800 0.37318100 1
O O18 1 0.18447800 0.03284800 0.87318100 1
O O19 1 0.96715200 0.81552200 0.62681900 1
| # generated using pymatgen
data_NaAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56377001
_cell_length_b 8.66696001
_cell_length_c 5.29239740
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.77920438
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAl(SiO3)2
_chemical_formula_sum 'Na4 Al4 Si8 O24'
_cell_volume 417.72927567
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.29995400 0.75000000 1.0
Na Na1 1 0.00000000 0.70004600 0.25000000 1.0
Na Na2 1 0.50000000 0.79995400 0.75000000 1.0
Na Na3 1 0.50000000 0.20004600 0.25000000 1.0
Al Al4 1 0.00000000 0.90498000 0.75000000 1.0
Al Al5 1 0.00000000 0.09502000 0.25000000 1.0
Al Al6 1 0.50000000 0.40498000 0.75000000 1.0
Al Al7 1 0.50000000 0.59502000 0.25000000 1.0
Si Si8 1 0.21016950 0.59327650 0.77445700 1.0
Si Si9 1 0.78983050 0.59327650 0.72554300 1.0
Si Si10 1 0.78983050 0.40672350 0.22554300 1.0
Si Si11 1 0.21016950 0.40672350 0.27445700 1.0
Si Si12 1 0.71016950 0.09327650 0.77445700 1.0
Si Si13 1 0.28983050 0.09327650 0.72554300 1.0
Si Si14 1 0.28983050 0.90672350 0.22554300 1.0
Si Si15 1 0.71016950 0.90672350 0.27445700 1.0
O O16 1 0.14754400 0.49420400 0.49445000 1.0
O O17 1 0.85245600 0.49420400 0.00555000 1.0
O O18 1 0.85245600 0.50579600 0.50555000 1.0
O O19 1 0.14754400 0.50579600 0.99445000 1.0
O O20 1 0.13851550 0.23749750 0.20899500 1.0
O O21 1 0.86148450 0.23749750 0.29100500 1.0
O O22 1 0.86148450 0.76250250 0.79100500 1.0
O O23 1 0.13851550 0.76250250 0.70899500 1.0
O O24 1 0.39133700 0.57581500 0.87318100 1.0
O O25 1 0.60866300 0.57581500 0.62681900 1.0
O O26 1 0.60866300 0.42418500 0.12681900 1.0
O O27 1 0.39133700 0.42418500 0.37318100 1.0
O O28 1 0.64754400 0.99420400 0.49445000 1.0
O O29 1 0.35245600 0.99420400 0.00555000 1.0
O O30 1 0.35245600 0.00579600 0.50555000 1.0
O O31 1 0.64754400 0.00579600 0.99445000 1.0
O O32 1 0.63851550 0.73749750 0.20899500 1.0
O O33 1 0.36148450 0.73749750 0.29100500 1.0
O O34 1 0.36148450 0.26250250 0.79100500 1.0
O O35 1 0.63851550 0.26250250 0.70899500 1.0
O O36 1 0.89133700 0.07581500 0.87318100 1.0
O O37 1 0.10866300 0.07581500 0.62681900 1.0
O O38 1 0.10866300 0.92418500 0.12681900 1.0
O O39 1 0.89133700 0.92418500 0.37318100 1.0
| [
[
4.8127503473441315,
4.395078231264094,
3.2771972058777843
],
[
1.6942937247068253,
1.8831923841870246,
5.006979230091497
],
[
3.9948169806408407,
0.5965612738801647,
6.798421806348597
],
[
2.5122270914101166,
5.681709341570954,
1.4857546296206838
],
... | [
[
5.155146192119696,
0,
1.197471493356127
],
[
1.3518978799312606,
6.278270615451119,
0.6333745526131541
],
[
0,
0,
6.45333039
]
] | [
11,
11,
13,
13,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.160414 | 5.2268 | 0.031104 | 15 | 15 | [
"Al",
"Na",
"O",
"Si"
] |
mp-570491 | mp-570491 | TaNi3 | # generated using pymatgen
data_TaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53645640
_cell_length_b 4.53645640
_cell_length_c 4.53645640
_cell_angle_alpha 132.84856433
_cell_angle_beta 132.84856433
_cell_angle_gamma 68.89206875
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi3
_chemical_formula_sum 'Ta1 Ni3'
_cell_volume 49.26282212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_TaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62880800
_cell_length_b 3.62880800
_cell_length_c 7.48206200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi3
_chemical_formula_sum 'Ta2 Ni6'
_cell_volume 98.52564407
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.3462798408786147,
1.6325285206902906,
-1.4513803644444057
],
[
0.35645986062755225,
2.448792781035436,
0.8168478355023621
],
[
2.336099821129677,
0.8162642603451453,
0.8168478356088251
]
] | [
[
3.3259198013807394,
0,
-1.4513803643379428
],
[
-0.6333601196235101,
3.2650570413805813,
-1.4513803645508687
],
[
0,
0,
4.536456399999999
]
] | [
73,
28,
28,
28
] | [
1,
1,
1
] | -0.360777 | 0 | 0 | 139 | 139 | [
"Ta",
"Ni"
] |
mp-6992 | mp-6992 | Eu(NiAs)2 | # generated using pymatgen
data_Eu(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85393924
_cell_length_b 5.85393924
_cell_length_c 5.85393924
_cell_angle_alpha 138.92882642
_cell_angle_beta 138.92882642
_cell_angle_gamma 59.48339409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(NiAs)2
_chemical_formula_sum 'Eu1 Ni2 As2'
_cell_volume 85.73377025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.63329900 0.63329900 0.00000000 1
As As4 1 0.36670100 0.36670100 0.00000000 1
| # generated using pymatgen
data_Eu(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10699600
_cell_length_b 4.10699600
_cell_length_c 10.16560801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(NiAs)2
_chemical_formula_sum 'Eu2 Ni4 As4'
_cell_volume 171.46754085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.86670100 1.0
As As7 1 0.00000000 0.00000000 0.63329900 1.0
As As8 1 0.00000000 0.00000000 0.36670100 1.0
As As9 1 0.50000000 0.50000000 0.13329900 1.0
| [
[
0,
0,
0
],
[
2.749593184922503,
0.9519908283476767,
1.4862802417415129
],
[
0.5567498403826302,
2.8559724850430306,
1.4862802418312544
],
[
2.0939037315827154,
2.4115793584070215,
-0.2641257915610909
],
[
1.2124392937224175,
1.396383954983685... | [
[
3.8460148571924395,
0,
-1.4406893783033585
],
[
-0.5396718318873065,
3.8079633133907076,
-1.440689378123875
],
[
0,
0,
5.853939240000001
]
] | [
63,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.734636 | 0 | 0 | 139 | 139 | [
"As",
"Eu",
"Ni"
] |
mp-1188677 | mp-1188677 | YbGe2Pt | # generated using pymatgen
data_YbGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50414184
_cell_length_b 9.50414184
_cell_length_c 9.50414184
_cell_angle_alpha 153.37973480
_cell_angle_beta 123.98600718
_cell_angle_gamma 63.06456063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGe2Pt
_chemical_formula_sum 'Yb4 Ge8 Pt4'
_cell_volume 316.42442623
_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 0.25912000 0.00000000 0.25912000 1
Yb Yb1 1 0.74088000 0.00000000 0.74088000 1
Yb Yb2 1 0.29700500 0.79700500 0.50000000 1
Yb Yb3 1 0.70299500 0.20299500 0.50000000 1
Ge Ge4 1 0.92275600 0.42275600 0.50000000 1
Ge Ge5 1 0.07724400 0.57724400 0.50000000 1
Ge Ge6 1 0.42532800 0.42532800 0.00000000 1
Ge Ge7 1 0.57467200 0.57467200 0.00000000 1
Ge Ge8 1 0.05132100 0.19925300 0.85206800 1
Ge Ge9 1 0.94867900 0.80074700 0.14793200 1
Ge Ge10 1 0.34718500 0.19925300 0.14793200 1
Ge Ge11 1 0.65281500 0.80074700 0.85206800 1
Pt Pt12 1 0.10423000 0.35264300 0.75158800 1
Pt Pt13 1 0.89577000 0.64735700 0.24841200 1
Pt Pt14 1 0.60105500 0.35264300 0.24841200 1
Pt Pt15 1 0.39894500 0.64735700 0.75158800 1
| # generated using pymatgen
data_YbGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37612200
_cell_length_b 8.92589800
_cell_length_c 16.20162799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGe2Pt
_chemical_formula_sum 'Yb8 Ge16 Pt8'
_cell_volume 632.84885168
_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
Yb Yb0 1 0.00000000 0.25912000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.74088000 0.00000000 1.0
Yb Yb2 1 0.00000000 0.50000000 0.20299500 1.0
Yb Yb3 1 0.50000000 0.00000000 0.29700500 1.0
Yb Yb4 1 0.50000000 0.75912000 0.50000000 1.0
Yb Yb5 1 0.50000000 0.24088000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.70299500 1.0
Yb Yb7 1 0.00000000 0.50000000 0.79700500 1.0
Ge Ge8 1 0.50000000 0.00000000 0.07724400 1.0
Ge Ge9 1 0.00000000 0.50000000 0.42275600 1.0
Ge Ge10 1 0.50000000 0.50000000 0.07467200 1.0
Ge Ge11 1 0.00000000 0.00000000 0.42532800 1.0
Ge Ge12 1 0.50000000 0.35206800 0.30074700 1.0
Ge Ge13 1 0.00000000 0.14793200 0.19925300 1.0
Ge Ge14 1 0.50000000 0.64793200 0.30074700 1.0
Ge Ge15 1 0.00000000 0.85206800 0.19925300 1.0
Ge Ge16 1 0.00000000 0.50000000 0.57724400 1.0
Ge Ge17 1 0.50000000 0.00000000 0.92275600 1.0
Ge Ge18 1 0.00000000 0.00000000 0.57467200 1.0
Ge Ge19 1 0.50000000 0.50000000 0.92532800 1.0
Ge Ge20 1 0.00000000 0.85206800 0.80074700 1.0
Ge Ge21 1 0.50000000 0.64793200 0.69925300 1.0
Ge Ge22 1 0.00000000 0.14793200 0.80074700 1.0
Ge Ge23 1 0.50000000 0.35206800 0.69925300 1.0
Pt Pt24 1 0.50000000 0.25158750 0.14735750 1.0
Pt Pt25 1 0.00000000 0.24841250 0.35264250 1.0
Pt Pt26 1 0.50000000 0.74841250 0.14735750 1.0
Pt Pt27 1 0.00000000 0.75158750 0.35264250 1.0
Pt Pt28 1 0.00000000 0.75158750 0.64735750 1.0
Pt Pt29 1 0.50000000 0.74841250 0.85264250 1.0
Pt Pt30 1 0.00000000 0.24841250 0.64735750 1.0
Pt Pt31 1 0.50000000 0.25158750 0.85264250 1.0
| [
[
3.5239208136607134,
5.7921664374674275,
5.391325509572003
],
[
-0.2569412754328172,
2.025788477589569,
-1.0860801323867437
],
[
0.16738459550733603,
5.495983215510494,
0.7075277506757867
],
[
3.0995949427205596,
2.321971699546504,
3.5977176265094726
],... | [
[
4.258571369938367,
0,
-1.0074788478612697
],
[
-0.9915918317104708,
7.817954915056997,
-4.191417614953472
],
[
0,
0,
9.50414184
]
] | [
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.811728 | 0 | 0.001258 | 71 | 71 | [
"Ge",
"Pt",
"Yb"
] |
mp-1490 | mp-1490 | AlAu4 | # generated using pymatgen
data_AlAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05465000
_cell_length_b 7.05465000
_cell_length_c 7.05465000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAu4
_chemical_formula_sum 'Al4 Au16'
_cell_volume 351.09643229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.06340700 0.06340700 0.06340700 1
Al Al1 1 0.43659300 0.93659300 0.56340700 1
Al Al2 1 0.56340700 0.43659300 0.93659300 1
Al Al3 1 0.93659300 0.56340700 0.43659300 1
Au Au4 1 0.68255600 0.68255600 0.68255600 1
Au Au5 1 0.81744400 0.31744400 0.18255600 1
Au Au6 1 0.18255600 0.81744400 0.31744400 1
Au Au7 1 0.31744400 0.18255600 0.81744400 1
Au Au8 1 0.78510900 0.94922100 0.38618900 1
Au Au9 1 0.38618900 0.78510900 0.94922100 1
Au Au10 1 0.94922100 0.38618900 0.78510900 1
Au Au11 1 0.55077900 0.61381100 0.28510900 1
Au Au12 1 0.88618900 0.71489100 0.05077900 1
Au Au13 1 0.05077900 0.88618900 0.71489100 1
Au Au14 1 0.11381100 0.21489100 0.44922100 1
Au Au15 1 0.61381100 0.28510900 0.55077900 1
Au Au16 1 0.44922100 0.11381100 0.21489100 1
Au Au17 1 0.28510900 0.55077900 0.61381100 1
Au Au18 1 0.21489100 0.44922100 0.11381100 1
Au Au19 1 0.71489100 0.05077900 0.88618900 1
| # generated using pymatgen
data_AlAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05465000
_cell_length_b 7.05465000
_cell_length_c 7.05465000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAu4
_chemical_formula_sum 'Al4 Au16'
_cell_volume 351.09643229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.06340700 0.06340700 0.06340700 1.0
Al Al1 1 0.43659300 0.93659300 0.56340700 1.0
Al Al2 1 0.56340700 0.43659300 0.93659300 1.0
Al Al3 1 0.93659300 0.56340700 0.43659300 1.0
Au Au4 1 0.68255600 0.68255600 0.68255600 1.0
Au Au5 1 0.81744400 0.31744400 0.18255600 1.0
Au Au6 1 0.18255600 0.81744400 0.31744400 1.0
Au Au7 1 0.31744400 0.18255600 0.81744400 1.0
Au Au8 1 0.78510900 0.94922100 0.38618900 1.0
Au Au9 1 0.38618900 0.78510900 0.94922100 1.0
Au Au10 1 0.94922100 0.38618900 0.78510900 1.0
Au Au11 1 0.55077900 0.61381100 0.28510900 1.0
Au Au12 1 0.88618900 0.71489100 0.05077900 1.0
Au Au13 1 0.05077900 0.88618900 0.71489100 1.0
Au Au14 1 0.11381100 0.21489100 0.44922100 1.0
Au Au15 1 0.61381100 0.28510900 0.55077900 1.0
Au Au16 1 0.44922100 0.11381100 0.21489100 1.0
Au Au17 1 0.28510900 0.55077900 0.61381100 1.0
Au Au18 1 0.21489100 0.44922100 0.11381100 1.0
Au Au19 1 0.71489100 0.05077900 0.88618900 1.0
| [
[
0.44731419255,
0.44731419255,
0.44731419255000004
],
[
3.0800108074499994,
6.60733580745,
3.97463919255
],
[
3.9746391925499998,
3.08001080745,
6.60733580745
],
[
6.60733580745,
3.9746391925499998,
3.0800108074500008
],
[
4.8151936854,
4.8151... | [
[
7.05465,
0,
4.3197272708024376e-16
],
[
-4.3197272708024376e-16,
7.05465,
4.3197272708024376e-16
],
[
0,
0,
7.05465
]
] | [
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.210942 | 0 | 0 | 198 | 198 | [
"Al",
"Au"
] |
mp-1207786 | mp-1207786 | Y3Fe2Si3 | # generated using pymatgen
data_Y3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68385405
_cell_length_b 5.68385405
_cell_length_c 13.65460000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.92030552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Fe2Si3
_chemical_formula_sum 'Y6 Fe4 Si6'
_cell_volume 295.62806894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63664300 0.36335700 0.25000000 1
Y Y1 1 0.36335700 0.63664300 0.75000000 1
Y Y2 1 0.92107800 0.07892200 0.11228700 1
Y Y3 1 0.07892200 0.92107800 0.88771300 1
Y Y4 1 0.07892200 0.92107800 0.61228700 1
Y Y5 1 0.92107800 0.07892200 0.38771300 1
Fe Fe6 1 0.78455300 0.21544700 0.58045400 1
Fe Fe7 1 0.21544700 0.78455300 0.41954600 1
Fe Fe8 1 0.21544700 0.78455300 0.08045400 1
Fe Fe9 1 0.78455300 0.21544700 0.91954600 1
Si Si10 1 0.32551000 0.67449000 0.25000000 1
Si Si11 1 0.67449000 0.32551000 0.75000000 1
Si Si12 1 0.62749100 0.37250900 0.04002500 1
Si Si13 1 0.37250900 0.62749100 0.95997500 1
Si Si14 1 0.37250900 0.62749100 0.54002500 1
Si Si15 1 0.62749100 0.37250900 0.45997500 1
| # generated using pymatgen
data_Y3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08120200
_cell_length_b 10.60983401
_cell_length_c 13.65460000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Fe2Si3
_chemical_formula_sum 'Y12 Fe8 Si12'
_cell_volume 591.25613873
_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 0.36335700 0.75000000 1.0
Y Y1 1 0.50000000 0.13664300 0.25000000 1.0
Y Y2 1 0.00000000 0.07892200 0.61228700 1.0
Y Y3 1 0.50000000 0.42107800 0.38771300 1.0
Y Y4 1 0.50000000 0.42107800 0.11228700 1.0
Y Y5 1 0.00000000 0.07892200 0.88771300 1.0
Y Y6 1 0.50000000 0.86335700 0.75000000 1.0
Y Y7 1 0.00000000 0.63664300 0.25000000 1.0
Y Y8 1 0.50000000 0.57892200 0.61228700 1.0
Y Y9 1 0.00000000 0.92107800 0.38771300 1.0
Y Y10 1 0.00000000 0.92107800 0.11228700 1.0
Y Y11 1 0.50000000 0.57892200 0.88771300 1.0
Fe Fe12 1 0.00000000 0.21544700 0.08045400 1.0
Fe Fe13 1 0.50000000 0.28455300 0.91954600 1.0
Fe Fe14 1 0.50000000 0.28455300 0.58045400 1.0
Fe Fe15 1 0.00000000 0.21544700 0.41954600 1.0
Fe Fe16 1 0.50000000 0.71544700 0.08045400 1.0
Fe Fe17 1 0.00000000 0.78455300 0.91954600 1.0
Fe Fe18 1 0.00000000 0.78455300 0.58045400 1.0
Fe Fe19 1 0.50000000 0.71544700 0.41954600 1.0
Si Si20 1 0.50000000 0.17449000 0.75000000 1.0
Si Si21 1 0.00000000 0.32551000 0.25000000 1.0
Si Si22 1 0.00000000 0.37250900 0.54002500 1.0
Si Si23 1 0.50000000 0.12749100 0.45997500 1.0
Si Si24 1 0.50000000 0.12749100 0.04002500 1.0
Si Si25 1 0.00000000 0.37250900 0.95997500 1.0
Si Si26 1 0.00000000 0.67449000 0.75000000 1.0
Si Si27 1 0.50000000 0.82551000 0.25000000 1.0
Si Si28 1 0.50000000 0.87250900 0.54002500 1.0
Si Si29 1 0.00000000 0.62749100 0.45997500 1.0
Si Si30 1 0.00000000 0.62749100 0.04002500 1.0
Si Si31 1 0.50000000 0.87250900 0.95997500 1.0
| [
[
-1.563301763664046e-16,
3.8551574552909225,
10.240950000000002
],
[
2.0406010015533176,
1.4497595482220447,
3.4136500000000023
],
[
9.661047614285387e-17,
0.8373493195025011,
12.1213659298
],
[
2.0406010015533176,
4.467567684010466,
1.5332340702000034
... | [
[
4.081202003106635,
0,
1.1561104348879745e-15
],
[
-2.040601001553317,
5.3049170035129665,
3.4803568345766094e-16
],
[
0,
0,
13.6546
]
] | [
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.642005 | 0 | 0.003047 | 63 | 63 | [
"Fe",
"Si",
"Y"
] |
mp-1225137 | mp-1225137 | EuMgGa3 | # generated using pymatgen
data_EuMgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34455100
_cell_length_b 4.34455100
_cell_length_c 6.47963474
_cell_angle_alpha 70.41247057
_cell_angle_beta 70.41247057
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgGa3
_chemical_formula_sum 'Eu1 Mg1 Ga3'
_cell_volume 107.68437209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.39037100 0.39037100 0.21925700 1
Ga Ga3 1 0.60962900 0.60962900 0.78074300 1
Ga Ga4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_EuMgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34455100
_cell_length_b 4.34455100
_cell_length_c 11.41019001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgGa3
_chemical_formula_sum 'Eu2 Mg2 Ga6'
_cell_volume 215.36874430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg2 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.10962850 1.0
Ga Ga5 1 0.00000000 0.00000000 0.39037150 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.60962850 1.0
Ga Ga8 1 0.50000000 0.50000000 0.89037150 1.0
Ga Ga9 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9402808967203593,
1.0150471163851658,
1.783321838618136
],
[
1.3955196021049774,
1.5849838916700392,
3.921780775153819
],
[
2.179336420454938,
2.4752045738706223,
-0.35513743208590925
],
[
0.6345751258395568,
3.0451413491554957... | [
[
4.09313378216076,
0,
-1.4564955313818684
],
[
-0.518277759600844,
4.060188465540661,
-1.4564961997185941
],
[
0,
0,
6.479635074168372
]
] | [
63,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.424545 | 0 | 0 | 119 | 119 | [
"Eu",
"Ga",
"Mg"
] |
mp-1205912 | mp-1205912 | K3LuF6 | # generated using pymatgen
data_K3LuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57507766
_cell_length_b 6.57507766
_cell_length_c 6.57507766
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3LuF6
_chemical_formula_sum 'K3 Lu1 F6'
_cell_volume 200.99611465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77268100 0.77268100 0.22731900 1
F F5 1 0.22731900 0.22731900 0.77268100 1
F F6 1 0.77268100 0.22731900 0.77268100 1
F F7 1 0.22731900 0.77268100 0.22731900 1
F F8 1 0.22731900 0.77268100 0.77268100 1
F F9 1 0.77268100 0.22731900 0.22731900 1
| # generated using pymatgen
data_K3LuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29856400
_cell_length_b 9.29856400
_cell_length_c 9.29856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3LuF6
_chemical_formula_sum 'K12 Lu4 F24'
_cell_volume 803.98445872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.77268100 0.00000000 0.00000000 1.0
F F17 1 0.72731900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.27268100 1.0
F F19 1 0.00000000 0.50000000 0.72731900 1.0
F F20 1 0.00000000 0.77268100 0.00000000 1.0
F F21 1 0.00000000 0.22731900 0.00000000 1.0
F F22 1 0.77268100 0.50000000 0.50000000 1.0
F F23 1 0.72731900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.77268100 1.0
F F25 1 0.00000000 0.00000000 0.22731900 1.0
F F26 1 0.00000000 0.27268100 0.50000000 1.0
F F27 1 0.00000000 0.72731900 0.50000000 1.0
F F28 1 0.27268100 0.00000000 0.50000000 1.0
F F29 1 0.22731900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.77268100 1.0
F F31 1 0.50000000 0.50000000 0.22731900 1.0
F F32 1 0.50000000 0.77268100 0.50000000 1.0
F F33 1 0.50000000 0.22731900 0.50000000 1.0
F F34 1 0.27268100 0.50000000 0.00000000 1.0
F F35 1 0.22731900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.27268100 1.0
F F37 1 0.50000000 0.00000000 0.72731900 1.0
F F38 1 0.50000000 0.27268100 0.00000000 1.0
F F39 1 0.50000000 0.72731900 0.00000000 1.0
| [
[
1.8980614284718471,
1.3421321071810675,
3.2875388299999986
],
[
5.694184285415542,
4.026396321543205,
9.86261649
],
[
3.7961228569436942,
2.6842642143621362,
6.575077660000001
],
[
0,
0,
0
],
[
5.866384010452221,
4.148159914835099,
6.5750... | [
[
5.694184285415542,
0,
3.287538830000001
],
[
1.8980614284718471,
5.3685284287242725,
3.2875388300000004
],
[
0,
0,
6.57507766
]
] | [
19,
19,
19,
71,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.580702 | 6.0081 | 0.05794 | 225 | 225 | [
"F",
"K",
"Lu"
] |
mp-19378 | mp-19378 | CrAgO2 | # generated using pymatgen
data_CrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06222236
_cell_length_b 3.06222266
_cell_length_c 12.61712460
_cell_angle_alpha 96.97012749
_cell_angle_beta 89.99999756
_cell_angle_gamma 119.99999930
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgO2
_chemical_formula_sum 'Cr2 Ag2 O4'
_cell_volume 101.45148545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 0.25000000 1
Cr Cr1 1 0.25000000 0.50000000 0.75000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.44339200 0.88678400 0.33017700 1
O O5 1 0.94339200 0.88678400 0.83017700 1
O O6 1 0.05660800 0.11321600 0.16982300 1
O O7 1 0.55660800 0.11321600 0.66982300 1
| # generated using pymatgen
data_CrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06222260
_cell_length_b 3.06222260
_cell_length_c 18.73896267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgO2
_chemical_formula_sum 'Cr3 Ag3 O6'
_cell_volume 152.17723639
_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
Cr Cr0 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr1 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr2 1 1.00000000 1.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag4 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.88678467 1.0
O O7 1 0.33333333 0.66666667 0.77988200 1.0
O O8 1 0.66666667 0.33333333 0.22011800 1.0
O O9 1 0.00000000 0.00000000 0.11321533 1.0
O O10 1 0.33333333 0.66666667 0.55345133 1.0
O O11 1 0.66666667 0.33333333 0.44654867 1.0
| [
[
3.402503456977049,
1.984011016023859,
10.020253164324775
],
[
1.13416781899235,
0.6613370053412865,
3.340084388108257
],
[
0,
0,
0
],
[
2.2683356379846993,
1.322674010682573,
6.680168776216517
],
[
2.0115267899859695,
1.1729261498891346,
... | [
[
3.0395913454639025,
0,
0.3716064474181149
],
[
1.4970799305054963,
2.645348021365146,
0.3716063907162167
],
[
0,
0,
12.617124714298702
]
] | [
24,
24,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.687331 | 1.6956 | 0 | 166 | 166 | [
"Cr",
"Ag",
"O"
] |
mp-7936 | mp-7936 | LiNbS2 | # generated using pymatgen
data_LiNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38346779
_cell_length_b 3.38346779
_cell_length_c 12.94769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999592
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbS2
_chemical_formula_sum 'Li2 Nb2 S4'
_cell_volume 128.36517087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.25000000 1
Nb Nb3 1 0.00000000 0.00000000 0.75000000 1
S S4 1 0.33333300 0.66666700 0.12792000 1
S S5 1 0.33333300 0.66666700 0.37208000 1
S S6 1 0.66666700 0.33333300 0.62792000 1
S S7 1 0.66666700 0.33333300 0.87208000 1
| # generated using pymatgen
data_LiNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38346779
_cell_length_b 3.38346779
_cell_length_c 12.94769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbS2
_chemical_formula_sum 'Li2 Nb2 S4'
_cell_volume 128.36516549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.25000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.75000000 1.0
S S4 1 0.33333333 0.66666667 0.12792000 1.0
S S5 1 0.33333333 0.66666667 0.37208000 1.0
S S6 1 0.66666667 0.33333333 0.62792000 1.0
S S7 1 0.66666667 0.33333333 0.87208000 1.0
| [
[
0,
0,
0
],
[
0,
0,
6.4738475
],
[
0,
0,
9.71077125
],
[
0,
0,
3.2369237499999985
],
[
1.6917339993278373,
0.9767229995975614,
11.2914258556
],
[
1.6917339993278373,
0.9767229995975614,
8.130116644400001
],
[
-8.255... | [
[
3.3834679986556755,
0,
9.584584777665445e-16
],
[
-1.6917339993278386,
2.930168998792684,
2.0717764995208345e-16
],
[
0,
0,
12.947695
]
] | [
3,
3,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.554922 | 0.806 | 0 | 194 | 194 | [
"Li",
"Nb",
"S"
] |
mp-999141 | mp-999141 | TbAu | # generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84276015
_cell_length_b 5.84276015
_cell_length_c 4.70015100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.69545614
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb2 Au2'
_cell_volume 97.24279812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86089300 0.13910700 0.75000000 1
Tb Tb1 1 0.13910700 0.86089300 0.25000000 1
Au Au2 1 0.58827000 0.41173000 0.75000000 1
Au Au3 1 0.41173000 0.58827000 0.25000000 1
| # generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73730800
_cell_length_b 11.07176199
_cell_length_c 4.70015100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb4 Au4'
_cell_volume 194.48559597
_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 0.63910700 0.75000000 1.0
Tb Tb1 1 0.00000000 0.86089300 0.25000000 1.0
Tb Tb2 1 0.00000000 0.13910700 0.75000000 1.0
Tb Tb3 1 0.50000000 0.36089300 0.25000000 1.0
Au Au4 1 0.50000000 0.91173000 0.75000000 1.0
Au Au5 1 0.00000000 0.58827000 0.25000000 1.0
Au Au6 1 0.00000000 0.41173000 0.75000000 1.0
Au Au7 1 0.50000000 0.08827000 0.25000000 1.0
| [
[
3.0484336984190437,
3.52511325,
3.188214118462343
],
[
0.49257975902461515,
1.17503775,
1.4592658292761023
],
[
2.083071986610381,
3.52511325,
0.32833339229659514
],
[
1.4579414708332772,
1.17503775,
4.319146555441851
]
] | [
[
3.541013457443658,
0,
-1.1952802022615558
],
[
7.558419280000292e-16,
4.700151,
2.8780124388296155e-16
],
[
0,
0,
5.84276015
]
] | [
65,
65,
79,
79
] | [
1,
1,
1
] | -0.874899 | 0 | 0 | 63 | 63 | [
"Au",
"Tb"
] |
mp-1181926 | mp-1181926 | CaH2 | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78750200
_cell_length_b 5.36071200
_cell_length_c 6.68301900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2
_chemical_formula_sum 'Ca4 H8'
_cell_volume 135.69006247
_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 0.74846000 0.58931000 1
Ca Ca1 1 0.25000000 0.24846000 0.91069000 1
Ca Ca2 1 0.75000000 0.25154000 0.41069000 1
Ca Ca3 1 0.75000000 0.75154000 0.08931000 1
H H4 1 0.25000000 0.76005700 0.91924200 1
H H5 1 0.25000000 0.26005700 0.58075800 1
H H6 1 0.75000000 0.23994300 0.08075800 1
H H7 1 0.75000000 0.73994300 0.41924200 1
H H8 1 0.25000000 0.99821900 0.25552200 1
H H9 1 0.25000000 0.49821900 0.24447800 1
H H10 1 0.75000000 0.00178100 0.74447800 1
H H11 1 0.75000000 0.50178100 0.75552200 1
| # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78750200
_cell_length_b 5.36071200
_cell_length_c 6.68301900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2
_chemical_formula_sum 'Ca4 H8'
_cell_volume 135.69006247
_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 0.74846000 0.41069000 1.0
Ca Ca1 1 0.25000000 0.24846000 0.08931000 1.0
Ca Ca2 1 0.75000000 0.25154000 0.58931000 1.0
Ca Ca3 1 0.75000000 0.75154000 0.91069000 1.0
H H4 1 0.25000000 0.76005700 0.08075800 1.0
H H5 1 0.25000000 0.26005700 0.41924200 1.0
H H6 1 0.75000000 0.23994300 0.91924200 1.0
H H7 1 0.75000000 0.73994300 0.58075800 1.0
H H8 1 0.25000000 0.99821900 0.74447800 1.0
H H9 1 0.25000000 0.49821900 0.75552200 1.0
H H10 1 0.75000000 0.00178100 0.25552200 1.0
H H11 1 0.75000000 0.50178100 0.24447800 1.0
| [
[
0.9468754999999998,
4.01227850352,
3.93836992689
],
[
0.9468754999999999,
1.33192250352,
6.08615857311
],
[
2.8406265,
1.34843349648,
2.74464907311
],
[
2.8406264999999995,
4.02878949648,
0.5968604268900004
],
[
0.9468754999999998,
4.07444668... | [
[
3.787502,
0,
2.319176100532099e-16
],
[
-3.2824893959754033e-16,
5.360712,
3.2824893959754033e-16
],
[
0,
0,
6.683019
]
] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.618517 | 0.8037 | 0.055497 | 62 | 62 | [
"Ca",
"H"
] |
mp-1216308 | mp-1216308 | UCrFe | # generated using pymatgen
data_UCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08658101
_cell_length_b 5.08658101
_cell_length_c 5.08658101
_cell_angle_alpha 128.34690243
_cell_angle_beta 118.71380348
_cell_angle_gamma 84.21153249
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCrFe
_chemical_formula_sum 'U2 Cr2 Fe2'
_cell_volume 86.72197006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.11154300 0.86154300 0.25000000 1
U U1 1 0.88845700 0.13845700 0.75000000 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_UCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43192000
_cell_length_b 5.18514600
_cell_length_c 7.54755401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCrFe
_chemical_formula_sum 'U4 Cr4 Fe4'
_cell_volume 173.44394055
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.25000000 0.63845700 1.0
U U1 1 0.50000000 0.75000000 0.36154300 1.0
U U2 1 0.00000000 0.75000000 0.13845700 1.0
U U3 1 0.00000000 0.25000000 0.86154300 1.0
Cr Cr4 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr5 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr6 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
3.933781085423596,
1.6601802518667257,
7.131939398880012
],
[
1.3345610690616312,
2.6136010208783302,
2.3291702473287543
],
[
3.989246557959288,
3.8516505193490856e-17,
4.474048599852311
],
[
1.9946232789796439,
2.960708559543515e-16,
3.5086695524084983
... | [
[
3.989246557959288,
0,
1.9307580948876246
],
[
1.279095596525939,
4.2737812727450555,
2.443770541391769
],
[
0,
0,
5.086581009929372
]
] | [
92,
92,
24,
24,
26,
26
] | [
1,
1,
1
] | 0.007852 | 0 | 0.058744 | 74 | 74 | [
"Cr",
"Fe",
"U"
] |
mp-17813 | mp-17813 | ZrAu4 | # generated using pymatgen
data_ZrAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96424900
_cell_length_b 5.08360500
_cell_length_c 14.76259700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAu4
_chemical_formula_sum 'Zr4 Au16'
_cell_volume 372.55304674
_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 0.25000000 0.66276300 0.90156400 1
Zr Zr1 1 0.25000000 0.16276300 0.59843600 1
Zr Zr2 1 0.75000000 0.83723700 0.40156400 1
Zr Zr3 1 0.75000000 0.33723700 0.09843600 1
Au Au4 1 0.25000000 0.16486100 0.00054400 1
Au Au5 1 0.25000000 0.17266400 0.19735000 1
Au Au6 1 0.25000000 0.15949400 0.40018300 1
Au Au7 1 0.75000000 0.32733600 0.69735000 1
Au Au8 1 0.75000000 0.33513900 0.50054400 1
Au Au9 1 0.25000000 0.66486100 0.49945600 1
Au Au10 1 0.75000000 0.84050600 0.59981700 1
Au Au11 1 0.25000000 0.65949400 0.09981700 1
Au Au12 1 0.75000000 0.83576700 0.20161200 1
Au Au13 1 0.25000000 0.16423300 0.79838800 1
Au Au14 1 0.75000000 0.82733600 0.80265000 1
Au Au15 1 0.75000000 0.34050600 0.90018300 1
Au Au16 1 0.25000000 0.67266400 0.30265000 1
Au Au17 1 0.25000000 0.66423300 0.70161200 1
Au Au18 1 0.75000000 0.83513900 0.99945600 1
Au Au19 1 0.75000000 0.33576700 0.29838800 1
| # generated using pymatgen
data_ZrAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96424900
_cell_length_b 5.08360500
_cell_length_c 14.76259700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAu4
_chemical_formula_sum 'Zr4 Au16'
_cell_volume 372.55304674
_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 0.25000000 0.16276300 0.40156400 1.0
Zr Zr1 1 0.25000000 0.66276300 0.09843600 1.0
Zr Zr2 1 0.75000000 0.33723700 0.90156400 1.0
Zr Zr3 1 0.75000000 0.83723700 0.59843600 1.0
Au Au4 1 0.25000000 0.66486100 0.50054400 1.0
Au Au5 1 0.25000000 0.67266400 0.69735000 1.0
Au Au6 1 0.25000000 0.65949400 0.90018300 1.0
Au Au7 1 0.75000000 0.82733600 0.19735000 1.0
Au Au8 1 0.75000000 0.83513900 0.00054400 1.0
Au Au9 1 0.25000000 0.16486100 0.99945600 1.0
Au Au10 1 0.75000000 0.34050600 0.09981700 1.0
Au Au11 1 0.25000000 0.15949400 0.59981700 1.0
Au Au12 1 0.75000000 0.33576700 0.70161200 1.0
Au Au13 1 0.25000000 0.66423300 0.29838800 1.0
Au Au14 1 0.75000000 0.32733600 0.30265000 1.0
Au Au15 1 0.75000000 0.84050600 0.40018300 1.0
Au Au16 1 0.25000000 0.17266400 0.80265000 1.0
Au Au17 1 0.25000000 0.16423300 0.20161200 1.0
Au Au18 1 0.75000000 0.33513900 0.49945600 1.0
Au Au19 1 0.75000000 0.83576700 0.79838800 1.0
| [
[
1.2410622499999997,
3.369225300615,
13.309426001708001
],
[
1.24106225,
0.8274228006150001,
8.834469498292
],
[
3.7231867499999995,
4.256182199385,
5.9281275017079995
],
[
3.72318675,
1.7143796993850002,
1.4531709982920002
],
[
1.24106225,
0.... | [
[
4.964249,
0,
3.0397258240102243e-16
],
[
-3.1128102956897406e-16,
5.083605,
3.1128102956897406e-16
],
[
0,
0,
14.762597
]
] | [
40,
40,
40,
40,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.413816 | 0 | 0 | 62 | 62 | [
"Au",
"Zr"
] |
mp-1178351 | mp-1178351 | EuVO3 | # generated using pymatgen
data_EuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48374200
_cell_length_b 5.55807800
_cell_length_c 7.74553000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuVO3
_chemical_formula_sum 'Eu4 V4 O12'
_cell_volume 236.07651828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.99269200 0.03943700 0.25000000 1
Eu Eu1 1 0.49269200 0.46056300 0.75000000 1
Eu Eu2 1 0.50730800 0.53943700 0.25000000 1
Eu Eu3 1 0.00730800 0.96056300 0.75000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
V V5 1 0.50000000 0.00000000 0.50000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.56906200 0.01467100 0.75000000 1
O O9 1 0.21508400 0.20913000 0.53662900 1
O O10 1 0.21508400 0.20913000 0.96337100 1
O O11 1 0.71508400 0.29087000 0.03662900 1
O O12 1 0.71508400 0.29087000 0.46337100 1
O O13 1 0.06906200 0.48532900 0.25000000 1
O O14 1 0.93093800 0.51467100 0.75000000 1
O O15 1 0.28491600 0.70913000 0.96337100 1
O O16 1 0.28491600 0.70913000 0.53662900 1
O O17 1 0.78491600 0.79087000 0.03662900 1
O O18 1 0.78491600 0.79087000 0.46337100 1
O O19 1 0.43093800 0.98532900 0.25000000 1
| # generated using pymatgen
data_EuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48374200
_cell_length_b 5.55807800
_cell_length_c 7.74553000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuVO3
_chemical_formula_sum 'Eu4 V4 O12'
_cell_volume 236.07651828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.99269200 0.03943700 0.25000000 1.0
Eu Eu1 1 0.49269200 0.46056300 0.75000000 1.0
Eu Eu2 1 0.50730800 0.53943700 0.25000000 1.0
Eu Eu3 1 0.00730800 0.96056300 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.00000000 0.50000000 0.00000000 1.0
V V7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.56906200 0.01467100 0.75000000 1.0
O O9 1 0.21508400 0.20913000 0.53662900 1.0
O O10 1 0.21508400 0.20913000 0.96337100 1.0
O O11 1 0.71508400 0.29087000 0.03662900 1.0
O O12 1 0.71508400 0.29087000 0.46337100 1.0
O O13 1 0.06906200 0.48532900 0.25000000 1.0
O O14 1 0.93093800 0.51467100 0.75000000 1.0
O O15 1 0.28491600 0.70913000 0.96337100 1.0
O O16 1 0.28491600 0.70913000 0.53662900 1.0
O O17 1 0.78491600 0.79087000 0.03662900 1.0
O O18 1 0.78491600 0.79087000 0.46337100 1.0
O O19 1 0.43093800 0.98532900 0.25000000 1.0
| [
[
5.4436668134640005,
0.219193922086,
1.9363825000000003
],
[
2.7017958134640003,
2.559845077914,
5.8091475
],
[
2.781946186536,
2.9982329220860002,
1.9363825000000003
],
[
0.04007518653599968,
5.338884077914,
5.8091475
],
[
2.741871,
0,
1.... | [
[
5.483742,
0,
3.357823543824953e-16
],
[
-3.4033412160556613e-16,
5.558078,
3.4033412160556613e-16
],
[
0,
0,
7.74553
]
] | [
63,
63,
63,
63,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.959872 | 0 | 0 | 62 | 62 | [
"Eu",
"O",
"V"
] |
mp-20716 | mp-20716 | PbSeO3 | # generated using pymatgen
data_PbSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61486700
_cell_length_b 4.59801700
_cell_length_c 6.75887155
_cell_angle_alpha 73.14119141
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSeO3
_chemical_formula_sum 'Pb2 Se2 O6'
_cell_volume 166.99609289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63416900 0.69502300 1
Pb Pb1 1 0.75000000 0.36583100 0.30497700 1
Se Se2 1 0.75000000 0.08659900 0.83613100 1
Se Se3 1 0.25000000 0.91340100 0.16386900 1
O O4 1 0.01368700 0.79969200 0.33680100 1
O O5 1 0.51368700 0.20030800 0.66319900 1
O O6 1 0.98631300 0.20030800 0.66319900 1
O O7 1 0.48631300 0.79969200 0.33680100 1
O O8 1 0.25000000 0.29973500 0.11950800 1
O O9 1 0.75000000 0.70026500 0.88049200 1
| # generated using pymatgen
data_PbSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59801700
_cell_length_b 5.61486700
_cell_length_c 6.75887155
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.85880859
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSeO3
_chemical_formula_sum 'Pb2 Se2 O6'
_cell_volume 166.99609288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63416900 0.75000000 0.30497700 1.0
Pb Pb1 1 0.36583100 0.25000000 0.69502300 1.0
Se Se2 1 0.08659900 0.25000000 0.16386900 1.0
Se Se3 1 0.91340100 0.75000000 0.83613100 1.0
O O4 1 0.79969200 0.98631300 0.66319900 1.0
O O5 1 0.20030800 0.48631300 0.33680100 1.0
O O6 1 0.20030800 0.01368700 0.33680100 1.0
O O7 1 0.79969200 0.51368700 0.66319900 1.0
O O8 1 0.29973500 0.75000000 0.88049200 1.0
O O9 1 0.70026500 0.25000000 0.11950800 1.0
| [
[
2.7906004022922595,
1.40371675,
1.2156420897365527
],
[
1.6098045406996868,
4.211150250000001,
4.209739051606138
],
[
0.3810706676581593,
4.211150250000001,
0.9920905861276362
],
[
4.0193342753337875,
1.40371675,
4.433290555215054
],
[
3.51896862... | [
[
4.400404942991947,
0,
-1.3334904086573105
],
[
-3.438114449594051e-16,
5.614867,
3.438114449594051e-16
],
[
0,
0,
6.75887155
]
] | [
82,
82,
34,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.455733 | 2.8941 | 0 | 11 | 11 | [
"Pb",
"Se",
"O"
] |
mp-8456 | mp-8456 | SrAsPt | # generated using pymatgen
data_SrAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30164985
_cell_length_b 4.30164985
_cell_length_c 9.09908500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAsPt
_chemical_formula_sum 'Sr2 As2 Pt2'
_cell_volume 145.81374892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.33333300 0.66666700 0.75000000 1
As As3 1 0.66666700 0.33333300 0.25000000 1
Pt Pt4 1 0.33333300 0.66666700 0.25000000 1
Pt Pt5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_SrAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30164985
_cell_length_b 4.30164985
_cell_length_c 9.09908500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAsPt
_chemical_formula_sum 'Sr2 As2 Pt2'
_cell_volume 145.81374573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
As As2 1 0.33333333 0.66666667 0.75000000 1.0
As As3 1 0.66666667 0.33333333 0.25000000 1.0
Pt Pt4 1 0.33333333 0.66666667 0.25000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
4.5495425
],
[
0,
0,
0
],
[
2.150825002048007,
1.2417793346006107,
2.27477125
],
[
1.1158046709572508e-15,
2.483558669201222,
6.824313750000001
],
[
2.150825002048007,
1.2417793346006107,
6.824313750000002
],
[
1.11580467095... | [
[
4.301650004096012,
0,
1.2185582711136773e-15
],
[
-2.1508250020480046,
3.725338003801833,
2.6340008599275964e-16
],
[
0,
0,
9.099085
]
] | [
38,
38,
33,
33,
78,
78
] | [
1,
1,
1
] | -1.011278 | 0 | 0 | 194 | 194 | [
"Sr",
"As",
"Pt"
] |
mp-865415 | mp-865415 | YbTmPt2 | # generated using pymatgen
data_YbTmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85824927
_cell_length_b 4.85824927
_cell_length_c 4.85824927
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTmPt2
_chemical_formula_sum 'Yb1 Tm1 Pt2'
_cell_volume 81.08198702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 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_YbTmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87060201
_cell_length_b 6.87060201
_cell_length_c 6.87060201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTmPt2
_chemical_formula_sum 'Yb4 Tm4 Pt8'
_cell_volume 324.32794907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 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
],
[
2.804911523824803,
1.98337195912481,
4.85824927
],
[
4.207367285737204,
2.9750579386872156,
7.287373905000001
],
[
1.402455761912401,
0.9916859795624039,
2.429124635
]
] | [
[
4.207367285737204,
0,
2.4291246350000004
],
[
1.4024557619124016,
3.966743918249621,
2.4291246350000004
],
[
0,
0,
4.85824927
]
] | [
70,
69,
78,
78
] | [
1,
1,
1
] | -1.20133 | 0 | 0 | 225 | 225 | [
"Pt",
"Tm",
"Yb"
] |
mp-1105793 | mp-1105793 | Mg2B2AsIr5 | # generated using pymatgen
data_Mg2B2AsIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48834700
_cell_length_b 9.48834700
_cell_length_c 2.98909000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2B2AsIr5
_chemical_formula_sum 'Mg4 B4 As2 Ir10'
_cell_volume 269.10397295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82466500 0.32466500 0.00000000 1
Mg Mg1 1 0.17533500 0.67533500 0.00000000 1
Mg Mg2 1 0.32466500 0.17533500 0.00000000 1
Mg Mg3 1 0.67533500 0.82466500 0.00000000 1
B B4 1 0.62429300 0.12429300 0.00000000 1
B B5 1 0.37570700 0.87570700 0.00000000 1
B B6 1 0.12429300 0.37570700 0.00000000 1
B B7 1 0.87570700 0.62429300 0.00000000 1
As As8 1 0.50000000 0.50000000 0.00000000 1
As As9 1 0.00000000 0.00000000 0.00000000 1
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1
Ir Ir11 1 0.00000000 0.50000000 0.50000000 1
Ir Ir12 1 0.71620600 0.57259500 0.50000000 1
Ir Ir13 1 0.28379400 0.42740500 0.50000000 1
Ir Ir14 1 0.21620600 0.92740500 0.50000000 1
Ir Ir15 1 0.78379400 0.07259500 0.50000000 1
Ir Ir16 1 0.42740500 0.71620600 0.50000000 1
Ir Ir17 1 0.57259500 0.28379400 0.50000000 1
Ir Ir18 1 0.07259500 0.21620600 0.50000000 1
Ir Ir19 1 0.92740500 0.78379400 0.50000000 1
| # generated using pymatgen
data_Mg2B2AsIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48834700
_cell_length_b 9.48834700
_cell_length_c 2.98909000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2B2AsIr5
_chemical_formula_sum 'Mg4 B4 As2 Ir10'
_cell_volume 269.10397295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32466500 0.82466500 0.00000000 1.0
Mg Mg1 1 0.67533500 0.17533500 0.00000000 1.0
Mg Mg2 1 0.17533500 0.32466500 0.00000000 1.0
Mg Mg3 1 0.82466500 0.67533500 0.00000000 1.0
B B4 1 0.12429300 0.62429300 0.00000000 1.0
B B5 1 0.87570700 0.37570700 0.00000000 1.0
B B6 1 0.37570700 0.12429300 0.00000000 1.0
B B7 1 0.62429300 0.87570700 0.00000000 1.0
As As8 1 0.50000000 0.50000000 0.00000000 1.0
As As9 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.57259500 0.71620600 0.50000000 1.0
Ir Ir13 1 0.42740500 0.28379400 0.50000000 1.0
Ir Ir14 1 0.92740500 0.21620600 0.50000000 1.0
Ir Ir15 1 0.07259500 0.78379400 0.50000000 1.0
Ir Ir16 1 0.71620600 0.42740500 0.50000000 1.0
Ir Ir17 1 0.28379400 0.57259500 0.50000000 1.0
Ir Ir18 1 0.21620600 0.07259500 0.50000000 1.0
Ir Ir19 1 0.78379400 0.92740500 0.50000000 1.0
| [
[
2.9890899999999996,
7.824707678754999,
3.0805341787550002
],
[
-1.0186852848491818e-16,
1.6636393212449998,
6.407812821245
],
[
-1.8862831608381647e-16,
3.0805341787549994,
1.663639321245
],
[
2.9890899999999996,
6.407812821244999,
7.824707678755
],
... | [
[
2.98909,
0,
1.830289750431681e-16
],
[
-5.809936891374695e-16,
9.488347,
5.809936891374695e-16
],
[
0,
0,
9.488347
]
] | [
12,
12,
12,
12,
5,
5,
5,
5,
33,
33,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.429387 | 0 | 0 | 127 | 127 | [
"As",
"B",
"Ir",
"Mg"
] |
mp-754787 | mp-754787 | SmTlO3 | # generated using pymatgen
data_SmTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70209600
_cell_length_b 6.07196300
_cell_length_c 8.64172200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlO3
_chemical_formula_sum 'Sm4 Tl4 O12'
_cell_volume 299.20161433
_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 0.97599400 0.06911500 0.25000000 1
Sm Sm1 1 0.47599400 0.43088500 0.75000000 1
Sm Sm2 1 0.52400600 0.56911500 0.25000000 1
Sm Sm3 1 0.02400600 0.93088500 0.75000000 1
Tl Tl4 1 0.50000000 0.00000000 0.00000000 1
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1
Tl Tl6 1 0.00000000 0.50000000 0.00000000 1
Tl Tl7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.65439400 0.07755600 0.75000000 1
O O9 1 0.18956400 0.18626400 0.58067800 1
O O10 1 0.18956400 0.18626400 0.91932200 1
O O11 1 0.68956400 0.31373600 0.41932200 1
O O12 1 0.68956400 0.31373600 0.08067800 1
O O13 1 0.15439400 0.42244400 0.25000000 1
O O14 1 0.84560600 0.57755600 0.75000000 1
O O15 1 0.31043600 0.68626400 0.91932200 1
O O16 1 0.31043600 0.68626400 0.58067800 1
O O17 1 0.81043600 0.81373600 0.08067800 1
O O18 1 0.81043600 0.81373600 0.41932200 1
O O19 1 0.34560600 0.92244400 0.25000000 1
| # generated using pymatgen
data_SmTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70209600
_cell_length_b 6.07196300
_cell_length_c 8.64172200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlO3
_chemical_formula_sum 'Sm4 Tl4 O12'
_cell_volume 299.20161433
_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 0.97599400 0.06911500 0.25000000 1.0
Sm Sm1 1 0.47599400 0.43088500 0.75000000 1.0
Sm Sm2 1 0.52400600 0.56911500 0.25000000 1.0
Sm Sm3 1 0.02400600 0.93088500 0.75000000 1.0
Tl Tl4 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.65439400 0.07755600 0.75000000 1.0
O O9 1 0.18956400 0.18626400 0.58067800 1.0
O O10 1 0.18956400 0.18626400 0.91932200 1.0
O O11 1 0.68956400 0.31373600 0.41932200 1.0
O O12 1 0.68956400 0.31373600 0.08067800 1.0
O O13 1 0.15439400 0.42244400 0.25000000 1.0
O O14 1 0.84560600 0.57755600 0.75000000 1.0
O O15 1 0.31043600 0.68626400 0.91932200 1.0
O O16 1 0.31043600 0.68626400 0.58067800 1.0
O O17 1 0.81043600 0.81373600 0.08067800 1.0
O O18 1 0.81043600 0.81373600 0.41932200 1.0
O O19 1 0.34560600 0.92244400 0.25000000 1.0
| [
[
5.565211483424,
0.41966372274499997,
2.1604305000000004
],
[
2.714163483424,
2.6163177772550004,
6.4812915
],
[
2.987932516576,
3.4556452227450003,
2.1604305000000004
],
[
0.13688451657599968,
5.652299277255,
6.4812915
],
[
2.851048,
0,
1... | [
[
5.702096,
0,
3.4915268074154633e-16
],
[
-3.7180050262455804e-16,
6.071963,
3.7180050262455804e-16
],
[
0,
0,
8.641722
]
] | [
62,
62,
62,
62,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.409804 | 0.8895 | 0.073157 | 62 | 62 | [
"O",
"Sm",
"Tl"
] |
mp-777780 | mp-777780 | Li3MnF6 | # generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90677200
_cell_length_b 6.11287560
_cell_length_c 6.17208886
_cell_angle_alpha 90.90869403
_cell_angle_beta 90.15761702
_cell_angle_gamma 91.80484763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF6
_chemical_formula_sum 'Li6 Mn2 F12'
_cell_volume 222.71809826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24767700 0.04921800 0.54219100 1
Li Li1 1 0.93769500 0.44331000 0.76757100 1
Li Li2 1 0.44421200 0.73952500 0.93423800 1
Li Li3 1 0.55578800 0.26047500 0.06576200 1
Li Li4 1 0.06230500 0.55669000 0.23242900 1
Li Li5 1 0.75232300 0.95078200 0.45780900 1
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.29881000 0.07958000 0.93678000 1
F F9 1 0.92832200 0.08460700 0.69550800 1
F F10 1 0.59501300 0.45124100 0.80561500 1
F F11 1 0.08310800 0.69421900 0.92060300 1
F F12 1 0.54735100 0.19102600 0.39357400 1
F F13 1 0.19959300 0.40715900 0.55190800 1
F F14 1 0.80040700 0.59284100 0.44809200 1
F F15 1 0.45264900 0.80897400 0.60642600 1
F F16 1 0.91689200 0.30578100 0.07939700 1
F F17 1 0.40498700 0.54875900 0.19438500 1
F F18 1 0.07167800 0.91539300 0.30449200 1
F F19 1 0.70119000 0.92042000 0.06322000 1
| # generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90677200
_cell_length_b 6.11287560
_cell_length_c 6.17208886
_cell_angle_alpha 90.90869403
_cell_angle_beta 90.15761702
_cell_angle_gamma 91.80484763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF6
_chemical_formula_sum 'Li6 Mn2 F12'
_cell_volume 222.71809824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24767700 0.04921800 0.54219100 1.0
Li Li1 1 0.93769500 0.44331000 0.76757100 1.0
Li Li2 1 0.44421200 0.73952500 0.93423800 1.0
Li Li3 1 0.55578800 0.26047500 0.06576200 1.0
Li Li4 1 0.06230500 0.55669000 0.23242900 1.0
Li Li5 1 0.75232300 0.95078200 0.45780900 1.0
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.29881000 0.07958000 0.93678000 1.0
F F9 1 0.92832200 0.08460700 0.69550800 1.0
F F10 1 0.59501300 0.45124100 0.80561500 1.0
F F11 1 0.08310800 0.69421900 0.92060300 1.0
F F12 1 0.54735100 0.19102600 0.39357400 1.0
F F13 1 0.19959300 0.40715900 0.55190800 1.0
F F14 1 0.80040700 0.59284100 0.44809200 1.0
F F15 1 0.45264900 0.80897400 0.60642600 1.0
F F16 1 0.91689200 0.30578100 0.07939700 1.0
F F17 1 0.40498700 0.54875900 0.19438500 1.0
F F18 1 0.07167800 0.91539300 0.30449200 1.0
F F19 1 0.70119000 0.92042000 0.06322000 1.0
| [
[
1.4534770774360088,
0.30067598146289476,
3.3376550892613235
],
[
5.453261920180466,
2.7082097879295355,
4.679303300511275
],
[
2.4812727846949665,
4.517806599035866,
5.68728914104795
],
[
3.2326824487781383,
1.591258813270501,
0.3716062623963659
],
[... | [
[
5.906749649826562,
0,
-0.016249130985132466
],
[
-0.19279441635345737,
6.109065412306367,
-0.09694432557055103
],
[
0,
0,
6.17208886
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.00883 | 1.3653 | 0.022942 | 2 | 2 | [
"F",
"Li",
"Mn"
] |
mp-21419 | mp-21419 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09889781
_cell_length_b 6.09889781
_cell_length_c 6.09889781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 160.41281948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.62500000 1
Mg Mg3 1 0.12500000 0.62500000 0.62500000 1
Mg Mg4 1 0.62500000 0.12500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
| # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62514400
_cell_length_b 8.62514400
_cell_length_c 8.62514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce8 Mg16'
_cell_volume 641.65127756
_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
Ce Ce0 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce5 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce6 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg9 1 0.37500000 0.62500000 0.87500000 1.0
Mg Mg10 1 0.37500000 0.37500000 0.12500000 1.0
Mg Mg11 1 0.12500000 0.87500000 0.87500000 1.0
Mg Mg12 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg13 1 0.37500000 0.12500000 0.37500000 1.0
Mg Mg14 1 0.37500000 0.87500000 0.62500000 1.0
Mg Mg15 1 0.12500000 0.37500000 0.37500000 1.0
Mg Mg16 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg17 1 0.87500000 0.62500000 0.37500000 1.0
Mg Mg18 1 0.87500000 0.37500000 0.62500000 1.0
Mg Mg19 1 0.62500000 0.87500000 0.37500000 1.0
Mg Mg20 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg21 1 0.87500000 0.12500000 0.87500000 1.0
Mg Mg22 1 0.87500000 0.87500000 0.12500000 1.0
Mg Mg23 1 0.62500000 0.37500000 0.87500000 1.0
| [
[
0,
0,
0
],
[
5.28180043854528,
3.7347969069694478,
9.148346715000002
],
[
5.28180043854528,
1.867398453484724,
6.098897810000003
],
[
2.64090021927264,
1.8673984534847252,
7.623622262500002
],
[
2.64090021927264,
1.867398453484724,
4.5741... | [
[
5.281800438545279,
0,
3.049448905000001
],
[
1.7606001461817598,
4.979729209292596,
3.049448905000001
],
[
0,
0,
6.09889781
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.018563 | 0 | 0.043637 | 227 | 227 | [
"Ce",
"Mg"
] |
mp-12410 | mp-12410 | Ba2TbIrO6 | # generated using pymatgen
data_Ba2TbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98488250
_cell_length_b 5.98488250
_cell_length_c 5.98488250
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbIrO6
_chemical_formula_sum 'Ba2 Tb1 Ir1 O6'
_cell_volume 151.58348491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76483900 0.76483900 0.23516100 1
O O5 1 0.76483900 0.23516100 0.76483900 1
O O6 1 0.23516100 0.76483900 0.23516100 1
O O7 1 0.76483900 0.23516100 0.23516100 1
O O8 1 0.23516100 0.23516100 0.76483900 1
O O9 1 0.23516100 0.76483900 0.76483900 1
| # generated using pymatgen
data_Ba2TbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46390200
_cell_length_b 8.46390200
_cell_length_c 8.46390200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbIrO6
_chemical_formula_sum 'Ba8 Tb4 Ir4 O24'
_cell_volume 606.33393979
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb8 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76483900 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26483900 1.0
O O18 1 0.00000000 0.50000000 0.73516100 1.0
O O19 1 0.00000000 0.23516100 0.00000000 1.0
O O20 1 0.73516100 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.76483900 0.00000000 1.0
O O22 1 0.76483900 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76483900 1.0
O O24 1 0.00000000 0.00000000 0.23516100 1.0
O O25 1 0.00000000 0.73516100 0.50000000 1.0
O O26 1 0.73516100 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.26483900 0.50000000 1.0
O O28 1 0.26483900 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76483900 1.0
O O30 1 0.50000000 0.50000000 0.23516100 1.0
O O31 1 0.50000000 0.23516100 0.50000000 1.0
O O32 1 0.23516100 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.76483900 0.50000000 1.0
O O34 1 0.26483900 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26483900 1.0
O O36 1 0.50000000 0.00000000 0.73516100 1.0
O O37 1 0.50000000 0.73516100 0.00000000 1.0
O O38 1 0.23516100 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.26483900 0.00000000 1.0
| [
[
1.7276867612216418,
1.2216590246260437,
2.992441250000001
],
[
5.183060283664921,
3.664977073878135,
8.97732375
],
[
3.455373522443282,
2.4433180492520896,
5.984882500000001
],
[
0,
0,
0
],
[
5.285608859063994,
3.7374898669438372,
5.98488... | [
[
5.18306028366492,
0,
2.99244125
],
[
1.7276867612216402,
4.886636098504181,
2.99244125
],
[
0,
0,
5.984882499999999
]
] | [
56,
56,
65,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.770777 | 0 | 0 | 225 | 225 | [
"Ba",
"Ir",
"O",
"Tb"
] |
mp-1208039 | mp-1208039 | TlGa(SO4)2 | # generated using pymatgen
data_TlGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420804
_cell_length_b 4.87420804
_cell_length_c 8.65623400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000057
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGa(SO4)2
_chemical_formula_sum 'Tl1 Ga1 S2 O8'
_cell_volume 178.10156719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.79594000 1
S S3 1 0.33333300 0.66666700 0.20406000 1
O O4 1 0.91555700 0.26482800 0.85304700 1
O O5 1 0.34927100 0.08444300 0.85304700 1
O O6 1 0.65072900 0.73517200 0.14695300 1
O O7 1 0.73517200 0.65072900 0.85304700 1
O O8 1 0.26482800 0.91555700 0.14695300 1
O O9 1 0.08444300 0.34927100 0.14695300 1
O O10 1 0.66666700 0.33333300 0.62671800 1
O O11 1 0.33333300 0.66666700 0.37328200 1
| # generated using pymatgen
data_TlGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420804
_cell_length_b 4.87420804
_cell_length_c 8.65623400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGa(SO4)2
_chemical_formula_sum 'Tl1 Ga1 S2 O8'
_cell_volume 178.10156806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.79594000 1.0
S S3 1 0.33333333 0.66666667 0.20406000 1.0
O O4 1 0.91555700 0.26482800 0.85304700 1.0
O O5 1 0.34927100 0.08444300 0.85304700 1.0
O O6 1 0.65072900 0.73517200 0.14695300 1.0
O O7 1 0.73517200 0.65072900 0.85304700 1.0
O O8 1 0.26482800 0.91555700 0.14695300 1.0
O O9 1 0.08444300 0.34927100 0.14695300 1.0
O O10 1 0.66666667 0.33333333 0.62671800 1.0
O O11 1 0.33333333 0.66666667 0.37328200 1.0
| [
[
0,
0,
4.328117
],
[
0,
0,
0
],
[
2.127341264632049e-16,
2.8141253320619803,
1.7663911100400007
],
[
2.437103999003016,
1.4070626660309904,
6.8898428899600015
],
[
-0.4396170048601587,
1.4743385532819298,
1.2720595550020002
],
[
1.... | [
[
4.874207998006032,
0,
1.3807507503965029e-15
],
[
-2.4371039990030163,
4.221187998092971,
2.984591637282147e-16
],
[
0,
0,
8.656234
]
] | [
81,
31,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.944433 | 4.3111 | 0.006104 | 150 | 150 | [
"Ga",
"O",
"S",
"Tl"
] |
mp-1095528 | mp-1095528 | Ho(Ge2Rh3)2 | # generated using pymatgen
data_Ho(Ge2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22756757
_cell_length_b 7.22756757
_cell_length_c 3.84323600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(Ge2Rh3)2
_chemical_formula_sum 'Ho1 Ge4 Rh6'
_cell_volume 173.86494356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.80365000 0.19635000 0.50000000 1
Ge Ge2 1 0.80365000 0.60730000 0.50000000 1
Ge Ge3 1 0.39270000 0.19635000 0.50000000 1
Ge Ge4 1 0.33333300 0.66666700 0.00000000 1
Rh Rh5 1 0.53351700 0.46648300 0.00000000 1
Rh Rh6 1 0.53351700 0.06703400 0.00000000 1
Rh Rh7 1 0.93296600 0.46648300 0.00000000 1
Rh Rh8 1 0.19833600 0.80166400 0.50000000 1
Rh Rh9 1 0.19833600 0.39667200 0.50000000 1
Rh Rh10 1 0.60332800 0.80166400 0.50000000 1
| # generated using pymatgen
data_Ho(Ge2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22756757
_cell_length_b 7.22756757
_cell_length_c 3.84323600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(Ge2Rh3)2
_chemical_formula_sum 'Ho1 Ge4 Rh6'
_cell_volume 173.86493664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.80365000 0.19635000 0.50000000 1.0
Ge Ge2 1 0.80365000 0.60730000 0.50000000 1.0
Ge Ge3 1 0.39270000 0.19635000 0.50000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh5 1 0.53351700 0.46648300 0.00000000 1.0
Rh Rh6 1 0.53351700 0.06703400 0.00000000 1.0
Rh Rh7 1 0.93296600 0.46648300 0.00000000 1.0
Rh Rh8 1 0.19833600 0.80166400 0.50000000 1.0
Rh Rh9 1 0.19833600 0.39667200 0.50000000 1.0
Rh Rh10 1 0.60332800 0.80166400 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9216180000000005,
1.2290051848082568,
2.1286992542550163
],
[
1.9216180000000005,
1.2290051848082562,
5.098868147146517
],
[
1.9216180000000016,
3.8012470014466704,
3.6137835242670007
],
[
3.843236000000002,
4.172838247375456,
... | [
[
3.843236,
0,
2.3533033328839386e-16
],
[
2.3963996849380288e-15,
6.259257371063183,
-3.6137842143314662
],
[
0,
0,
7.22756757
]
] | [
67,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.737978 | 0 | 0 | 187 | 187 | [
"Ge",
"Ho",
"Rh"
] |
mp-1222604 | mp-1222604 | Li2TlCd | # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87574167
_cell_length_b 4.87574167
_cell_length_c 4.87574167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlCd
_chemical_formula_sum 'Li2 Tl1 Cd1'
_cell_volume 81.96096540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Cd Cd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89534000
_cell_length_b 6.89534000
_cell_length_c 6.89534000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlCd
_chemical_formula_sum 'Li8 Tl4 Cd4'
_cell_volume 327.84386109
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd12 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd13 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
4.222516148510362,
2.9857698022813803,
7.313612505
],
[
0,
0,
0
],
[
2.8150107656735743,
1.9905132015209208,
4.87574167
],
[
1.4075053828367876,
0.99525660076046,
2.437870835
]
] | [
[
4.222516148510363,
0,
2.4378708350000005
],
[
1.4075053828367874,
3.98102640304184,
2.437870835
],
[
0,
0,
4.875741669999999
]
] | [
3,
3,
81,
48
] | [
1,
1,
1
] | -0.234473 | 0 | 0.015098 | 216 | 216 | [
"Cd",
"Li",
"Tl"
] |
mp-1225172 | mp-1225172 | EuCo2SiGe | # generated using pymatgen
data_EuCo2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83656712
_cell_length_b 5.83656712
_cell_length_c 5.83656712
_cell_angle_alpha 140.31899660
_cell_angle_beta 140.31899660
_cell_angle_gamma 57.36926671
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCo2SiGe
_chemical_formula_sum 'Eu1 Co2 Si1 Ge1'
_cell_volume 80.37099484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99887200 0.99887200 0.00000000 1
Co Co1 1 0.75412200 0.25412200 0.50000000 1
Co Co2 1 0.25412200 0.75412200 0.50000000 1
Si Si3 1 0.36308600 0.36308600 0.00000000 1
Ge Ge4 1 0.62979800 0.62979800 0.00000000 1
| # generated using pymatgen
data_EuCo2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96189600
_cell_length_b 3.96189600
_cell_length_c 10.24054799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCo2SiGe
_chemical_formula_sum 'Eu2 Co4 Si2 Ge2'
_cell_volume 160.74198934
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.49887200 1.0
Eu Eu1 1 0.00000000 0.00000000 0.99887200 1.0
Co Co2 1 0.50000000 0.00000000 0.25412200 1.0
Co Co3 1 0.00000000 0.50000000 0.25412200 1.0
Co Co4 1 0.00000000 0.50000000 0.75412200 1.0
Co Co5 1 0.50000000 0.00000000 0.75412200 1.0
Si Si6 1 0.00000000 0.00000000 0.36308600 1.0
Si Si7 1 0.50000000 0.50000000 0.86308600 1.0
Ge Ge8 1 0.50000000 0.50000000 0.12979800 1.0
Ge Ge9 1 0.00000000 0.00000000 0.62979800 1.0
| [
[
3.237877407678464,
3.6908354567742876,
3.137075177769202
],
[
2.6871061399561333,
0.9389816592580383,
1.6106355631239793
],
[
0.5811509230382892,
2.7864833695744196,
1.6106355632899876
],
[
1.1769555623186385,
1.341604011983867,
3.2618832916808453
],
... | [
[
3.726722145852916,
0,
-1.3446791216190466
],
[
-0.485188287982774,
3.6950034206327627,
-1.3446791212870295
],
[
0,
0,
5.836567120000001
]
] | [
63,
27,
27,
14,
32
] | [
1,
1,
1
] | -0.569361 | 0 | 0 | 107 | 107 | [
"Co",
"Eu",
"Ge",
"Si"
] |
mp-1187217 | mp-1187217 | SrPmPt2 | # generated using pymatgen
data_SrPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11361522
_cell_length_b 5.11361522
_cell_length_c 5.11361522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPmPt2
_chemical_formula_sum 'Sr1 Pm1 Pt2'
_cell_volume 94.55165620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Pm Pm1 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_SrPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23174400
_cell_length_b 7.23174400
_cell_length_c 7.23174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPmPt2
_chemical_formula_sum 'Sr4 Pm4 Pt8'
_cell_volume 378.20662430
_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 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm7 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
],
[
2.9523471237991674,
2.0876246716549915,
5.11361522
],
[
4.428520685698751,
3.1314370074824867,
7.670422830000001
],
[
1.4761735618995837,
1.0438123358274953,
2.55680761
]
] | [
[
4.428520685698751,
0,
2.5568076100000003
],
[
1.4761735618995837,
4.175249343309981,
2.5568076100000003
],
[
0,
0,
5.11361522
]
] | [
38,
61,
78,
78
] | [
1,
1,
1
] | -0.899817 | 0 | 0 | 225 | 225 | [
"Pm",
"Pt",
"Sr"
] |
mp-11369 | mp-11369 | ErHg2 | # generated using pymatgen
data_ErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94211017
_cell_length_b 4.94211017
_cell_length_c 3.41582100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHg2
_chemical_formula_sum 'Er1 Hg2'
_cell_volume 72.25211599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.33333300 0.66666700 0.50000000 1
Hg Hg2 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_ErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94211017
_cell_length_b 4.94211017
_cell_length_c 3.41582100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHg2
_chemical_formula_sum 'Er1 Hg2'
_cell_volume 72.25211773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.33333333 0.66666667 0.50000000 1.0
Hg Hg2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.7079105000000012,
2.8533285731847746,
1.1055595392972314e-7
],
[
1.7079105000000006,
1.4266642865923866,
2.471055140277978
]
] | [
[
3.415821,
0,
2.0915871270551556e-16
],
[
1.6386246694573684e-15,
4.279992859777162,
-2.4710549191660696
],
[
0,
0,
4.94211017
]
] | [
68,
80,
80
] | [
1,
1,
1
] | -0.35642 | 0 | 0.022324 | 191 | 191 | [
"Er",
"Hg"
] |
mp-20914 | mp-20914 | NdIn2Ir | # generated using pymatgen
data_NdIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65825764
_cell_length_b 5.65825764
_cell_length_c 8.07291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.92600893
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn2Ir
_chemical_formula_sum 'Nd2 In4 Ir2'
_cell_volume 186.15325997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93003600 0.06996400 0.75000000 1
Nd Nd1 1 0.06996400 0.93003600 0.25000000 1
In In2 1 0.64494900 0.35505100 0.55149400 1
In In3 1 0.35505100 0.64494900 0.44850600 1
In In4 1 0.64494900 0.35505100 0.94850600 1
In In5 1 0.35505100 0.64494900 0.05149400 1
Ir Ir6 1 0.78148500 0.21851500 0.25000000 1
Ir Ir7 1 0.21851500 0.78148500 0.75000000 1
| # generated using pymatgen
data_NdIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42844000
_cell_length_b 10.41404999
_cell_length_c 8.07291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn2Ir
_chemical_formula_sum 'Nd4 In8 Ir4'
_cell_volume 372.30651949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.06996400 0.25000000 1.0
Nd Nd1 1 0.50000000 0.43003600 0.75000000 1.0
Nd Nd2 1 0.50000000 0.56996400 0.25000000 1.0
Nd Nd3 1 0.00000000 0.93003600 0.75000000 1.0
In In4 1 0.00000000 0.35505100 0.05149400 1.0
In In5 1 0.50000000 0.14494900 0.94850600 1.0
In In6 1 0.00000000 0.35505100 0.44850600 1.0
In In7 1 0.50000000 0.14494900 0.55149400 1.0
In In8 1 0.50000000 0.85505100 0.05149400 1.0
In In9 1 0.00000000 0.64494900 0.94850600 1.0
In In10 1 0.50000000 0.85505100 0.44850600 1.0
In In11 1 0.00000000 0.64494900 0.55149400 1.0
Ir Ir12 1 0.00000000 0.21851500 0.75000000 1.0
Ir Ir13 1 0.50000000 0.28148500 0.25000000 1.0
Ir Ir14 1 0.50000000 0.71851500 0.75000000 1.0
Ir Ir15 1 0.00000000 0.78148500 0.25000000 1.0
| [
[
-3.286988958845651e-16,
0.7286085937701399,
2.018228
],
[
2.2142199985515005,
4.478416403157853,
6.054684000000002
],
[
-3.5062623508795467e-16,
3.6975188643685617,
3.620749469472001
],
[
2.2142199985515,
1.5095061325594312,
4.452162530528001
],
[
... | [
[
4.428439997103001,
0,
1.254474952974358e-15
],
[
-2.214219998551501,
5.207024996927993,
3.4646835537885285e-16
],
[
0,
0,
8.072912
]
] | [
60,
60,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.530296 | 0 | 0 | 63 | 63 | [
"In",
"Ir",
"Nd"
] |
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