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-1077404 | mp-1077404 | YbSi2 | # generated using pymatgen
data_YbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40447351
_cell_length_b 7.40447351
_cell_length_c 7.40447351
_cell_angle_alpha 146.90844082
_cell_angle_beta 146.90844082
_cell_angle_gamma 47.49936966
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSi2
_chemical_formula_sum 'Yb2 Si4'
_cell_volume 120.54122672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.75000000 0.50000000 1
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1
Si Si2 1 0.08416800 0.08416800 0.00000000 1
Si Si3 1 0.83416800 0.33416800 0.50000000 1
Si Si4 1 0.66583200 0.16583200 0.50000000 1
Si Si5 1 0.91583200 0.91583200 0.00000000 1
| # generated using pymatgen
data_YbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21731200
_cell_length_b 4.21731200
_cell_length_c 13.55483201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSi2
_chemical_formula_sum 'Yb4 Si8'
_cell_volume 241.08245397
_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 0.50000000 0.75000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.25000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.00000000 0.00000000 0.91583200 1.0
Si Si5 1 0.50000000 0.00000000 0.66583200 1.0
Si Si6 1 0.50000000 0.00000000 0.83416800 1.0
Si Si7 1 0.50000000 0.50000000 0.58416800 1.0
Si Si8 1 0.50000000 0.50000000 0.41583200 1.0
Si Si9 1 0.00000000 0.50000000 0.16583200 1.0
Si Si10 1 0.00000000 0.50000000 0.33416800 1.0
Si Si11 1 0.00000000 0.00000000 0.08416800 1.0
| [
[
0.7430709342456497,
3.0201807076442293,
2.501224927085755
],
[
1.842941840682269,
2.0134538050961526,
-1.2010118277534725
],
[
0.3102334576930905,
0.338936759734666,
1.0442659257426516
],
[
3.253046204811979,
1.345663662282742,
3.545490853149952
],
[... | [
[
4.042683653555508,
0,
-1.2010118274319264
],
[
-0.3567999721909696,
4.026907610192306,
-1.2010118280750186
],
[
0,
0,
7.404473510000001
]
] | [
70,
70,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.374119 | 0 | 0 | 141 | 141 | [
"Si",
"Yb"
] |
mp-1186203 | mp-1186203 | Nb2CrOs | # generated using pymatgen
data_Nb2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46073929
_cell_length_b 4.46073929
_cell_length_c 4.46073929
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CrOs
_chemical_formula_sum 'Nb2 Cr1 Os1'
_cell_volume 62.76326473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.25000000 0.25000000 1
Nb Nb1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Nb2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30843800
_cell_length_b 6.30843800
_cell_length_c 6.30843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CrOs
_chemical_formula_sum 'Nb8 Cr4 Os4'
_cell_volume 251.05305919
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb1 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb3 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb4 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb5 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb6 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb7 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.86311354479936,
2.7316337840212292,
6.691108935000001
],
[
1.2877045149331194,
0.9105445946737424,
2.2303696449999997
],
[
2.57540902986624,
1.8210891893474854,
4.46073929
],
[
0,
0,
0
]
] | [
[
3.86311354479936,
0,
2.2303696450000006
],
[
1.2877045149331192,
3.6421783786949726,
2.2303696450000006
],
[
0,
0,
4.46073929
]
] | [
41,
41,
24,
76
] | [
1,
1,
1
] | -0.162996 | 0 | 0.017391 | 225 | 225 | [
"Cr",
"Nb",
"Os"
] |
mp-20380 | mp-20380 | HoMnSi | # generated using pymatgen
data_HoMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07901700
_cell_length_b 6.94807900
_cell_length_c 7.58667700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMnSi
_chemical_formula_sum 'Ho4 Mn4 Si4'
_cell_volume 215.01653435
_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 0.25000000 0.51149200 0.18470800 1
Ho Ho1 1 0.75000000 0.48850800 0.81529200 1
Ho Ho2 1 0.25000000 0.01149200 0.31529200 1
Ho Ho3 1 0.75000000 0.98850800 0.68470800 1
Mn Mn4 1 0.75000000 0.86220200 0.05742300 1
Mn Mn5 1 0.25000000 0.13779800 0.94257700 1
Mn Mn6 1 0.75000000 0.36220200 0.44257700 1
Mn Mn7 1 0.25000000 0.63779800 0.55742300 1
Si Si8 1 0.25000000 0.78698400 0.88748700 1
Si Si9 1 0.75000000 0.21301600 0.11251300 1
Si Si10 1 0.25000000 0.28698400 0.61251300 1
Si Si11 1 0.75000000 0.71301600 0.38748700 1
| # generated using pymatgen
data_HoMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07901700
_cell_length_b 6.94807900
_cell_length_c 7.58667700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMnSi
_chemical_formula_sum 'Ho4 Mn4 Si4'
_cell_volume 215.01653435
_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 0.25000000 0.51149200 0.81529200 1.0
Ho Ho1 1 0.75000000 0.48850800 0.18470800 1.0
Ho Ho2 1 0.25000000 0.01149200 0.68470800 1.0
Ho Ho3 1 0.75000000 0.98850800 0.31529200 1.0
Mn Mn4 1 0.75000000 0.86220200 0.94257700 1.0
Mn Mn5 1 0.25000000 0.13779800 0.05742300 1.0
Mn Mn6 1 0.75000000 0.36220200 0.55742300 1.0
Mn Mn7 1 0.25000000 0.63779800 0.44257700 1.0
Si Si8 1 0.25000000 0.78698400 0.11251300 1.0
Si Si9 1 0.75000000 0.21301600 0.88748700 1.0
Si Si10 1 0.25000000 0.28698400 0.38748700 1.0
Si Si11 1 0.75000000 0.71301600 0.61251300 1.0
| [
[
1.0197542499999999,
3.5538868238679995,
1.4013199353160004
],
[
3.0592627500000003,
3.394192176132,
6.185357064684
],
[
1.01975425,
0.079847323868,
2.392018564684
],
[
3.05926275,
6.868231676132,
5.194658435316001
],
[
3.05926275,
5.990647609... | [
[
4.079017,
0,
2.4976775563588197e-16
],
[
-4.2544713537864713e-16,
6.948079,
4.2544713537864713e-16
],
[
0,
0,
7.586677
]
] | [
67,
67,
67,
67,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.498136 | 0 | 0.043238 | 62 | 62 | [
"Ho",
"Mn",
"Si"
] |
mp-15638 | mp-15638 | CdRhF6 | # generated using pymatgen
data_CdRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75182013
_cell_length_b 5.75182013
_cell_length_c 5.75182005
_cell_angle_alpha 54.65502659
_cell_angle_beta 54.65502659
_cell_angle_gamma 54.65503097
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdRhF6
_chemical_formula_sum 'Cd1 Rh1 F6'
_cell_volume 117.79860817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.22183700 0.62132700 0.92364400 1
F F3 1 0.62132700 0.92364400 0.22183700 1
F F4 1 0.07635600 0.77816300 0.37867300 1
F F5 1 0.37867300 0.07635600 0.77816300 1
F F6 1 0.77816300 0.37867300 0.07635600 1
F F7 1 0.92364400 0.22183700 0.62132700 1
| # generated using pymatgen
data_CdRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28104779
_cell_length_b 5.28104779
_cell_length_c 14.63155889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdRhF6
_chemical_formula_sum 'Cd3 Rh3 F18'
_cell_volume 353.39583454
_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
Cd Cd0 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd1 1 1.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.96623433 0.33195867 0.25560267 1.0
F F7 1 0.36572433 0.03376567 0.25560267 1.0
F F8 1 0.99862533 0.69905767 0.07773067 1.0
F F9 1 0.30094233 0.29956767 0.07773067 1.0
F F10 1 0.70043233 0.00137467 0.07773067 1.0
F F11 1 0.66804133 0.63427567 0.25560267 1.0
F F12 1 0.63290100 0.66529200 0.58893600 1.0
F F13 1 0.03239100 0.36709900 0.58893600 1.0
F F14 1 0.66529200 0.03239100 0.41106400 1.0
F F15 1 0.96760900 0.63290100 0.41106400 1.0
F F16 1 0.36709900 0.33470800 0.41106400 1.0
F F17 1 0.33470800 0.96760900 0.58893600 1.0
F F18 1 0.29956767 0.99862533 0.92226933 1.0
F F19 1 0.69905767 0.70043233 0.92226933 1.0
F F20 1 0.33195867 0.36572433 0.74439733 1.0
F F21 1 0.63427567 0.96623433 0.74439733 1.0
F F22 1 0.03376567 0.66804133 0.74439733 1.0
F F23 1 0.00137467 0.30094233 0.92226933 1.0
| [
[
3.2055488339972316,
2.1826181501185813,
5.3003132853858155
],
[
0,
0,
0
],
[
3.2964924284697283,
0.9683709251357111,
3.385447971739546
],
[
5.401758550157994,
2.712239174717455,
5.086911150701134
],
[
3.7821699980282237,
0.33331198294090864,
... | [
[
4.6916662622214345,
0,
2.4244032603858154
],
[
1.7194314057730284,
4.365236300237163,
2.4244032603858154
],
[
0,
0,
5.75182005
]
] | [
48,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.077349 | 0 | 0 | 148 | 148 | [
"Cd",
"F",
"Rh"
] |
mp-654 | mp-654 | Ce2Fe17 | # generated using pymatgen
data_Ce2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43143158
_cell_length_b 6.43143085
_cell_length_c 6.43143070
_cell_angle_alpha 81.84911513
_cell_angle_beta 81.84911524
_cell_angle_gamma 81.84911733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Fe17
_chemical_formula_sum 'Ce2 Fe17'
_cell_volume 258.66013673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65824600 0.65824600 0.65824600 1
Ce Ce1 1 0.34175400 0.34175400 0.34175400 1
Fe Fe2 1 0.34213600 0.34213600 0.84368500 1
Fe Fe3 1 0.34213600 0.84368500 0.34213600 1
Fe Fe4 1 0.09521800 0.09521800 0.09521800 1
Fe Fe5 1 0.90478200 0.90478200 0.90478200 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.29588200 0.70411800 0.00000000 1
Fe Fe10 1 0.00000000 0.29588200 0.70411800 1
Fe Fe11 1 0.70411800 0.00000000 0.29588200 1
Fe Fe12 1 0.70411800 0.29588200 0.00000000 1
Fe Fe13 1 0.00000000 0.70411800 0.29588200 1
Fe Fe14 1 0.29588200 0.00000000 0.70411800 1
Fe Fe15 1 0.65786400 0.15631500 0.65786400 1
Fe Fe16 1 0.65786400 0.65786400 0.15631500 1
Fe Fe17 1 0.15631500 0.65786400 0.65786400 1
Fe Fe18 1 0.84368500 0.34213600 0.34213600 1
| # generated using pymatgen
data_Ce2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42600718
_cell_length_b 8.42600718
_cell_length_c 12.62049739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Fe17
_chemical_formula_sum 'Ce6 Fe51'
_cell_volume 775.98040249
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.32491267 1.0
Ce Ce1 1 0.33333333 0.66666667 0.00842067 1.0
Ce Ce2 1 0.00000000 0.00000000 0.65824600 1.0
Ce Ce3 1 0.00000000 0.00000000 0.34175400 1.0
Ce Ce4 1 0.66666667 0.33333333 0.99157933 1.0
Ce Ce5 1 0.66666667 0.33333333 0.67508733 1.0
Fe Fe6 1 0.16615033 0.33230067 0.17598567 1.0
Fe Fe7 1 0.16615033 0.83384967 0.17598567 1.0
Fe Fe8 1 0.33333333 0.66666667 0.76188467 1.0
Fe Fe9 1 0.33333333 0.66666667 0.57144867 1.0
Fe Fe10 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe11 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe12 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe13 1 0.96254867 0.33333333 0.33333333 1.0
Fe Fe14 1 0.00000000 0.29588200 0.00000000 1.0
Fe Fe15 1 0.70411800 0.70411800 0.00000000 1.0
Fe Fe16 1 0.37078467 0.33333333 0.33333333 1.0
Fe Fe17 1 0.00000000 0.70411800 0.00000000 1.0
Fe Fe18 1 0.29588200 0.29588200 0.00000000 1.0
Fe Fe19 1 0.50051633 0.49948367 0.15734767 1.0
Fe Fe20 1 0.50051633 0.00103267 0.15734767 1.0
Fe Fe21 1 0.99896733 0.49948367 0.15734767 1.0
Fe Fe22 1 0.66769933 0.83384967 0.17598567 1.0
Fe Fe23 1 0.83281700 0.66563400 0.50931900 1.0
Fe Fe24 1 0.83281700 0.16718300 0.50931900 1.0
Fe Fe25 1 0.00000000 0.00000000 0.09521800 1.0
Fe Fe26 1 0.00000000 0.00000000 0.90478200 1.0
Fe Fe27 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe28 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.62921533 0.66666667 0.66666667 1.0
Fe Fe31 1 0.66666667 0.62921533 0.33333333 1.0
Fe Fe32 1 0.37078467 0.03745133 0.33333333 1.0
Fe Fe33 1 0.03745133 0.66666667 0.66666667 1.0
Fe Fe34 1 0.66666667 0.03745133 0.33333333 1.0
Fe Fe35 1 0.96254867 0.62921533 0.33333333 1.0
Fe Fe36 1 0.16718300 0.83281700 0.49068100 1.0
Fe Fe37 1 0.16718300 0.33436600 0.49068100 1.0
Fe Fe38 1 0.66563400 0.83281700 0.49068100 1.0
Fe Fe39 1 0.33436600 0.16718300 0.50931900 1.0
Fe Fe40 1 0.49948367 0.99896733 0.84265233 1.0
Fe Fe41 1 0.49948367 0.50051633 0.84265233 1.0
Fe Fe42 1 0.66666667 0.33333333 0.42855133 1.0
Fe Fe43 1 0.66666667 0.33333333 0.23811533 1.0
Fe Fe44 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe45 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe46 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe47 1 0.29588200 0.00000000 0.00000000 1.0
Fe Fe48 1 0.33333333 0.96254867 0.66666667 1.0
Fe Fe49 1 0.03745133 0.37078467 0.66666667 1.0
Fe Fe50 1 0.70411800 0.00000000 0.00000000 1.0
Fe Fe51 1 0.33333333 0.37078467 0.66666667 1.0
Fe Fe52 1 0.62921533 0.96254867 0.66666667 1.0
Fe Fe53 1 0.83384967 0.16615033 0.82401433 1.0
Fe Fe54 1 0.83384967 0.66769933 0.82401433 1.0
Fe Fe55 1 0.33230067 0.16615033 0.82401433 1.0
Fe Fe56 1 0.00103267 0.50051633 0.84265233 1.0
| [
[
2.445938736645688,
2.158924252503498,
2.821224650139129
],
[
4.7110769431874315,
4.158263702878146,
5.433908135838882
],
[
4.708342963197736,
4.155850537079189,
2.205077038960339
],
[
1.515250623183572,
4.155850537079189,
4.973416719244485
],
[
6... | [
[
6.366461382664832,
0,
0.9118509973505151
],
[
0.7905542971682874,
6.317187955381643,
0.911851088627496
],
[
0,
0,
6.4314307
]
] | [
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.015364 | 0 | 0.041145 | 166 | 166 | [
"Ce",
"Fe"
] |
mp-1006058 | mp-1006058 | UCd2O5 | # generated using pymatgen
data_UCd2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36848616
_cell_length_b 6.36848616
_cell_length_c 8.21624359
_cell_angle_alpha 72.34881201
_cell_angle_beta 72.34881201
_cell_angle_gamma 49.98273681
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCd2O5
_chemical_formula_sum 'U2 Cd4 O10'
_cell_volume 240.50047646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.62853600 0.70375800 0.68233800 1
Cd Cd3 1 0.29624200 0.37146400 0.81766200 1
Cd Cd4 1 0.70375800 0.62853600 0.18233800 1
Cd Cd5 1 0.37146400 0.29624200 0.31766200 1
O O6 1 0.14186600 0.63268500 0.47913000 1
O O7 1 0.85813400 0.36731500 0.52087000 1
O O8 1 0.61776700 0.07132100 0.62541000 1
O O9 1 0.19388000 0.80612000 0.75000000 1
O O10 1 0.92867900 0.38223300 0.87459000 1
O O11 1 0.63268500 0.14186600 0.97913000 1
O O12 1 0.36731500 0.85813400 0.02087000 1
O O13 1 0.07132100 0.61776700 0.12541000 1
O O14 1 0.80612000 0.19388000 0.25000000 1
O O15 1 0.38223300 0.92867900 0.37459000 1
| # generated using pymatgen
data_UCd2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54442799
_cell_length_b 5.38113800
_cell_length_c 8.21624359
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54482605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCd2O5
_chemical_formula_sum 'U4 Cd8 O20'
_cell_volume 481.00095264
_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 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.66614700 0.03761100 0.31766200 1.0
Cd Cd5 1 0.83385300 0.53761100 0.18233800 1.0
Cd Cd6 1 0.66614700 0.96238900 0.81766200 1.0
Cd Cd7 1 0.83385300 0.46238900 0.68233800 1.0
Cd Cd8 1 0.16614700 0.53761100 0.31766200 1.0
Cd Cd9 1 0.33385300 0.03761100 0.18233800 1.0
Cd Cd10 1 0.16614700 0.46238900 0.81766200 1.0
Cd Cd11 1 0.33385300 0.96238900 0.68233800 1.0
O O12 1 0.88727550 0.74540950 0.52087000 1.0
O O13 1 0.61272450 0.75459050 0.47913000 1.0
O O14 1 0.84454400 0.22677700 0.37459000 1.0
O O15 1 0.00000000 0.80612000 0.25000000 1.0
O O16 1 0.65545600 0.72677700 0.12541000 1.0
O O17 1 0.88727550 0.25459050 0.02087000 1.0
O O18 1 0.61272450 0.24540950 0.97913000 1.0
O O19 1 0.84454400 0.77322300 0.87459000 1.0
O O20 1 0.00000000 0.19388000 0.75000000 1.0
O O21 1 0.65545600 0.27322300 0.62541000 1.0
O O22 1 0.38727550 0.24540950 0.52087000 1.0
O O23 1 0.11272450 0.25459050 0.47913000 1.0
O O24 1 0.34454400 0.72677700 0.37459000 1.0
O O25 1 0.50000000 0.30612000 0.25000000 1.0
O O26 1 0.15545600 0.22677700 0.12541000 1.0
O O27 1 0.38727550 0.75459050 0.02087000 1.0
O O28 1 0.11272450 0.74540950 0.97913000 1.0
O O29 1 0.34454400 0.27322300 0.87459000 1.0
O O30 1 0.50000000 0.69388000 0.75000000 1.0
O O31 1 0.15545600 0.77322300 0.62541000 1.0
| [
[
0,
0,
4.108121795
],
[
0,
0,
0
],
[
0.20238998122653643,
3.6320664346553873,
4.316874224119058
],
[
2.8929589800106257,
1.8075528508615721,
6.076430193038266
],
[
-0.20238998122653637,
3.6320664346553873,
0.20875242911905864
],
[
... | [
[
5.381137997568176,
0,
3.2949967122460325e-16
],
[
-2.690568998784088,
5.439619285516961,
-1.9310609678426764
],
[
0,
0,
8.21624359
]
] | [
92,
92,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.509524 | 2.1089 | 0.020825 | 15 | 15 | [
"Cd",
"O",
"U"
] |
mp-1184401 | mp-1184401 | Gd3Ga | # generated using pymatgen
data_Gd3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76395700
_cell_length_b 4.76395700
_cell_length_c 4.76395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Ga
_chemical_formula_sum 'Gd3 Ga1'
_cell_volume 108.11936803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.50000000 1
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Gd3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76395700
_cell_length_b 4.76395700
_cell_length_c 4.76395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Ga
_chemical_formula_sum 'Gd3 Ga1'
_cell_volume 108.11936803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.458541172831407e-16,
2.3819785,
2.3819785
],
[
2.3819785,
0,
2.3819785
],
[
2.3819785,
2.3819785,
2.917082345662814e-16
],
[
0,
0,
0
]
] | [
[
4.763957,
0,
2.917082345662814e-16
],
[
-2.917082345662814e-16,
4.763957,
2.917082345662814e-16
],
[
0,
0,
4.763957
]
] | [
64,
64,
64,
31
] | [
1,
1,
1
] | -0.278525 | 0 | 0.041033 | 221 | 221 | [
"Ga",
"Gd"
] |
mp-1103217 | mp-1103217 | HoAsSe | # generated using pymatgen
data_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89924600
_cell_length_b 3.91757900
_cell_length_c 17.52312400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsSe
_chemical_formula_sum 'Ho4 As4 Se4'
_cell_volume 267.67630737
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.24052900 0.86085000 1
Ho Ho1 1 0.75000000 0.25947100 0.36085000 1
Ho Ho2 1 0.25000000 0.75947100 0.13915000 1
Ho Ho3 1 0.25000000 0.74052900 0.63915000 1
As As4 1 0.25000000 0.21946900 0.50102300 1
As As5 1 0.25000000 0.28053100 0.00102300 1
As As6 1 0.75000000 0.78053100 0.49897700 1
As As7 1 0.75000000 0.71946900 0.99897700 1
Se Se8 1 0.75000000 0.24241300 0.68782700 1
Se Se9 1 0.75000000 0.25758700 0.18782700 1
Se Se10 1 0.25000000 0.75758700 0.31217300 1
Se Se11 1 0.25000000 0.74241300 0.81217300 1
| # generated using pymatgen
data_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89924600
_cell_length_b 3.91757900
_cell_length_c 17.52312400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsSe
_chemical_formula_sum 'Ho4 As4 Se4'
_cell_volume 267.67630737
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.24052900 0.86085000 1.0
Ho Ho1 1 0.75000000 0.25947100 0.36085000 1.0
Ho Ho2 1 0.25000000 0.75947100 0.13915000 1.0
Ho Ho3 1 0.25000000 0.74052900 0.63915000 1.0
As As4 1 0.25000000 0.21946900 0.50102300 1.0
As As5 1 0.25000000 0.28053100 0.00102300 1.0
As As6 1 0.75000000 0.78053100 0.49897700 1.0
As As7 1 0.75000000 0.71946900 0.99897700 1.0
Se Se8 1 0.75000000 0.24241300 0.68782700 1.0
Se Se9 1 0.75000000 0.25758700 0.18782700 1.0
Se Se10 1 0.25000000 0.75758700 0.31217300 1.0
Se Se11 1 0.25000000 0.74241300 0.81217300 1.0
| [
[
2.9244345000000003,
0.9422913592909999,
15.0847812954
],
[
2.9244345000000003,
1.016498140709,
6.3232192954
],
[
0.9748114999999998,
2.975287640709,
2.4383427046
],
[
0.9748114999999998,
2.901080859291,
11.1999047046
],
[
0.9748115,
0.8597871... | [
[
3.899246,
0,
2.38759956649406e-16
],
[
-2.3988252913784445e-16,
3.917579,
2.3988252913784445e-16
],
[
0,
0,
17.523124
]
] | [
67,
67,
67,
67,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.579267 | 0.2134 | 0.00045 | 62 | 62 | [
"As",
"Ho",
"Se"
] |
mp-1096995 | mp-1096995 | HfSO | # generated using pymatgen
data_HfSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57654100
_cell_length_b 3.57654100
_cell_length_c 6.36312200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSO
_chemical_formula_sum 'Hf2 S2 O2'
_cell_volume 81.39480105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.00000000 0.19648200 1
Hf Hf1 1 0.00000000 0.50000000 0.80351800 1
S S2 1 0.50000000 0.00000000 0.62739900 1
S S3 1 0.00000000 0.50000000 0.37260100 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_HfSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57654100
_cell_length_b 3.57654100
_cell_length_c 6.36312200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSO
_chemical_formula_sum 'Hf2 S2 O2'
_cell_volume 81.39480105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.00000000 0.19648200 1.0
Hf Hf1 1 0.00000000 0.50000000 0.80351800 1.0
S S2 1 0.50000000 0.00000000 0.62739900 1.0
S S3 1 0.00000000 0.50000000 0.37260100 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.7882705,
0,
1.250238936804
],
[
-1.0949998719173185e-16,
1.7882705,
5.112883063196
],
[
1.7882705,
0,
3.992216379678
],
[
-1.0949998719173185e-16,
1.7882705,
2.370905620322
],
[
0,
0,
0
],
[
1.7882705,
1.7882705,
2.18999... | [
[
3.576541,
0,
2.189999743834637e-16
],
[
-2.189999743834637e-16,
3.576541,
2.189999743834637e-16
],
[
0,
0,
6.363122
]
] | [
72,
72,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.905249 | 1.5441 | 0.060834 | 129 | 129 | [
"Hf",
"O",
"S"
] |
mp-1594 | mp-1594 | Ni2Ge | # generated using pymatgen
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00882090
_cell_length_b 4.00882090
_cell_length_c 5.09322700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2Ge
_chemical_formula_sum 'Ni4 Ge2'
_cell_volume 70.88541845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.25000000 1
Ni Ni3 1 0.66666700 0.33333300 0.75000000 1
Ge Ge4 1 0.33333300 0.66666700 0.75000000 1
Ge Ge5 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00882090
_cell_length_b 4.00882090
_cell_length_c 5.09322700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2Ge
_chemical_formula_sum 'Ni4 Ge2'
_cell_volume 70.88542903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.25000000 1.0
Ni Ni3 1 0.66666667 0.33333333 0.75000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.75000000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
2.5466135
],
[
0,
0,
0
],
[
2.0044099991857824,
1.1572469996332229,
3.8199202500000005
],
[
-1.4884575038912627e-16,
2.3144939992664457,
1.2733067500000004
],
[
2.0044099991857824,
1.1572469996332229,
1.2733067500000008
],
[
... | [
[
4.008819998371564,
0,
1.1356062817221603e-15
],
[
-2.004409999185781,
3.471740998899668,
2.4546948417700056e-16
],
[
0,
0,
5.093227
]
] | [
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.274763 | 0 | 0.029191 | 194 | 194 | [
"Ni",
"Ge"
] |
mp-557523 | mp-557523 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18814786
_cell_length_b 3.18814786
_cell_length_c 22.83869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999714
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V2 S4'
_cell_volume 201.03832558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.33333300 0.66666700 0.93564100 1
S S3 1 0.33333300 0.66666700 0.56435900 1
S S4 1 0.66666700 0.33333300 0.06435900 1
S S5 1 0.66666700 0.33333300 0.43564100 1
| # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18814786
_cell_length_b 3.18814786
_cell_length_c 22.83869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V2 S4'
_cell_volume 201.03831950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
S S2 1 0.33333333 0.66666667 0.93564100 1.0
S S3 1 0.33333333 0.66666667 0.56435900 1.0
S S4 1 0.66666667 0.33333333 0.06435900 1.0
S S5 1 0.66666667 0.33333333 0.43564100 1.0
| [
[
0,
0,
0
],
[
0,
0,
11.419348
],
[
1.594073998910038,
0.9203389993319214,
1.4698756358639993
],
[
1.594073998910038,
0.9203389993319214,
9.949472364136
],
[
3.004455951360622e-17,
1.840677998663843,
21.368820364136
],
[
3.004455951... | [
[
3.1881479978200753,
0,
9.031288246554082e-16
],
[
-1.594073998910037,
2.7610169979957644,
1.952177535978742e-16
],
[
0,
0,
22.838696
]
] | [
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.182604 | 0 | 0.019014 | 194 | 194 | [
"V",
"S"
] |
mp-7159 | mp-7159 | La3TlC | # generated using pymatgen
data_La3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24903700
_cell_length_b 5.24903700
_cell_length_c 5.24903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3TlC
_chemical_formula_sum 'La3 Tl1 C1'
_cell_volume 144.62351154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.50000000 1
La La1 1 0.00000000 0.50000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24903700
_cell_length_b 5.24903700
_cell_length_c 5.24903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3TlC
_chemical_formula_sum 'La3 Tl1 C1'
_cell_volume 144.62351154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.50000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.6245185,
0,
2.6245185
],
[
-1.6070540901640066e-16,
2.6245185,
2.6245185
],
[
2.6245185,
2.6245185,
3.214108180328013e-16
],
[
0,
0,
0
],
[
2.6245185,
2.6245185,
2.6245185000000006
]
] | [
[
5.249037,
0,
3.214108180328013e-16
],
[
-3.214108180328013e-16,
5.249037,
3.214108180328013e-16
],
[
0,
0,
5.249037
]
] | [
57,
57,
57,
81,
6
] | [
1,
1,
1
] | -0.291667 | 0 | 0 | 221 | 221 | [
"La",
"Tl",
"C"
] |
mp-1114610 | mp-1114610 | Rb2TlSbI6 | # generated using pymatgen
data_Rb2TlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95424449
_cell_length_b 8.95424449
_cell_length_c 8.95424449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbI6
_chemical_formula_sum 'Rb2 Tl1 Sb1 I6'
_cell_volume 507.65871642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76082700 0.23917300 0.23917300 1
I I5 1 0.23917300 0.23917300 0.76082700 1
I I6 1 0.23917300 0.76082700 0.76082700 1
I I7 1 0.23917300 0.76082700 0.23917300 1
I I8 1 0.76082700 0.23917300 0.76082700 1
I I9 1 0.76082700 0.76082700 0.23917300 1
| # generated using pymatgen
data_Rb2TlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66321400
_cell_length_b 12.66321400
_cell_length_c 12.66321400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbI6
_chemical_formula_sum 'Rb8 Tl4 Sb4 I24'
_cell_volume 2030.63486500
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23917300 0.00000000 1.0
I I17 1 0.73917300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76082700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73917300 1.0
I I20 1 0.00000000 0.50000000 0.26082700 1.0
I I21 1 0.76082700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73917300 0.50000000 1.0
I I23 1 0.73917300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26082700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23917300 1.0
I I26 1 0.00000000 0.00000000 0.76082700 1.0
I I27 1 0.76082700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23917300 0.50000000 1.0
I I29 1 0.23917300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76082700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23917300 1.0
I I32 1 0.50000000 0.50000000 0.76082700 1.0
I I33 1 0.26082700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73917300 0.00000000 1.0
I I35 1 0.23917300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26082700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73917300 1.0
I I38 1 0.50000000 0.00000000 0.26082700 1.0
I I39 1 0.26082700 0.50000000 0.00000000 1.0
| [
[
2.5848677333456114,
1.827777502718981,
4.477122245
],
[
7.7546032000368355,
5.483332508156948,
13.431366735000003
],
[
5.169735466691224,
3.6555550054379653,
8.95424449
],
[
0,
0,
0
],
[
3.8213288741205527,
5.562489896244701,
6.6187357624... | [
[
7.7546032000368355,
0,
4.477122245000001
],
[
2.5848677333456123,
7.311110010875931,
4.477122245000001
],
[
0,
0,
8.95424449
]
] | [
37,
37,
81,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.073251 | 0.8696 | 0.05042 | 225 | 225 | [
"I",
"Rb",
"Sb",
"Tl"
] |
mp-975184 | mp-975184 | NdMgTl2 | # generated using pymatgen
data_NdMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36973637
_cell_length_b 5.36973637
_cell_length_c 5.36973637
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgTl2
_chemical_formula_sum 'Nd1 Mg1 Tl2'
_cell_volume 109.48229558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59395400
_cell_length_b 7.59395400
_cell_length_c 7.59395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgTl2
_chemical_formula_sum 'Nd4 Mg4 Tl8'
_cell_volume 437.92918248
_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 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.1002187386968245,
2.1921856932941304,
5.36973637
],
[
4.650328108045236,
3.288278539941195,
8.054604555000001
],
[
1.550109369348412,
1.0960928466470647,
2.684868185
]
] | [
[
4.650328108045236,
0,
2.6848681850000005
],
[
1.550109369348412,
4.384371386588259,
2.6848681850000005
],
[
0,
0,
5.36973637
]
] | [
60,
12,
81,
81
] | [
1,
1,
1
] | -0.250815 | 0 | 0.045492 | 225 | 225 | [
"Mg",
"Nd",
"Tl"
] |
mp-30618 | mp-30618 | DySnPd | # generated using pymatgen
data_DySnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63434800
_cell_length_b 7.22946600
_cell_length_c 8.01071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnPd
_chemical_formula_sum 'Dy4 Sn4 Pd4'
_cell_volume 268.38978375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.49118300 0.20625700 1
Dy Dy1 1 0.75000000 0.50881700 0.79374300 1
Dy Dy2 1 0.25000000 0.99118300 0.29374300 1
Dy Dy3 1 0.75000000 0.00881700 0.70625700 1
Sn Sn4 1 0.25000000 0.30518500 0.58694500 1
Sn Sn5 1 0.75000000 0.19481500 0.08694500 1
Sn Sn6 1 0.25000000 0.80518500 0.91305500 1
Sn Sn7 1 0.75000000 0.69481500 0.41305500 1
Pd Pd8 1 0.75000000 0.29527700 0.41447700 1
Pd Pd9 1 0.25000000 0.20472300 0.91447700 1
Pd Pd10 1 0.75000000 0.79527700 0.08552300 1
Pd Pd11 1 0.25000000 0.70472300 0.58552300 1
| # generated using pymatgen
data_DySnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63434800
_cell_length_b 7.22946600
_cell_length_c 8.01071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnPd
_chemical_formula_sum 'Dy4 Sn4 Pd4'
_cell_volume 268.38978375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.49118300 0.79374300 1.0
Dy Dy1 1 0.75000000 0.50881700 0.20625700 1.0
Dy Dy2 1 0.25000000 0.99118300 0.70625700 1.0
Dy Dy3 1 0.75000000 0.00881700 0.29374300 1.0
Sn Sn4 1 0.25000000 0.30518500 0.41305500 1.0
Sn Sn5 1 0.75000000 0.19481500 0.91305500 1.0
Sn Sn6 1 0.25000000 0.80518500 0.08694500 1.0
Sn Sn7 1 0.75000000 0.69481500 0.58694500 1.0
Pd Pd8 1 0.75000000 0.29527700 0.58552300 1.0
Pd Pd9 1 0.25000000 0.20472300 0.08552300 1.0
Pd Pd10 1 0.75000000 0.79527700 0.91447700 1.0
Pd Pd11 1 0.25000000 0.70472300 0.41447700 1.0
| [
[
1.1585869999999998,
3.5509907982780002,
1.6522654249840003
],
[
3.475761,
3.678475201722,
6.358446575016
],
[
1.1585869999999996,
7.165723798278001,
2.353090575016
],
[
3.4757610000000003,
0.063742201722,
5.657621424984001
],
[
1.1585869999999998... | [
[
4.634348,
0,
2.8377197221674693e-16
],
[
-4.42677119822231e-16,
7.229466,
4.42677119822231e-16
],
[
0,
0,
8.010712
]
] | [
66,
66,
66,
66,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.919527 | 0 | 0 | 62 | 62 | [
"Dy",
"Pd",
"Sn"
] |
mp-1018009 | mp-1018009 | Li2MgSi | # generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50393786
_cell_length_b 4.50393786
_cell_length_c 4.50393786
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgSi
_chemical_formula_sum 'Li2 Mg1 Si1'
_cell_volume 64.60441095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36953001
_cell_length_b 6.36953001
_cell_length_c 6.36953001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgSi
_chemical_formula_sum 'Li8 Mg4 Si4'
_cell_volume 258.41764449
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.25000000 0.25000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.600349735884347,
1.8387249317004686,
4.50393786
],
[
3.90052460382652,
2.7580873975507036,
6.75590679
],
[
1.3001748679421716,
0.9193624658502343,
2.2519689299999985
],
[
0,
0,
0
]
] | [
[
3.90052460382652,
0,
2.2519689300000003
],
[
1.3001748679421736,
3.677449863400939,
2.2519689300000003
],
[
0,
0,
4.50393786
]
] | [
3,
3,
12,
14
] | [
1,
1,
1
] | -0.21796 | 0.1001 | 0.010144 | 216 | 216 | [
"Li",
"Mg",
"Si"
] |
mp-1094434 | mp-1094434 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21946164
_cell_length_b 8.21946164
_cell_length_c 5.02660200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.87657103
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 127.89251781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00052300 0.99947700 0.50000000 1
Mg Mg1 1 0.32942200 0.67057800 0.50000000 1
Mg Mg2 1 0.66961000 0.33039000 0.50000000 1
Mg Mg3 1 0.43886900 0.56113100 0.00000000 1
Mg Mg4 1 0.11750900 0.88249100 0.00000000 1
Zn Zn5 1 0.77739900 0.22260100 0.00000000 1
| # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15407400
_cell_length_b 16.13350600
_cell_length_c 5.02660200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg10 Zn2'
_cell_volume 255.78503559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99947700 0.50000000 1.0
Mg Mg1 1 0.00000000 0.67057800 0.50000000 1.0
Mg Mg2 1 0.50000000 0.83039000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.56113100 0.00000000 1.0
Mg Mg4 1 0.00000000 0.88249100 0.00000000 1.0
Mg Mg5 1 0.50000000 0.49947700 0.50000000 1.0
Mg Mg6 1 0.50000000 0.17057800 0.50000000 1.0
Mg Mg7 1 0.00000000 0.33039000 0.50000000 1.0
Mg Mg8 1 0.50000000 0.06113100 0.00000000 1.0
Mg Mg9 1 0.50000000 0.38249100 0.00000000 1.0
Zn Zn10 1 0.50000000 0.72260100 0.00000000 1.0
Zn Zn11 1 0.00000000 0.22260100 0.00000000 1.0
| [
[
0.0016189332900202412,
2.513301,
0.00828105806867008
],
[
1.0197174804300395,
2.513301,
5.215989887374967
],
[
2.0727608419315007,
2.513301,
2.3829844276128243
],
[
1.3585079045080508,
5.026602,
6.948947750552071
],
[
0.3637461414473037,
5.02... | [
[
3.0954747419117097,
0,
-0.605160242391805
],
[
8.083392527109879e-16,
5.026602,
3.0779060249438416e-16
],
[
0,
0,
8.21946164
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | -0.029673 | 0 | 0.024101 | 38 | 38 | [
"Mg",
"Zn"
] |
mp-1114507 | mp-1114507 | RbTlF3 | # generated using pymatgen
data_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82286343
_cell_length_b 6.82286343
_cell_length_c 6.82286343
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb2 Tl2 F6'
_cell_volume 224.58721903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77134300 0.22865700 0.22865700 1
F F5 1 0.22865700 0.22865700 0.77134300 1
F F6 1 0.22865700 0.77134300 0.77134300 1
F F7 1 0.22865700 0.77134300 0.22865700 1
F F8 1 0.77134300 0.22865700 0.77134300 1
F F9 1 0.77134300 0.77134300 0.22865700 1
| # generated using pymatgen
data_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64898600
_cell_length_b 9.64898600
_cell_length_c 9.64898600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb8 Tl8 F24'
_cell_volume 898.34887526
_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 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl10 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl12 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl13 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22865700 0.00000000 1.0
F F17 1 0.72865700 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77134300 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72865700 1.0
F F20 1 0.00000000 0.50000000 0.27134300 1.0
F F21 1 0.77134300 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72865700 0.50000000 1.0
F F23 1 0.72865700 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27134300 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22865700 1.0
F F26 1 0.00000000 0.00000000 0.77134300 1.0
F F27 1 0.77134300 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22865700 0.50000000 1.0
F F29 1 0.22865700 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77134300 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22865700 1.0
F F32 1 0.50000000 0.50000000 0.77134300 1.0
F F33 1 0.27134300 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72865700 0.00000000 1.0
F F35 1 0.22865700 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27134300 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72865700 1.0
F F38 1 0.50000000 0.00000000 0.27134300 1.0
F F39 1 0.27134300 0.50000000 0.00000000 1.0
| [
[
1.9695910189772772,
1.392711165682956,
3.4114317150000004
],
[
5.908773056931829,
4.178133497048863,
10.234295145
],
[
3.9391820379545535,
2.78542233136591,
6.82286343
],
[
0,
0,
0
],
[
2.870312566229851,
4.297032034685549,
4.971527198313... | [
[
5.908773056931831,
0,
3.411431714999999
],
[
1.9695910189772752,
5.570844662731817,
3.4114317150000004
],
[
0,
0,
6.82286343
]
] | [
37,
37,
81,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.481544 | 2.1049 | 0 | 225 | 225 | [
"F",
"Rb",
"Tl"
] |
mp-862612 | mp-862612 | ScPaTc2 | # generated using pymatgen
data_ScPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72436850
_cell_length_b 4.72436850
_cell_length_c 4.72436850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaTc2
_chemical_formula_sum 'Sc1 Pa1 Tc2'
_cell_volume 74.56178500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ScPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68126601
_cell_length_b 6.68126601
_cell_length_c 6.68126601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaTc2
_chemical_formula_sum 'Sc4 Pa4 Tc8'
_cell_volume 298.24714085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa4 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.7276154252259897,
1.9287153636463243,
4.724368500000001
],
[
1.3638077126129944,
0.9643576818231624,
2.3621842500000003
],
[
4.091423137838984,
2.893073045469487,
7.08655275
]
] | [
[
4.091423137838984,
0,
2.36218425
],
[
1.3638077126129944,
3.8574307272926496,
2.3621842500000003
],
[
0,
0,
4.7243685
]
] | [
21,
91,
43,
43
] | [
1,
1,
1
] | -0.343289 | 0 | 0 | 225 | 225 | [
"Pa",
"Sc",
"Tc"
] |
mp-1030327 | mp-1030327 | Te6Mo3WSe2 | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49676720
_cell_length_b 3.49676720
_cell_length_c 39.64073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6Mo3WSe2
_chemical_formula_sum 'Te6 Mo3 W1 Se2'
_cell_volume 419.76459344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.32807800 1
Te Te1 1 0.66666700 0.33333300 0.04764200 1
Te Te2 1 0.66666700 0.33333300 0.42339100 1
Te Te3 1 0.66666700 0.33333300 0.14020600 1
Te Te4 1 0.66666700 0.33333300 0.51594200 1
Te Te5 1 0.33333300 0.66666700 0.23552100 1
Mo Mo6 1 0.33333300 0.66666700 0.09390300 1
Mo Mo7 1 0.33333300 0.66666700 0.46968600 1
Mo Mo8 1 0.66666700 0.33333300 0.28180100 1
W W9 1 0.66666700 0.33333300 0.65753900 1
Se Se10 1 0.33333300 0.66666700 0.69847200 1
Se Se11 1 0.33333300 0.66666700 0.61656800 1
| # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49676720
_cell_length_b 3.49676720
_cell_length_c 39.64073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6Mo3WSe2
_chemical_formula_sum 'Te6 Mo3 W1 Se2'
_cell_volume 419.76452878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.32807800 1.0
Te Te1 1 0.66666667 0.33333333 0.04764200 1.0
Te Te2 1 0.66666667 0.33333333 0.42339100 1.0
Te Te3 1 0.66666667 0.33333333 0.14020600 1.0
Te Te4 1 0.66666667 0.33333333 0.51594200 1.0
Te Te5 1 0.33333333 0.66666667 0.23552100 1.0
Mo Mo6 1 0.33333333 0.66666667 0.09390300 1.0
Mo Mo7 1 0.33333333 0.66666667 0.46968600 1.0
Mo Mo8 1 0.66666667 0.33333333 0.28180100 1.0
W W9 1 0.66666667 0.33333333 0.65753900 1.0
Se Se10 1 0.33333333 0.66666667 0.69847200 1.0
Se Se11 1 0.33333333 0.66666667 0.61656800 1.0
| [
[
1.7483839979877263,
1.0094296655139416,
26.635479926904
],
[
8.788667570735199e-16,
2.0188593310278837,
37.752168246056
],
[
8.788667570735199e-16,
2.0188593310278837,
22.857202837787998
],
[
8.788667570735199e-16,
2.0188593310278837,
34.082863529208
]... | [
[
3.496767995975451,
0,
9.905537548624745e-16
],
[
-1.7483839979877245,
3.028288996541826,
2.141152379421726e-16
],
[
0,
0,
39.640732
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.61325 | 0.9231 | 0.046642 | 156 | 156 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-3861 | mp-3861 | Al(MoS2)4 | # generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93850933
_cell_length_b 6.93850933
_cell_length_c 6.93850933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(MoS2)4
_chemical_formula_sum 'Al1 Mo4 S8'
_cell_volume 236.20197921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.60237800 0.60237800 0.60237800 1
Mo Mo2 1 0.19286700 0.60237800 0.60237800 1
Mo Mo3 1 0.60237800 0.60237800 0.19286700 1
Mo Mo4 1 0.60237800 0.19286700 0.60237800 1
S S5 1 0.86546700 0.86546700 0.86546700 1
S S6 1 0.40360000 0.86546700 0.86546700 1
S S7 1 0.86546700 0.86546700 0.40360000 1
S S8 1 0.36654100 0.90037800 0.36654100 1
S S9 1 0.36654100 0.36654100 0.90037800 1
S S10 1 0.90037800 0.36654100 0.36654100 1
S S11 1 0.36654100 0.36654100 0.36654100 1
S S12 1 0.86546700 0.40360000 0.86546700 1
| # generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81253400
_cell_length_b 9.81253400
_cell_length_c 9.81253400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(MoS2)4
_chemical_formula_sum 'Al4 Mo16 S32'
_cell_volume 944.80791600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo4 1 0.60237800 0.89762200 0.10237800 1.0
Mo Mo5 1 0.89762200 0.10237800 0.60237800 1.0
Mo Mo6 1 0.60237800 0.10237800 0.89762200 1.0
Mo Mo7 1 0.89762200 0.89762200 0.39762200 1.0
Mo Mo8 1 0.60237800 0.39762200 0.60237800 1.0
Mo Mo9 1 0.89762200 0.60237800 0.10237800 1.0
Mo Mo10 1 0.60237800 0.60237800 0.39762200 1.0
Mo Mo11 1 0.89762200 0.39762200 0.89762200 1.0
Mo Mo12 1 0.10237800 0.89762200 0.60237800 1.0
Mo Mo13 1 0.39762200 0.10237800 0.10237800 1.0
Mo Mo14 1 0.10237800 0.10237800 0.39762200 1.0
Mo Mo15 1 0.39762200 0.89762200 0.89762200 1.0
Mo Mo16 1 0.10237800 0.39762200 0.10237800 1.0
Mo Mo17 1 0.39762200 0.60237800 0.60237800 1.0
Mo Mo18 1 0.10237800 0.60237800 0.89762200 1.0
Mo Mo19 1 0.39762200 0.39762200 0.39762200 1.0
S S20 1 0.86546700 0.63453300 0.36546700 1.0
S S21 1 0.63453300 0.86546700 0.36546700 1.0
S S22 1 0.86546700 0.86546700 0.13453300 1.0
S S23 1 0.63345933 0.13345933 0.13345933 1.0
S S24 1 0.86654067 0.86654067 0.63345933 1.0
S S25 1 0.63345933 0.86654067 0.86654067 1.0
S S26 1 0.86654067 0.13345933 0.36654067 1.0
S S27 1 0.63453300 0.63453300 0.13453300 1.0
S S28 1 0.86546700 0.13453300 0.86546700 1.0
S S29 1 0.63453300 0.36546700 0.86546700 1.0
S S30 1 0.86546700 0.36546700 0.63453300 1.0
S S31 1 0.63345933 0.63345933 0.63345933 1.0
S S32 1 0.86654067 0.36654067 0.13345933 1.0
S S33 1 0.63345933 0.36654067 0.36654067 1.0
S S34 1 0.86654067 0.63345933 0.86654067 1.0
S S35 1 0.63453300 0.13453300 0.63453300 1.0
S S36 1 0.36546700 0.63453300 0.86546700 1.0
S S37 1 0.13453300 0.86546700 0.86546700 1.0
S S38 1 0.36546700 0.86546700 0.63453300 1.0
S S39 1 0.13345933 0.13345933 0.63345933 1.0
S S40 1 0.36654067 0.86654067 0.13345933 1.0
S S41 1 0.13345933 0.86654067 0.36654067 1.0
S S42 1 0.36654067 0.13345933 0.86654067 1.0
S S43 1 0.13453300 0.63453300 0.63453300 1.0
S S44 1 0.36546700 0.13453300 0.36546700 1.0
S S45 1 0.13453300 0.36546700 0.36546700 1.0
S S46 1 0.36546700 0.36546700 0.13453300 1.0
S S47 1 0.13345933 0.63345933 0.13345933 1.0
S S48 1 0.36654067 0.36654067 0.63345933 1.0
S S49 1 0.13345933 0.36654067 0.86654067 1.0
S S50 1 0.36654067 0.63345933 0.36654067 1.0
S S51 1 0.13453300 0.13453300 0.13453300 1.0
| [
[
0,
0,
0
],
[
5.646434919812851,
2.252635647846003,
6.93850933
],
[
3.1857138931942615,
2.2526356478460015,
8.359207277118813
],
[
4.005954235400457,
4.572625680553106,
6.938509329999999
],
[
3.1857138931942615,
2.2526356478460015,
5.51781... | [
[
6.008925344175345,
0,
3.469254664999999
],
[
2.0029751147251136,
5.665269144680127,
3.4692546649999985
],
[
0,
0,
6.938509329999999
]
] | [
13,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.139113 | 0 | 0.027646 | 216 | 216 | [
"Al",
"Mo",
"S"
] |
mp-48 | mp-48 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46772428
_cell_length_b 2.46772428
_cell_length_c 8.68503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000758
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 45.80317575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.75000000 1
C C1 1 0.00000000 0.00000000 0.25000000 1
C C2 1 0.33333300 0.66666700 0.75000000 1
C C3 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46772428
_cell_length_b 2.46772428
_cell_length_c 8.68503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 45.80317915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.75000000 1.0
C C1 1 0.00000000 0.00000000 0.25000000 1.0
C C2 1 0.33333333 0.66666667 0.75000000 1.0
C C3 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
2.1712595
],
[
0,
0,
6.513778500000001
],
[
1.233861998634364,
0.7123706658777152,
2.1712595000000006
],
[
-1.5429546504063695e-16,
1.4247413317554307,
6.513778500000001
]
] | [
[
2.467723997268728,
0,
6.990493147592668e-16
],
[
-1.233861998634364,
2.1371119976331454,
1.5110453203401037e-16
],
[
0,
0,
8.685038
]
] | [
6,
6,
6,
6
] | [
1,
1,
1
] | 0.006484 | 0 | 0.006484 | 194 | 194 | [
"C"
] |
mp-6457 | mp-6457 | La2MgTiO6 | # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65929000
_cell_length_b 5.58452000
_cell_length_c 9.68659196
_cell_angle_alpha 54.88911319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgTiO6
_chemical_formula_sum 'La4 Mg2 Ti2 O12'
_cell_volume 250.43416825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46068400 0.25775300 0.25066000 1
La La1 1 0.96068400 0.74224700 0.24934000 1
La La2 1 0.53931600 0.74224700 0.74934000 1
La La3 1 0.03931600 0.25775300 0.75066000 1
Mg Mg4 1 0.50000000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.52247200 0.82601100 0.25744200 1
O O9 1 0.02247200 0.17398900 0.24255800 1
O O10 1 0.47752800 0.17398900 0.74255800 1
O O11 1 0.97752800 0.82601100 0.75744200 1
O O12 1 0.28261400 0.34290600 0.95425000 1
O O13 1 0.78261400 0.65709400 0.54575000 1
O O14 1 0.71738600 0.65709400 0.04575000 1
O O15 1 0.21738600 0.34290600 0.45425000 1
O O16 1 0.20336700 0.73812300 0.04310500 1
O O17 1 0.70336700 0.26187700 0.45689500 1
O O18 1 0.79663300 0.26187700 0.95689500 1
O O19 1 0.29663300 0.73812300 0.54310500 1
| # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58452000
_cell_length_b 5.65929000
_cell_length_c 9.68659196
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11088681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgTiO6
_chemical_formula_sum 'La4 Mg2 Ti2 O12'
_cell_volume 250.43416833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74224700 0.53931600 0.25066000 1.0
La La1 1 0.25775300 0.03931600 0.24934000 1.0
La La2 1 0.25775300 0.46068400 0.74934000 1.0
La La3 1 0.74224700 0.96068400 0.75066000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.17398900 0.47752800 0.25744200 1.0
O O9 1 0.82601100 0.97752800 0.24255800 1.0
O O10 1 0.82601100 0.52247200 0.74255800 1.0
O O11 1 0.17398900 0.02247200 0.75744200 1.0
O O12 1 0.65709400 0.71738600 0.95425000 1.0
O O13 1 0.34290600 0.21738600 0.54575000 1.0
O O14 1 0.34290600 0.28261400 0.04575000 1.0
O O15 1 0.65709400 0.78261400 0.45425000 1.0
O O16 1 0.26187700 0.79663300 0.04310500 1.0
O O17 1 0.73812300 0.29663300 0.45689500 1.0
O O18 1 0.73812300 0.20336700 0.95689500 1.0
O O19 1 0.26187700 0.70336700 0.54310500 1.0
| [
[
2.8392386434796357,
2.60714435436,
5.942516337551431
],
[
5.537529781441548,
5.436789354359999,
5.957461737386701
],
[
2.7452736398011535,
3.0521456456400005,
1.9908023790739908
],
[
0.046982501839241284,
0.22250064564,
1.9758569792387202
],
[
-1... | [
[
5.584512283280789,
0,
0.009283764645152045
],
[
-3.4653156919733126e-16,
5.65929,
3.4653156919733126e-16
],
[
0,
0,
7.9240349519802695
]
] | [
57,
57,
57,
57,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.686141 | 3.1118 | 0.008076 | 14 | 14 | [
"La",
"Mg",
"O",
"Ti"
] |
mp-1095495 | mp-1095495 | YZn2 | # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52877559
_cell_length_b 5.52877559
_cell_length_c 8.68538300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn2
_chemical_formula_sum 'Y4 Zn8'
_cell_volume 229.92042472
_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 0.33333300 0.66666700 0.44139000 1
Y Y1 1 0.66666700 0.33333300 0.55861000 1
Y Y2 1 0.66666700 0.33333300 0.94139000 1
Y Y3 1 0.33333300 0.66666700 0.05861000 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
Zn Zn6 1 0.83028600 0.16971400 0.25000000 1
Zn Zn7 1 0.83028600 0.66057300 0.25000000 1
Zn Zn8 1 0.33942700 0.16971400 0.25000000 1
Zn Zn9 1 0.16971400 0.83028600 0.75000000 1
Zn Zn10 1 0.16971400 0.33942700 0.75000000 1
Zn Zn11 1 0.66057300 0.83028600 0.75000000 1
| # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52877559
_cell_length_b 5.52877559
_cell_length_c 8.68538300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn2
_chemical_formula_sum 'Y4 Zn8'
_cell_volume 229.92041308
_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 0.33333333 0.66666667 0.44139000 1.0
Y Y1 1 0.66666667 0.33333333 0.55861000 1.0
Y Y2 1 0.66666667 0.33333333 0.94139000 1.0
Y Y3 1 0.33333333 0.66666667 0.05861000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn6 1 0.83028600 0.16971400 0.25000000 1.0
Zn Zn7 1 0.83028600 0.66057200 0.25000000 1.0
Zn Zn8 1 0.33942800 0.16971400 0.25000000 1.0
Zn Zn9 1 0.16971400 0.83028600 0.75000000 1.0
Zn Zn10 1 0.16971400 0.33942800 0.75000000 1.0
Zn Zn11 1 0.66057200 0.83028600 0.75000000 1.0
| [
[
2.7643879976509775,
1.5960199985875658,
4.851741797630002
],
[
9.16466458191433e-16,
3.1920399971751316,
3.8336412023700004
],
[
9.16466458191433e-16,
3.1920399971751316,
0.5090502976300021
],
[
2.7643879976509775,
1.5960199985875658,
8.17633270237
],
... | [
[
5.528775995301953,
0,
1.566174772888282e-15
],
[
-2.7643879976509758,
4.788059995762698,
3.38539866474876e-16
],
[
0,
0,
8.685383
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.342972 | 0 | 0.030307 | 194 | 194 | [
"Y",
"Zn"
] |
mp-1263 | mp-1263 | URu3 | # generated using pymatgen
data_URu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00113200
_cell_length_b 4.00113200
_cell_length_c 4.00113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural URu3
_chemical_formula_sum 'U1 Ru3'
_cell_volume 64.05435138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 0.00000000 0.50000000 0.50000000 1
Ru Ru2 1 0.50000000 0.50000000 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_URu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00113200
_cell_length_b 4.00113200
_cell_length_c 4.00113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural URu3
_chemical_formula_sum 'U1 Ru3'
_cell_volume 64.05435138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru2 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.224993374191512e-16,
2.000566,
2.000566
],
[
2.000566,
2.000566,
2.449986748383024e-16
],
[
2.000566,
0,
2.000566
]
] | [
[
4.001132,
0,
2.449986748383024e-16
],
[
-2.449986748383024e-16,
4.001132,
2.449986748383024e-16
],
[
0,
0,
4.001132
]
] | [
92,
44,
44,
44
] | [
1,
1,
1
] | -0.327058 | 0 | 0 | 221 | 221 | [
"U",
"Ru"
] |
mp-1112602 | mp-1112602 | Cs3SbF6 | # generated using pymatgen
data_Cs3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14396628
_cell_length_b 7.14396628
_cell_length_c 7.14396628
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbF6
_chemical_formula_sum 'Cs3 Sb1 F6'
_cell_volume 257.81203673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78090500 0.21909500 0.21909500 1
F F5 1 0.21909500 0.21909500 0.78090500 1
F F6 1 0.21909500 0.78090500 0.78090500 1
F F7 1 0.21909500 0.78090500 0.21909500 1
F F8 1 0.78090500 0.21909500 0.78090500 1
F F9 1 0.78090500 0.78090500 0.21909500 1
| # generated using pymatgen
data_Cs3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10309400
_cell_length_b 10.10309400
_cell_length_c 10.10309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbF6
_chemical_formula_sum 'Cs12 Sb4 F24'
_cell_volume 1031.24814761
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21909500 0.00000000 1.0
F F17 1 0.71909500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78090500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71909500 1.0
F F20 1 0.00000000 0.50000000 0.28090500 1.0
F F21 1 0.78090500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71909500 0.50000000 1.0
F F23 1 0.71909500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28090500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21909500 1.0
F F26 1 0.00000000 0.00000000 0.78090500 1.0
F F27 1 0.78090500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21909500 0.50000000 1.0
F F29 1 0.21909500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78090500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21909500 1.0
F F32 1 0.50000000 0.50000000 0.78090500 1.0
F F33 1 0.28090500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71909500 0.00000000 1.0
F F35 1 0.21909500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28090500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71909500 1.0
F F38 1 0.50000000 0.00000000 0.28090500 1.0
F F39 1 0.28090500 0.50000000 0.00000000 1.0
| [
[
2.062285427419805,
1.4582560104707425,
3.5719831400000017
],
[
6.186856282259414,
4.3747680314122235,
10.71594942
],
[
4.124570854839609,
2.9165120209414823,
7.14396628
],
[
0,
0,
0
],
[
2.9659582788608887,
4.555037639426616,
5.1371904321... | [
[
6.186856282259414,
0,
3.571983140000001
],
[
2.0622854274198046,
5.833024041882965,
3.5719831400000004
],
[
0,
0,
7.143966279999999
]
] | [
55,
55,
55,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.848104 | 3.886 | 0.056685 | 225 | 225 | [
"Cs",
"F",
"Sb"
] |
mp-973225 | mp-973225 | Na2CrH2F8 | # generated using pymatgen
data_Na2CrH2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48001679
_cell_length_b 5.48001679
_cell_length_c 5.48620687
_cell_angle_alpha 73.79603483
_cell_angle_beta 73.79603483
_cell_angle_gamma 94.58549874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrH2F8
_chemical_formula_sum 'Na2 Cr1 H2 F8'
_cell_volume 149.68251016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73757900 0.26242100 0.50000000 1
Na Na1 1 0.26242100 0.73757900 0.50000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.34607300 0.34607300 0.21786300 1
H H4 1 0.65392700 0.65392700 0.78213700 1
F F5 1 0.67841700 0.00170100 0.22065200 1
F F6 1 0.14357000 0.14357000 0.22224700 1
F F7 1 0.99829900 0.32158300 0.77934800 1
F F8 1 0.45987400 0.45987400 0.26499400 1
F F9 1 0.54012600 0.54012600 0.73500600 1
F F10 1 0.00170100 0.67841700 0.22065200 1
F F11 1 0.85643000 0.85643000 0.77775300 1
F F12 1 0.32158300 0.99829900 0.77934800 1
| # generated using pymatgen
data_Na2CrH2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43367199
_cell_length_b 8.05374799
_cell_length_c 5.48620687
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.29507394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrH2F8
_chemical_formula_sum 'Na4 Cr2 H4 F16'
_cell_volume 299.36502005
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76242100 0.50000000 1.0
Na Na1 1 0.50000000 0.23757900 0.50000000 1.0
Na Na2 1 0.00000000 0.26242100 0.50000000 1.0
Na Na3 1 0.00000000 0.73757900 0.50000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
H H6 1 0.65392700 0.00000000 0.21786300 1.0
H H7 1 0.34607300 0.00000000 0.78213700 1.0
H H8 1 0.15392700 0.50000000 0.21786300 1.0
H H9 1 0.84607300 0.50000000 0.78213700 1.0
F F10 1 0.65994100 0.66164200 0.22065200 1.0
F F11 1 0.85643000 0.00000000 0.22224700 1.0
F F12 1 0.34005900 0.66164200 0.77934800 1.0
F F13 1 0.54012600 0.00000000 0.26499400 1.0
F F14 1 0.45987400 0.00000000 0.73500600 1.0
F F15 1 0.65994100 0.33835800 0.22065200 1.0
F F16 1 0.14357000 0.00000000 0.77775300 1.0
F F17 1 0.34005900 0.33835800 0.77934800 1.0
F F18 1 0.15994100 0.16164200 0.22065200 1.0
F F19 1 0.35643000 0.50000000 0.22224700 1.0
F F20 1 0.84005900 0.16164200 0.77934800 1.0
F F21 1 0.04012600 0.50000000 0.26499400 1.0
F F22 1 0.95987400 0.50000000 0.73500600 1.0
F F23 1 0.15994100 0.83835800 0.22065200 1.0
F F24 1 0.64357000 0.50000000 0.77775300 1.0
F F25 1 0.84005900 0.83835800 0.77934800 1.0
| [
[
0.7166550777291173,
3.824108373746617,
1.2138633057167911
],
[
3.6450314435447044,
1.3605679439720513,
1.213863305716791
],
[
0,
0,
0
],
[
2.852224581797026,
3.3903998304168157,
-0.8047813327247527
],
[
1.5094619394767952,
1.7942764873018524,... | [
[
5.262319701963362,
0,
-1.5292401292832096
],
[
-0.9006331806895401,
5.184676317718668,
-1.5292401292832096
],
[
0,
0,
5.48620687
]
] | [
11,
11,
24,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.567298 | 1.5919 | 0 | 12 | 12 | [
"Cr",
"F",
"H",
"Na"
] |
mp-11771 | mp-11771 | CoCu2SnSe4 | # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93708364
_cell_length_b 6.93708364
_cell_length_c 6.93708364
_cell_angle_alpha 131.45104289
_cell_angle_beta 131.45104289
_cell_angle_gamma 71.09743917
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2SnSe4
_chemical_formula_sum 'Co1 Cu2 Sn1 Se4'
_cell_volume 183.62244351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.36099800 0.90371000 0.00000000 1
Se Se5 1 0.90371000 0.36099800 0.00000000 1
Se Se6 1 0.63900200 0.63900200 0.54271100 1
Se Se7 1 0.09629000 0.09629000 0.45728900 1
| # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70378600
_cell_length_b 5.70378600
_cell_length_c 11.28831999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2SnSe4
_chemical_formula_sum 'Co2 Cu4 Sn2 Se8'
_cell_volume 367.24488644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.22864400 0.22864400 0.86764600 1.0
Se Se9 1 0.77135600 0.77135600 0.86764600 1.0
Se Se10 1 0.72864400 0.27135600 0.63235400 1.0
Se Se11 1 0.27135600 0.72864400 0.63235400 1.0
Se Se12 1 0.72864400 0.72864400 0.36764600 1.0
Se Se13 1 0.27135600 0.27135600 0.36764600 1.0
Se Se14 1 0.22864400 0.77135600 0.13235400 1.0
Se Se15 1 0.77135600 0.22864400 0.13235400 1.0
| [
[
0,
0,
0
],
[
3.635247171031644,
1.2727049626124642,
1.1236677778180217
],
[
0.5067530192424305,
3.8181148878373925,
1.123667778433172
],
[
2.071000095137037,
2.5454099252249285,
-2.344874041874402
],
[
1.4952537846885605,
1.8377757843726974,
... | [
[
5.199494246926251,
0,
-2.344874042489553
],
[
-1.0574940566521762,
5.090819850449857,
-2.3448740412592533
],
[
0,
0,
6.93708364
]
] | [
27,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.469306 | 0 | 0.05558 | 121 | 121 | [
"Co",
"Cu",
"Sn",
"Se"
] |
mp-9854 | mp-9854 | YP5 | # generated using pymatgen
data_YP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43815400
_cell_length_b 4.95878800
_cell_length_c 5.36517008
_cell_angle_alpha 77.87722960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP5
_chemical_formula_sum 'Y2 P10'
_cell_volume 245.50008391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.99652500 0.34637200 1
Y Y1 1 0.75000000 0.00347500 0.65362800 1
P P2 1 0.25000000 0.72331500 0.89222700 1
P P3 1 0.75000000 0.27668500 0.10777300 1
P P4 1 0.40748300 0.38405900 0.95482100 1
P P5 1 0.90748300 0.61594100 0.04517900 1
P P6 1 0.59251700 0.61594100 0.04517900 1
P P7 1 0.09251700 0.38405900 0.95482100 1
P P8 1 0.47162800 0.28607000 0.59494300 1
P P9 1 0.97162800 0.71393000 0.40505700 1
P P10 1 0.52837200 0.71393000 0.40505700 1
P P11 1 0.02837200 0.28607000 0.59494300 1
| # generated using pymatgen
data_YP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95878800
_cell_length_b 9.43815400
_cell_length_c 5.36517008
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.12277040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP5
_chemical_formula_sum 'Y2 P10'
_cell_volume 245.50008391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00347500 0.75000000 0.34637200 1.0
Y Y1 1 0.99652500 0.25000000 0.65362800 1.0
P P2 1 0.27668500 0.75000000 0.89222700 1.0
P P3 1 0.72331500 0.25000000 0.10777300 1.0
P P4 1 0.61594100 0.59251700 0.95482100 1.0
P P5 1 0.38405900 0.09251700 0.04517900 1.0
P P6 1 0.38405900 0.40748300 0.04517900 1.0
P P7 1 0.61594100 0.90748300 0.95482100 1.0
P P8 1 0.71393000 0.52837200 0.59494300 1.0
P P9 1 0.28607000 0.02837200 0.40505700 1.0
P P10 1 0.28607000 0.47162800 0.40505700 1.0
P P11 1 0.71393000 0.97162800 0.59494300 1.0
| [
[
-0.3730338569068745,
1.816903331647675,
7.078615500000001
],
[
4.205097857256574,
3.4286226682820975,
2.3595385000000006
],
[
0.36672868374401085,
4.680199926339341,
7.078615500000001
],
[
3.465335316605688,
0.5653260735904313,
2.3595385000000006
],
... | [
[
4.958788,
0,
3.0363819259251526e-16
],
[
-1.126723999650301,
5.2455259999297725,
3.2852191826765747e-16
],
[
0,
0,
9.438154
]
] | [
39,
39,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.539498 | 0.188 | 0.002374 | 11 | 11 | [
"P",
"Y"
] |
mp-241 | mp-241 | CdF2 | # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88382642
_cell_length_b 3.88382642
_cell_length_c 3.88382642
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdF2
_chemical_formula_sum 'Cd1 F2'
_cell_volume 41.42518323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.25000000 0.25000000 0.25000000 1
F F2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49256000
_cell_length_b 5.49256000
_cell_length_c 5.49256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdF2
_chemical_formula_sum 'Cd4 F8'
_cell_volume 165.70073266
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.75000000 0.25000000 0.75000000 1.0
F F5 1 0.75000000 0.25000000 0.25000000 1.0
F F6 1 0.75000000 0.75000000 0.25000000 1.0
F F7 1 0.75000000 0.75000000 0.75000000 1.0
F F8 1 0.25000000 0.25000000 0.25000000 1.0
F F9 1 0.25000000 0.25000000 0.75000000 1.0
F F10 1 0.25000000 0.75000000 0.75000000 1.0
F F11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.3634923436091717,
2.378348244635078,
5.825739629999999
],
[
1.1211641145363893,
0.7927827482116931,
1.941913209999999
]
] | [
[
3.3634923436091713,
0,
1.9419132099999996
],
[
1.121164114536391,
3.17113099284677,
1.9419132099999994
],
[
0,
0,
3.88382642
]
] | [
48,
9,
9
] | [
1,
1,
1
] | -2.480709 | 3.0701 | 0 | 225 | 225 | [
"Cd",
"F"
] |
mp-1205712 | mp-1205712 | YSiRu2C | # generated using pymatgen
data_YSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87858025
_cell_length_b 5.87858025
_cell_length_c 7.16478500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.13778147
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiRu2C
_chemical_formula_sum 'Y2 Si2 Ru4 C2'
_cell_volume 151.96724767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54623300 0.45376700 0.25000000 1
Y Y1 1 0.45376700 0.54623300 0.75000000 1
Si Si2 1 0.26789300 0.73210700 0.25000000 1
Si Si3 1 0.73210700 0.26789300 0.75000000 1
Ru Ru4 1 0.83595300 0.16404700 0.05703700 1
Ru Ru5 1 0.16404700 0.83595300 0.94296300 1
Ru Ru6 1 0.16404700 0.83595300 0.55703700 1
Ru Ru7 1 0.83595300 0.16404700 0.44296300 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_YSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81438800
_cell_length_b 11.12120799
_cell_length_c 7.16478500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiRu2C
_chemical_formula_sum 'Y4 Si4 Ru8 C4'
_cell_volume 303.93449496
_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 0.45376700 0.75000000 1.0
Y Y1 1 0.50000000 0.04623300 0.25000000 1.0
Y Y2 1 0.50000000 0.95376700 0.75000000 1.0
Y Y3 1 0.00000000 0.54623300 0.25000000 1.0
Si Si4 1 0.50000000 0.23210700 0.75000000 1.0
Si Si5 1 0.00000000 0.26789300 0.25000000 1.0
Si Si6 1 0.00000000 0.73210700 0.75000000 1.0
Si Si7 1 0.50000000 0.76789300 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16404700 0.55703700 1.0
Ru Ru9 1 0.50000000 0.33595300 0.44296300 1.0
Ru Ru10 1 0.50000000 0.33595300 0.05703700 1.0
Ru Ru11 1 0.00000000 0.16404700 0.94296300 1.0
Ru Ru12 1 0.50000000 0.66404700 0.55703700 1.0
Ru Ru13 1 0.00000000 0.83595300 0.44296300 1.0
Ru Ru14 1 0.00000000 0.83595300 0.05703700 1.0
Ru Ru15 1 0.50000000 0.66404700 0.94296300 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-3.8637477218520736e-16,
5.046437187426111,
5.373588750000001
],
[
1.9071939987803035,
0.5141668091471422,
1.7911962500000007
],
[
1.9071939987803037,
2.581310223665256,
5.3735887500000015
],
[
-2.399516264376078e-16,
2.979293772907998,
1.791196250000000... | [
[
3.814387997560607,
0,
1.0805281785450602e-15
],
[
-1.907193998780304,
5.560603996573254,
3.599592243346673e-16
],
[
0,
0,
7.164785
]
] | [
39,
39,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.601598 | 0 | 0 | 63 | 63 | [
"C",
"Ru",
"Si",
"Y"
] |
mp-559767 | mp-559767 | LiAsO3 | # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08408325
_cell_length_b 7.08408325
_cell_length_c 5.35774690
_cell_angle_alpha 74.47177152
_cell_angle_beta 74.47177152
_cell_angle_gamma 84.99782193
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAsO3
_chemical_formula_sum 'Li4 As4 O12'
_cell_volume 249.56921987
_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 0.78841600 0.21158400 0.75000000 1
Li Li1 1 0.11484500 0.88515500 0.75000000 1
Li Li2 1 0.21158400 0.78841600 0.25000000 1
Li Li3 1 0.88515500 0.11484500 0.25000000 1
As As4 1 0.80421100 0.61355100 0.26712000 1
As As5 1 0.19578900 0.38644900 0.73288000 1
As As6 1 0.38644900 0.19578900 0.23288000 1
As As7 1 0.61355100 0.80421100 0.76712000 1
O O8 1 0.60835900 0.66856800 0.53080500 1
O O9 1 0.20439900 0.03373300 0.35864300 1
O O10 1 0.38032500 0.87371100 0.87266500 1
O O11 1 0.39164100 0.33143200 0.46919500 1
O O12 1 0.96626700 0.79560100 0.14135700 1
O O13 1 0.61967500 0.12628900 0.12733500 1
O O14 1 0.03373300 0.20439900 0.85864300 1
O O15 1 0.33143200 0.39164100 0.96919500 1
O O16 1 0.87371100 0.38032500 0.37266500 1
O O17 1 0.66856800 0.60835900 0.03080500 1
O O18 1 0.79560100 0.96626700 0.64135700 1
O O19 1 0.12628900 0.61967500 0.62733500 1
| # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44605000
_cell_length_b 9.57167600
_cell_length_c 5.35774690
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.29095381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAsO3
_chemical_formula_sum 'Li8 As8 O24'
_cell_volume 499.13843982
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.21158400 0.25000000 1.0
Li Li1 1 0.00000000 0.88515500 0.25000000 1.0
Li Li2 1 0.00000000 0.78841600 0.75000000 1.0
Li Li3 1 0.00000000 0.11484500 0.75000000 1.0
Li Li4 1 0.50000000 0.71158400 0.25000000 1.0
Li Li5 1 0.50000000 0.38515500 0.25000000 1.0
Li Li6 1 0.50000000 0.28841600 0.75000000 1.0
Li Li7 1 0.50000000 0.61484500 0.75000000 1.0
As As8 1 0.20888100 0.40467000 0.73288000 1.0
As As9 1 0.79111900 0.59533000 0.26712000 1.0
As As10 1 0.79111900 0.40467000 0.76712000 1.0
As As11 1 0.20888100 0.59533000 0.23288000 1.0
As As12 1 0.70888100 0.90467000 0.73288000 1.0
As As13 1 0.29111900 0.09533000 0.26712000 1.0
As As14 1 0.29111900 0.90467000 0.76712000 1.0
As As15 1 0.70888100 0.09533000 0.23288000 1.0
O O16 1 0.13846350 0.53010450 0.46919500 1.0
O O17 1 0.61906600 0.41466700 0.64135700 1.0
O O18 1 0.12701800 0.74669300 0.12733500 1.0
O O19 1 0.86153650 0.46989550 0.53080500 1.0
O O20 1 0.38093400 0.41466700 0.85864300 1.0
O O21 1 0.87298200 0.25330700 0.87266500 1.0
O O22 1 0.61906600 0.58533300 0.14135700 1.0
O O23 1 0.86153650 0.53010450 0.03080500 1.0
O O24 1 0.12701800 0.25330700 0.62733500 1.0
O O25 1 0.13846350 0.46989550 0.96919500 1.0
O O26 1 0.38093400 0.58533300 0.35864300 1.0
O O27 1 0.87298200 0.74669300 0.37266500 1.0
O O28 1 0.63846350 0.03010450 0.46919500 1.0
O O29 1 0.11906600 0.91466700 0.64135700 1.0
O O30 1 0.62701800 0.24669300 0.12733500 1.0
O O31 1 0.36153650 0.96989550 0.53080500 1.0
O O32 1 0.88093400 0.91466700 0.85864300 1.0
O O33 1 0.37298200 0.75330700 0.87266500 1.0
O O34 1 0.11906600 0.08533300 0.14135700 1.0
O O35 1 0.36153650 0.03010450 0.03080500 1.0
O O36 1 0.62701800 0.75330700 0.62733500 1.0
O O37 1 0.63846350 0.96989550 0.96919500 1.0
O O38 1 0.88093400 0.08533300 0.35864300 1.0
O O39 1 0.37298200 0.24669300 0.37266500 1.0
| [
[
2.7071097209709336,
5.380584792535207,
2.3444575989333387
],
[
1.4968900224292254,
0.7837655000643133,
6.70003471544332
],
[
4.251794107454462,
1.4439656891079953,
6.791651519428892
],
[
5.462013805996169,
6.040784981578889,
2.4360744029189103
],
[
... | [
[
5.162182029919063,
0,
1.4343390583959954
],
[
1.7967217985063313,
6.824550481643202,
0.6176868099662365
],
[
0,
0,
7.084083249999999
]
] | [
3,
3,
3,
3,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.951061 | 2.9619 | 0.035775 | 15 | 15 | [
"As",
"Li",
"O"
] |
mp-20804 | mp-20804 | Rb(InAu2)2 | # generated using pymatgen
data_Rb(InAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67224775
_cell_length_b 7.67224775
_cell_length_c 7.67224775
_cell_angle_alpha 107.59292959
_cell_angle_beta 107.59292959
_cell_angle_gamma 113.29687910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(InAu2)2
_chemical_formula_sum 'Rb2 In4 Au8'
_cell_volume 346.48231199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.00000000 1
Rb Rb1 1 0.25000000 0.25000000 0.00000000 1
In In2 1 0.85859700 0.35859700 0.21719400 1
In In3 1 0.35859700 0.14140300 0.50000000 1
In In4 1 0.64140300 0.85859700 0.50000000 1
In In5 1 0.14140300 0.64140300 0.78280600 1
Au Au6 1 0.68263700 0.48715500 0.50000000 1
Au Au7 1 0.48715500 0.98715500 0.80451900 1
Au Au8 1 0.98715500 0.18263700 0.50000000 1
Au Au9 1 0.18263700 0.68263700 0.19548100 1
Au Au10 1 0.51284500 0.01284500 0.19548100 1
Au Au11 1 0.01284500 0.81736300 0.50000000 1
Au Au12 1 0.31736300 0.51284500 0.50000000 1
Au Au13 1 0.81736300 0.31736300 0.80451900 1
| # generated using pymatgen
data_Rb(InAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06331000
_cell_length_b 9.06331000
_cell_length_c 8.43601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(InAu2)2
_chemical_formula_sum 'Rb4 In8 Au16'
_cell_volume 692.96462349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.25000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.75000000 1.0
In In4 1 0.85859700 0.35859700 0.00000000 1.0
In In5 1 0.14140300 0.35859700 0.50000000 1.0
In In6 1 0.35859700 0.14140300 0.00000000 1.0
In In7 1 0.64140300 0.14140300 0.50000000 1.0
In In8 1 0.35859700 0.85859700 0.50000000 1.0
In In9 1 0.64140300 0.85859700 0.00000000 1.0
In In10 1 0.85859700 0.64140300 0.50000000 1.0
In In11 1 0.14140300 0.64140300 0.00000000 1.0
Au Au12 1 0.15225900 0.34774100 0.16510400 1.0
Au Au13 1 0.65225900 0.15225900 0.16510400 1.0
Au Au14 1 0.84774100 0.65225900 0.16510400 1.0
Au Au15 1 0.34774100 0.84774100 0.16510400 1.0
Au Au16 1 0.84774100 0.34774100 0.33489600 1.0
Au Au17 1 0.65225900 0.84774100 0.33489600 1.0
Au Au18 1 0.34774100 0.15225900 0.33489600 1.0
Au Au19 1 0.15225900 0.65225900 0.33489600 1.0
Au Au20 1 0.65225900 0.84774100 0.66510400 1.0
Au Au21 1 0.15225900 0.65225900 0.66510400 1.0
Au Au22 1 0.34774100 0.15225900 0.66510400 1.0
Au Au23 1 0.84774100 0.34774100 0.66510400 1.0
Au Au24 1 0.34774100 0.84774100 0.83489600 1.0
Au Au25 1 0.15225900 0.34774100 0.83489600 1.0
Au Au26 1 0.84774100 0.65225900 0.83489600 1.0
Au Au27 1 0.65225900 0.15225900 0.83489600 1.0
| [
[
0.8487188380156938,
1.5437574316239724,
6.5127706280541355
],
[
2.5461565140470785,
4.631272294871917,
4.193816384162409
],
[
-0.37103473830303607,
2.2143471348322454,
2.6766467530767124
],
[
4.136746147192593,
0.8731677284156982,
4.190590276290618
],
... | [
[
7.313401175569721,
0,
-2.318954243995676
],
[
-3.9185258235069496,
6.1750297264958895,
-2.318954243787779
],
[
0,
0,
7.67224775
]
] | [
37,
37,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.266655 | 0 | 0 | 140 | 140 | [
"Au",
"In",
"Rb"
] |
mp-1221088 | mp-1221088 | NaCe2Se3 | # generated using pymatgen
data_NaCe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41138862
_cell_length_b 7.41138862
_cell_length_c 7.41138862
_cell_angle_alpha 146.84368047
_cell_angle_beta 132.42051436
_cell_angle_gamma 59.21964934
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCe2Se3
_chemical_formula_sum 'Na1 Ce2 Se3'
_cell_volume 162.94322787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.66493700 0.66493700 0.00000000 1
Ce Ce2 1 0.33506300 0.33506300 0.00000000 1
Se Se3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.17016100 0.67016100 0.50000000 1
Se Se5 1 0.82983900 0.32983900 0.50000000 1
| # generated using pymatgen
data_NaCe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22928000
_cell_length_b 5.97923400
_cell_length_c 12.88707401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCe2Se3
_chemical_formula_sum 'Na2 Ce4 Se6'
_cell_volume 325.88645640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.33506300 1.0
Ce Ce3 1 0.50000000 0.50000000 0.16493700 1.0
Ce Ce4 1 0.50000000 0.50000000 0.83506300 1.0
Ce Ce5 1 0.00000000 0.00000000 0.66493700 1.0
Se Se6 1 0.00000000 0.50000000 0.00000000 1.0
Se Se7 1 0.00000000 0.50000000 0.32983900 1.0
Se Se8 1 0.50000000 0.00000000 0.17016100 1.0
Se Se9 1 0.50000000 0.00000000 0.50000000 1.0
Se Se10 1 0.50000000 0.00000000 0.82983900 1.0
Se Se11 1 0.00000000 0.50000000 0.67016100 1.0
| [
[
0,
0,
0
],
[
1.1175870404719073,
1.8173380848842413,
3.75409739708072
],
[
2.2178664129738843,
3.6065317094059113,
0.038667819901340675
],
[
3.69446411371723,
2.7119348971450763,
4.998721384854076
],
[
0.7411519713596683,
4.500938686223946,
... | [
[
4.053474773988667,
0,
-1.2067110672739088
],
[
-0.7180213205428754,
5.423869794290153,
-2.411912335744031
],
[
0,
0,
7.41138862
]
] | [
11,
58,
58,
34,
34,
34
] | [
1,
1,
1
] | -1.911218 | 0 | 0.01923 | 71 | 71 | [
"Ce",
"Na",
"Se"
] |
mp-19412 | mp-19412 | VAg3O4 | # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13369185
_cell_length_b 6.13369185
_cell_length_c 6.13369185
_cell_angle_alpha 131.18724524
_cell_angle_beta 131.18724524
_cell_angle_gamma 71.51575403
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg3O4
_chemical_formula_sum 'V1 Ag3 O4'
_cell_volume 127.89211831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ag Ag3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.69711200 0.69711200 0.59815000 1
O O5 1 0.09896200 0.09896200 0.40185000 1
O O6 1 0.30288800 0.90103800 0.00000000 1
O O7 1 0.90103800 0.30288800 0.00000000 1
| # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06895400
_cell_length_b 5.06895400
_cell_length_c 9.95490400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg3O4
_chemical_formula_sum 'V2 Ag6 O8'
_cell_volume 255.78423637
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.70092500 0.29907500 0.60196300 1.0
O O9 1 0.29907500 0.70092500 0.60196300 1.0
O O10 1 0.20092500 0.20092500 0.89803700 1.0
O O11 1 0.79907500 0.79907500 0.89803700 1.0
O O12 1 0.20092500 0.79907500 0.10196300 1.0
O O13 1 0.79907500 0.20092500 0.10196300 1.0
O O14 1 0.70092500 0.70092500 0.39803700 1.0
O O15 1 0.29907500 0.29907500 0.39803700 1.0
| [
[
0,
0,
0
],
[
1.8327912133954924,
2.2585404205262734,
4.039170698230831
],
[
0.4411965805270807,
3.387810630789411,
0.9723247731572826
],
[
3.224385846263904,
1.1292702102631367,
0.9723247733043805
],
[
3.123802091713084,
0.4470193541922419,
... | [
[
4.615980479132316,
0,
-2.0945211516220703
],
[
-0.9503980523413309,
4.517080841052548,
-2.0945211519162665
],
[
0,
0,
6.13369185
]
] | [
23,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.215224 | 0.5961 | 0.030719 | 121 | 121 | [
"V",
"Ag",
"O"
] |
mp-2120 | mp-2120 | HoAg2 | # generated using pymatgen
data_HoAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31736438
_cell_length_b 5.31736438
_cell_length_c 5.31736438
_cell_angle_alpha 138.77527853
_cell_angle_beta 138.77527853
_cell_angle_gamma 59.71767411
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAg2
_chemical_formula_sum 'Ho1 Ag2'
_cell_volume 64.63812601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.33114300 0.33114300 0.00000000 1
Ag Ag2 1 0.66885700 0.66885700 0.00000000 1
| # generated using pymatgen
data_HoAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74388800
_cell_length_b 3.74388800
_cell_length_c 9.22301800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAg2
_chemical_formula_sum 'Ho2 Ag4'
_cell_volume 129.27625213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.66885700 1.0
Ag Ag3 1 0.50000000 0.50000000 0.83114300 1.0
Ag Ag4 1 0.50000000 0.50000000 0.16885700 1.0
Ag Ag5 1 0.00000000 0.00000000 0.33114300 1.0
| [
[
0,
0,
0
],
[
0.9962388208208467,
1.1487269826530648,
2.6487152622713226
],
[
2.0122463980146628,
2.320248603885273,
0.03262563693229135
]
] | [
[
3.504217803919038,
0,
-1.3180117401344316
],
[
-0.4957325850835293,
3.468975586538338,
-1.318011740661955
],
[
0,
0,
5.31736438
]
] | [
67,
47,
47
] | [
1,
1,
1
] | -0.327508 | 0 | 0 | 139 | 139 | [
"Ho",
"Ag"
] |
mp-569434 | mp-569434 | Yb2(ZnGe)3 | # generated using pymatgen
data_Yb2(ZnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23080055
_cell_length_b 8.23080055
_cell_length_c 11.62030818
_cell_angle_alpha 54.80151119
_cell_angle_beta 54.80151119
_cell_angle_gamma 30.35857007
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2(ZnGe)3
_chemical_formula_sum 'Yb4 Zn6 Ge6'
_cell_volume 319.11749904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56758600 0.56758600 0.09005500 1
Yb Yb1 1 0.43241400 0.43241400 0.90994500 1
Yb Yb2 1 0.26114200 0.26114200 0.33347300 1
Yb Yb3 1 0.73885800 0.73885800 0.66652700 1
Zn Zn4 1 0.76793600 0.76793600 0.10160300 1
Zn Zn5 1 0.06194100 0.06194100 0.67530100 1
Zn Zn6 1 0.23206400 0.23206400 0.89839700 1
Zn Zn7 1 0.41977700 0.41977700 0.64220000 1
Zn Zn8 1 0.93805900 0.93805900 0.32469900 1
Zn Zn9 1 0.58022300 0.58022300 0.35780000 1
Ge Ge10 1 0.91632100 0.91632100 0.12266000 1
Ge Ge11 1 0.84568800 0.84568800 0.82326600 1
Ge Ge12 1 0.08367900 0.08367900 0.87734000 1
Ge Ge13 1 0.61728500 0.61728500 0.54105700 1
Ge Ge14 1 0.15431200 0.15431200 0.17673400 1
Ge Ge15 1 0.38271500 0.38271500 0.45894300 1
| # generated using pymatgen
data_Yb2(ZnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.88727599
_cell_length_b 4.31031000
_cell_length_c 11.62030818
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.67305449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2(ZnGe)3
_chemical_formula_sum 'Yb8 Zn12 Ge12'
_cell_volume 638.23499778
_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 0.93241400 0.50000000 0.09005500 1.0
Yb Yb1 1 0.06758600 0.50000000 0.90994500 1.0
Yb Yb2 1 0.73885800 0.00000000 0.33347300 1.0
Yb Yb3 1 0.26114200 0.00000000 0.66652700 1.0
Yb Yb4 1 0.43241400 0.00000000 0.09005500 1.0
Yb Yb5 1 0.56758600 0.00000000 0.90994500 1.0
Yb Yb6 1 0.23885800 0.50000000 0.33347300 1.0
Yb Yb7 1 0.76114200 0.50000000 0.66652700 1.0
Zn Zn8 1 0.73206400 0.50000000 0.10160300 1.0
Zn Zn9 1 0.93805900 0.00000000 0.67530100 1.0
Zn Zn10 1 0.26793600 0.50000000 0.89839700 1.0
Zn Zn11 1 0.08022300 0.50000000 0.64220000 1.0
Zn Zn12 1 0.06194100 0.00000000 0.32469900 1.0
Zn Zn13 1 0.91977700 0.50000000 0.35780000 1.0
Zn Zn14 1 0.23206400 0.00000000 0.10160300 1.0
Zn Zn15 1 0.43805900 0.50000000 0.67530100 1.0
Zn Zn16 1 0.76793600 0.00000000 0.89839700 1.0
Zn Zn17 1 0.58022300 0.00000000 0.64220000 1.0
Zn Zn18 1 0.56194100 0.50000000 0.32469900 1.0
Zn Zn19 1 0.41977700 0.00000000 0.35780000 1.0
Ge Ge20 1 0.58367900 0.50000000 0.12266000 1.0
Ge Ge21 1 0.15431200 0.00000000 0.82326600 1.0
Ge Ge22 1 0.41632100 0.50000000 0.87734000 1.0
Ge Ge23 1 0.88271500 0.50000000 0.54105700 1.0
Ge Ge24 1 0.84568800 0.00000000 0.17673400 1.0
Ge Ge25 1 0.11728500 0.50000000 0.45894300 1.0
Ge Ge26 1 0.08367900 0.00000000 0.12266000 1.0
Ge Ge27 1 0.65431200 0.50000000 0.82326600 1.0
Ge Ge28 1 0.91632100 0.00000000 0.87734000 1.0
Ge Ge29 1 0.38271500 0.00000000 0.54105700 1.0
Ge Ge30 1 0.34568800 0.50000000 0.17673400 1.0
Ge Ge31 1 0.61728500 0.00000000 0.45894300 1.0
| [
[
3.863958645872162,
6.119154074266698,
2.4305445746619903
],
[
2.246596533693068,
1.7788419507195863,
9.465380258804291
],
[
1.3724647484950907,
1.1392306406320967,
3.648922157348058
],
[
4.738090431070139,
6.758765384354188,
8.247002676118226
],
[
... | [
[
4.2007197472096705,
0,
0.9657773497587845
],
[
1.9098354323555597,
7.897996024986284,
1.3115887711094525
],
[
0,
0,
9.618558712598047
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
30,
30,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.4687 | 0 | 0 | 12 | 12 | [
"Ge",
"Yb",
"Zn"
] |
mp-1226922 | mp-1226922 | Ce2NiGe3 | # generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24044021
_cell_length_b 4.24044021
_cell_length_c 7.92568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000320
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiGe3
_chemical_formula_sum 'Ce2 Ni1 Ge3'
_cell_volume 123.42111821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.23545400 1
Ce Ce1 1 0.66666700 0.33333300 0.76454600 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.50000000 1
Ge Ge4 1 0.33333300 0.66666700 0.00000000 1
Ge Ge5 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24044021
_cell_length_b 4.24044021
_cell_length_c 7.92568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiGe3
_chemical_formula_sum 'Ce2 Ni1 Ge3'
_cell_volume 123.42112247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.23545400 1.0
Ce Ce1 1 0.66666667 0.33333333 0.76454600 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge5 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
2.2649363874968553e-16,
2.448219336197822,
6.059553057648
],
[
2.2649363874968553e-16,
2.448219336197822,
1.8661349423520002
],
[
0,
0,
0
],
[
0,
0,
3.962844
],
[
2.1202200024492295,
1.224109668098911,
7.925688000000001
],
[
2.120... | [
[
4.240440004898458,
0,
1.2012188895447401e-15
],
[
-2.120220002449229,
3.672329004296733,
2.596520765076115e-16
],
[
0,
0,
7.925688
]
] | [
58,
58,
28,
32,
32,
32
] | [
1,
1,
1
] | -0.664457 | 0 | 0.054661 | 187 | 187 | [
"Ce",
"Ge",
"Ni"
] |
mp-182 | mp-182 | SrGa2 | # generated using pymatgen
data_SrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35688380
_cell_length_b 4.35688380
_cell_length_c 4.82402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999704
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa2
_chemical_formula_sum 'Sr1 Ga2'
_cell_volume 79.30342969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.33333300 0.66666700 0.50000000 1
Ga Ga2 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_SrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35688380
_cell_length_b 4.35688380
_cell_length_c 4.82402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa2
_chemical_formula_sum 'Sr1 Ga2'
_cell_volume 79.30342714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1784419974643274,
1.2577239986219406,
2.412011500000001
],
[
2.0883724398203137e-16,
2.515447997243882,
2.4120115000000006
]
] | [
[
4.356883994928654,
0,
1.2342047872904106e-15
],
[
-2.1784419974643265,
3.7731719958658227,
2.667821899963479e-16
],
[
0,
0,
4.824023
]
] | [
38,
31,
31
] | [
1,
1,
1
] | -0.500129 | 0 | 0 | 191 | 191 | [
"Sr",
"Ga"
] |
mp-1105510 | mp-1105510 | Mn2CrSbO6 | # generated using pymatgen
data_Mn2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30654247
_cell_length_b 5.45684504
_cell_length_c 7.68554612
_cell_angle_alpha 89.90213651
_cell_angle_beta 90.27289406
_cell_angle_gamma 89.98542280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CrSbO6
_chemical_formula_sum 'Mn4 Cr2 Sb2 O12'
_cell_volume 222.54734827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98794300 0.94756500 0.25229400 1
Mn Mn1 1 0.01202900 0.05239700 0.74772500 1
Mn Mn2 1 0.48815900 0.55203200 0.75201800 1
Mn Mn3 1 0.51186400 0.44797700 0.24799200 1
Cr Cr4 1 0.00004200 0.49995600 0.49997000 1
Cr Cr5 1 0.49995000 0.00000800 0.99997100 1
Sb Sb6 1 0.49999900 0.99998800 0.49999000 1
Sb Sb7 1 0.99997400 0.49999400 0.00000000 1
O O8 1 0.18994700 0.80852700 0.56144400 1
O O9 1 0.68953600 0.69065900 0.06131800 1
O O10 1 0.81007400 0.19145700 0.43857100 1
O O11 1 0.31045500 0.30939800 0.93869000 1
O O12 1 0.18711300 0.80546000 0.93353500 1
O O13 1 0.68675200 0.69440300 0.43349100 1
O O14 1 0.81284200 0.19454300 0.06646900 1
O O15 1 0.31330000 0.30558600 0.56653500 1
O O16 1 0.62011600 0.94307500 0.74835000 1
O O17 1 0.12052400 0.55687200 0.24825800 1
O O18 1 0.37987400 0.05695800 0.25163900 1
O O19 1 0.87950800 0.44314300 0.75173800 1
| # generated using pymatgen
data_Mn2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30654247
_cell_length_b 5.45684504
_cell_length_c 9.31871861
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.43852345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CrSbO6
_chemical_formula_sum 'Mn4 Cr2 Sb2 O12'
_cell_volume 222.54768066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26437650 0.94756500 0.25232350 1.0
Mn Mn1 1 0.73562350 0.05243500 0.74767650 1.0
Mn Mn2 1 0.26437650 0.55243500 0.75232350 1.0
Mn Mn3 1 0.73562350 0.44756500 0.24767650 1.0
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.37152250 0.80852700 0.56147350 1.0
O O9 1 0.37152250 0.69147300 0.06147350 1.0
O O10 1 0.62847750 0.19147300 0.43852650 1.0
O O11 1 0.62847750 0.30852700 0.93852650 1.0
O O12 1 0.74644750 0.80546000 0.93356450 1.0
O O13 1 0.74644750 0.69454000 0.43356450 1.0
O O14 1 0.25355250 0.19454000 0.06643550 1.0
O O15 1 0.25355250 0.30546000 0.56643550 1.0
O O16 1 0.12825950 0.94307500 0.74837950 1.0
O O17 1 0.12825950 0.55692500 0.24837950 1.0
O O18 1 0.87174050 0.05692500 0.25162050 1.0
O O19 1 0.87174050 0.44307500 0.75162050 1.0
| [
[
5.243859637473682,
5.1707076495775155,
1.9228792568493307
],
[
0.06390674662278614,
0.28592188263065127,
5.746859312938601
],
[
2.5911980016692806,
3.012348583170099,
5.772476296659374
],
[
2.71683908036225,
2.4445374203719923,
1.897192252281071
],
[... | [
[
5.306482280085261,
0,
-0.025274434807350747
],
[
0.0014327399591685507,
5.456836892010063,
0.00932050571404514
],
[
0,
0,
7.68554612
]
] | [
25,
25,
25,
25,
24,
24,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.078288 | 1.3894 | 0.02793 | 14 | 14 | [
"Cr",
"Mn",
"O",
"Sb"
] |
mp-1113554 | mp-1113554 | Cs2InAgBr6 | # generated using pymatgen
data_Cs2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93656368
_cell_length_b 7.93656368
_cell_length_c 7.93656368
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAgBr6
_chemical_formula_sum 'Cs2 In1 Ag1 Br6'
_cell_volume 353.49438392
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.75599500 0.24400500 0.24400500 1
Br Br5 1 0.24400500 0.24400500 0.75599500 1
Br Br6 1 0.24400500 0.75599500 0.75599500 1
Br Br7 1 0.24400500 0.75599500 0.24400500 1
Br Br8 1 0.75599500 0.24400500 0.75599500 1
Br Br9 1 0.75599500 0.75599500 0.24400500 1
| # generated using pymatgen
data_Cs2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22399599
_cell_length_b 11.22399599
_cell_length_c 11.22399599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAgBr6
_chemical_formula_sum 'Cs8 In4 Ag4 Br24'
_cell_volume 1413.97753376
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
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
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24400500 0.00000000 1.0
Br Br17 1 0.74400500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75599500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74400500 1.0
Br Br20 1 0.00000000 0.50000000 0.25599500 1.0
Br Br21 1 0.75599500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74400500 0.50000000 1.0
Br Br23 1 0.74400500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25599500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24400500 1.0
Br Br26 1 0.00000000 0.00000000 0.75599500 1.0
Br Br27 1 0.75599500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24400500 0.50000000 1.0
Br Br29 1 0.24400500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75599500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24400500 1.0
Br Br32 1 0.50000000 0.50000000 0.75599500 1.0
Br Br33 1 0.25599500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74400500 0.00000000 1.0
Br Br35 1 0.24400500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25599500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74400500 1.0
Br Br38 1 0.50000000 0.00000000 0.25599500 1.0
Br Br39 1 0.25599500 0.50000000 0.00000000 1.0
| [
[
2.2910885885443006,
1.620044277258795,
3.9682818399999995
],
[
6.87326576563291,
4.8601328317763794,
11.904845519999999
],
[
0,
0,
0
],
[
4.582177177088607,
3.240088554517587,
7.93656368
],
[
3.4091627306398067,
4.898981493545045,
5.90484... | [
[
6.873265765632911,
0,
3.968281839999999
],
[
2.291088588544302,
6.480177109035171,
3.9682818399999986
],
[
0,
0,
7.936563679999999
]
] | [
55,
55,
49,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.477185 | 0.2597 | 0 | 225 | 225 | [
"Ag",
"Br",
"Cs",
"In"
] |
mp-981382 | mp-981382 | MgHg5 | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45220365
_cell_length_b 6.45220365
_cell_length_c 6.45220335
_cell_angle_alpha 51.52691670
_cell_angle_beta 51.52691670
_cell_angle_gamma 51.52691135
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 152.05019796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.15775000 0.84225000 0.50000000 1
Hg Hg2 1 0.50000000 0.15775000 0.84225000 1
Hg Hg3 1 0.84225000 0.50000000 0.15775000 1
Hg Hg4 1 0.66191000 0.66191000 0.66191000 1
Hg Hg5 1 0.33809000 0.33809000 0.33809000 1
| # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60898821
_cell_length_b 5.60898821
_cell_length_c 16.74204669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg3 Hg15'
_cell_volume 456.15058346
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg2 1 0.33333333 0.66666667 0.66666667 1.0
Hg Hg3 1 0.32441667 0.33333333 0.83333333 1.0
Hg Hg4 1 0.66666667 0.99108333 0.83333333 1.0
Hg Hg5 1 0.00891667 0.67558333 0.83333333 1.0
Hg Hg6 1 0.66666667 0.33333333 0.99524333 1.0
Hg Hg7 1 0.66666667 0.33333333 0.67142333 1.0
Hg Hg8 1 0.99108333 0.66666667 0.16666667 1.0
Hg Hg9 1 0.33333333 0.32441667 0.16666667 1.0
Hg Hg10 1 0.67558333 0.00891667 0.16666667 1.0
Hg Hg11 1 0.33333333 0.66666667 0.32857667 1.0
Hg Hg12 1 0.33333333 0.66666667 0.00475667 1.0
Hg Hg13 1 0.65775000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.00000000 0.65775000 0.50000000 1.0
Hg Hg15 1 0.34225000 0.34225000 0.50000000 1.0
Hg Hg16 1 0.00000000 0.00000000 0.66191000 1.0
Hg Hg17 1 0.00000000 1.00000000 0.33809000 1.0
| [
[
0,
0,
0
],
[
4.560193555375909,
0.7359251838026195,
5.664086459177877
],
[
1.765559748592183,
2.3325679359829463,
4.829686166792998
],
[
4.157485373501493,
3.929210688163274,
6.498486751562756
],
[
4.625973675335929,
3.087900085012943,
3.... | [
[
5.051433583338725,
0,
2.437984784177878
],
[
1.9373922016409977,
4.665135871965892,
2.437984784177878
],
[
0,
0,
6.45220335
]
] | [
12,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.029474 | 0 | 0.042287 | 155 | 155 | [
"Mg",
"Hg"
] |
mp-632291 | mp-632291 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15596212
_cell_length_b 3.15596212
_cell_length_c 3.15596212
_cell_angle_alpha 115.22485747
_cell_angle_beta 115.22485747
_cell_angle_gamma 98.49113516
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H2
_cell_volume 23.55047005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.90896500 0.90896500 0.00000000 1
H H1 1 0.09103500 0.09103500 0.00000000 1
| # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38094200
_cell_length_b 3.38094200
_cell_length_c 4.12054001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H4
_cell_volume 47.10094029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.00000000 0.00000000 0.09103500 1.0
H H1 1 0.00000000 0.00000000 0.90896500 1.0
H H2 1 0.50000000 0.50000000 0.59103500 1.0
H H3 1 0.50000000 0.50000000 0.40896500 1.0
| [
[
1.304063535978287,
2.3757805030040497,
1.100101189443264
],
[
-0.15533163265349126,
0.23794005059707873,
0.24488088658663512
]
] | [
[
2.855016658127798,
0,
-1.3449820760724256
],
[
-1.7062847548030018,
2.6137205536011283,
-0.46599796789767545
],
[
0,
0,
3.15596212
]
] | [
1,
1
] | [
1,
1,
1
] | 0.001386 | 9.0012 | 0.001386 | 139 | 139 | [
"H"
] |
mp-1029776 | mp-1029776 | Li2GeN2 | # generated using pymatgen
data_Li2GeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68407100
_cell_length_b 5.54928800
_cell_length_c 5.60542128
_cell_angle_alpha 87.66272853
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GeN2
_chemical_formula_sum 'Li8 Ge4 N8'
_cell_volume 207.74239156
_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 0.59723700 0.09309600 0.31657700 1
Li Li1 1 0.09723700 0.40690400 0.68342300 1
Li Li2 1 0.40276300 0.90690400 0.68342300 1
Li Li3 1 0.90276300 0.59309600 0.31657700 1
Li Li4 1 0.83669400 0.27339800 0.05398000 1
Li Li5 1 0.33669400 0.22660200 0.94602000 1
Li Li6 1 0.16330600 0.72660200 0.94602000 1
Li Li7 1 0.66330600 0.77339800 0.05398000 1
Ge Ge8 1 0.63771000 0.42549900 0.65007100 1
Ge Ge9 1 0.13771000 0.07450100 0.34992900 1
Ge Ge10 1 0.36229000 0.57450100 0.34992900 1
Ge Ge11 1 0.86229000 0.92549900 0.65007100 1
N N12 1 0.14884700 0.39636600 0.22856200 1
N N13 1 0.64884700 0.10363400 0.77143800 1
N N14 1 0.85115300 0.60363400 0.77143800 1
N N15 1 0.35115300 0.89636600 0.22856200 1
N N16 1 0.62236300 0.45051100 0.30310000 1
N N17 1 0.12236300 0.04948900 0.69690000 1
N N18 1 0.37763700 0.54948900 0.69690000 1
N N19 1 0.87763700 0.95051100 0.30310000 1
| # generated using pymatgen
data_Li2GeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54928800
_cell_length_b 6.68407100
_cell_length_c 5.60542128
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.33727147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GeN2
_chemical_formula_sum 'Li8 Ge4 N8'
_cell_volume 207.74239172
_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 0.90690400 0.59723700 0.31657700 1.0
Li Li1 1 0.59309600 0.09723700 0.68342300 1.0
Li Li2 1 0.09309600 0.40276300 0.68342300 1.0
Li Li3 1 0.40690400 0.90276300 0.31657700 1.0
Li Li4 1 0.72660200 0.83669400 0.05398000 1.0
Li Li5 1 0.77339800 0.33669400 0.94602000 1.0
Li Li6 1 0.27339800 0.16330600 0.94602000 1.0
Li Li7 1 0.22660200 0.66330600 0.05398000 1.0
Ge Ge8 1 0.57450100 0.63771000 0.65007100 1.0
Ge Ge9 1 0.92549900 0.13771000 0.34992900 1.0
Ge Ge10 1 0.42549900 0.36229000 0.34992900 1.0
Ge Ge11 1 0.07450100 0.86229000 0.65007100 1.0
N N12 1 0.60363400 0.14884700 0.22856200 1.0
N N13 1 0.89636600 0.64884700 0.77143800 1.0
N N14 1 0.39636600 0.85115300 0.77143800 1.0
N N15 1 0.10363400 0.35115300 0.22856200 1.0
N N16 1 0.54948900 0.62236300 0.30310000 1.0
N N17 1 0.95051100 0.12236300 0.69690000 1.0
N N18 1 0.45051100 0.37763700 0.69690000 1.0
N N19 1 0.04948900 0.87763700 0.30310000 1.0
| [
[
4.960302298624477,
1.7730711667440793,
2.6920964881730005
],
[
3.1350307010453555,
3.8276868376089825,
6.034131988173001
],
[
0.36038670104535475,
3.8276868376089825,
3.9919745118270007
],
[
2.185658298624477,
1.7730711667440795,
0.6499390118270004
],
... | [
[
5.549288000000001,
0,
3.3979588933734093e-16
],
[
-0.22859900033016803,
5.600758004353062,
3.4323306142122295e-16
],
[
0,
0,
6.684071
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.568955 | 2.7095 | 0.002614 | 14 | 14 | [
"Li",
"Ge",
"N"
] |
mp-6468 | mp-6468 | BaNd2ZnO5 | # generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58512763
_cell_length_b 7.58512763
_cell_length_c 7.58512763
_cell_angle_alpha 126.54970164
_cell_angle_beta 126.54970164
_cell_angle_gamma 78.98653104
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2ZnO5
_chemical_formula_sum 'Ba2 Nd4 Zn2 O10'
_cell_volume 272.43568367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.00000000 1
Ba Ba1 1 0.75000000 0.75000000 0.00000000 1
Nd Nd2 1 0.32593000 0.17407000 0.50000000 1
Nd Nd3 1 0.17407000 0.67407000 0.84814000 1
Nd Nd4 1 0.82593000 0.32593000 0.15186000 1
Nd Nd5 1 0.67407000 0.82593000 0.50000000 1
Zn Zn6 1 0.75000000 0.25000000 0.50000000 1
Zn Zn7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.77491100 0.27491100 0.78911900 1
O O9 1 0.51420700 0.01420700 0.78911900 1
O O10 1 0.22508900 0.72508900 0.21088100 1
O O11 1 0.72508900 0.51420700 0.50000000 1
O O12 1 0.01420700 0.22508900 0.50000000 1
O O13 1 0.27491100 0.48579300 0.50000000 1
O O14 1 0.98579300 0.77491100 0.50000000 1
O O15 1 0.48579300 0.98579300 0.21088100 1
O O16 1 0.50000000 0.50000000 0.00000000 1
O O17 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82223200
_cell_length_b 6.82223200
_cell_length_c 11.70687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2ZnO5
_chemical_formula_sum 'Ba4 Nd8 Zn4 O20'
_cell_volume 544.87136755
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1.0
Nd Nd4 1 0.32593000 0.17407000 0.50000000 1.0
Nd Nd5 1 0.17407000 0.67407000 0.50000000 1.0
Nd Nd6 1 0.82593000 0.32593000 0.50000000 1.0
Nd Nd7 1 0.67407000 0.82593000 0.50000000 1.0
Nd Nd8 1 0.82593000 0.67407000 0.00000000 1.0
Nd Nd9 1 0.67407000 0.17407000 0.00000000 1.0
Nd Nd10 1 0.32593000 0.82593000 0.00000000 1.0
Nd Nd11 1 0.17407000 0.32593000 0.00000000 1.0
Zn Zn12 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn15 1 0.50000000 0.00000000 0.75000000 1.0
O O16 1 0.64455950 0.14455950 0.36964850 1.0
O O17 1 0.14455950 0.64455950 0.13035150 1.0
O O18 1 0.85544050 0.35544050 0.13035150 1.0
O O19 1 0.35544050 0.14455950 0.13035150 1.0
O O20 1 0.64455950 0.85544050 0.13035150 1.0
O O21 1 0.14455950 0.35544050 0.36964850 1.0
O O22 1 0.85544050 0.64455950 0.36964850 1.0
O O23 1 0.35544050 0.85544050 0.36964850 1.0
O O24 1 0.50000000 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.00000000 0.50000000 1.0
O O26 1 0.14455950 0.64455950 0.86964850 1.0
O O27 1 0.64455950 0.14455950 0.63035150 1.0
O O28 1 0.35544050 0.85544050 0.63035150 1.0
O O29 1 0.85544050 0.64455950 0.63035150 1.0
O O30 1 0.14455950 0.35544050 0.63035150 1.0
O O31 1 0.64455950 0.85544050 0.86964850 1.0
O O32 1 0.35544050 0.14455950 0.86964850 1.0
O O33 1 0.85544050 0.35544050 0.86964850 1.0
O O34 1 0.00000000 0.00000000 0.00000000 1.0
O O35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.137173266344155,
1.473596262885205,
2.258547126689977
],
[
3.411519799032465,
4.420788788655615,
-0.8094862499300679
],
[
0.7101816678662551,
4.868349445619109,
4.051182704644919
],
[
0.5572056122404175,
1.9211569198486989,
6.051110941640921
],
[
... | [
[
6.093440791240514,
0,
-3.0680333762970142
],
[
-1.544747725863894,
5.894385051540819,
-3.068033376943076
],
[
0,
0,
7.58512763
]
] | [
56,
56,
60,
60,
60,
60,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.139616 | 3.1388 | 0.012544 | 140 | 140 | [
"Ba",
"Nd",
"O",
"Zn"
] |
mp-365 | mp-365 | MgB4 | # generated using pymatgen
data_MgB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39731000
_cell_length_b 5.48792200
_cell_length_c 7.42380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgB4
_chemical_formula_sum 'Mg4 B16'
_cell_volume 179.15198638
_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 0.75000000 0.45449200 0.63778500 1
Mg Mg1 1 0.25000000 0.54550800 0.36221500 1
Mg Mg2 1 0.75000000 0.95449200 0.86221500 1
Mg Mg3 1 0.25000000 0.04550800 0.13778500 1
B B4 1 0.75000000 0.77768500 0.15363400 1
B B5 1 0.25000000 0.22231500 0.84636600 1
B B6 1 0.75000000 0.27768500 0.34636600 1
B B7 1 0.25000000 0.72231500 0.65363400 1
B B8 1 0.75000000 0.94682100 0.35294200 1
B B9 1 0.25000000 0.05317900 0.64705800 1
B B10 1 0.75000000 0.44682100 0.14705800 1
B B11 1 0.25000000 0.55317900 0.85294200 1
B B12 1 0.94195200 0.36770100 0.93683600 1
B B13 1 0.44195200 0.63229900 0.06316400 1
B B14 1 0.55804800 0.86770100 0.56316400 1
B B15 1 0.05804800 0.13229900 0.43683600 1
B B16 1 0.05804800 0.63229900 0.06316400 1
B B17 1 0.55804800 0.36770100 0.93683600 1
B B18 1 0.44195200 0.13229900 0.43683600 1
B B19 1 0.94195200 0.86770100 0.56316400 1
| # generated using pymatgen
data_MgB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39731000
_cell_length_b 5.48792200
_cell_length_c 7.42380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgB4
_chemical_formula_sum 'Mg4 B16'
_cell_volume 179.15198638
_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 0.75000000 0.95449200 0.13778500 1.0
Mg Mg1 1 0.25000000 0.04550800 0.86221500 1.0
Mg Mg2 1 0.75000000 0.45449200 0.36221500 1.0
Mg Mg3 1 0.25000000 0.54550800 0.63778500 1.0
B B4 1 0.75000000 0.27768500 0.65363400 1.0
B B5 1 0.25000000 0.72231500 0.34636600 1.0
B B6 1 0.75000000 0.77768500 0.84636600 1.0
B B7 1 0.25000000 0.22231500 0.15363400 1.0
B B8 1 0.75000000 0.44682100 0.85294200 1.0
B B9 1 0.25000000 0.55317900 0.14705800 1.0
B B10 1 0.75000000 0.94682100 0.64705800 1.0
B B11 1 0.25000000 0.05317900 0.35294200 1.0
B B12 1 0.55804800 0.86770100 0.43683600 1.0
B B13 1 0.05804800 0.13229900 0.56316400 1.0
B B14 1 0.94195200 0.36770100 0.06316400 1.0
B B15 1 0.44195200 0.63229900 0.93683600 1.0
B B16 1 0.44195200 0.13229900 0.56316400 1.0
B B17 1 0.94195200 0.86770100 0.43683600 1.0
B B18 1 0.05804800 0.63229900 0.93683600 1.0
B B19 1 0.55804800 0.36770100 0.06316400 1.0
| [
[
3.2979825,
2.4942166456240003,
4.734792109710001
],
[
1.0993274999999998,
2.993705354376,
2.6890138902900005
],
[
3.2979824999999994,
5.238177645624,
6.40091689029
],
[
1.0993275,
0.249744354376,
1.02288910971
],
[
3.2979824999999994,
4.26787... | [
[
4.39731,
0,
2.692575808179324e-16
],
[
-3.3603830556351706e-16,
5.487922,
3.3603830556351706e-16
],
[
0,
0,
7.423806
]
] | [
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.138833 | 0.365 | 0 | 62 | 62 | [
"Mg",
"B"
] |
mp-20803 | mp-20803 | USbAs | # generated using pymatgen
data_USbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13758900
_cell_length_b 4.13758900
_cell_length_c 8.37903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USbAs
_chemical_formula_sum 'U2 Sb2 As2'
_cell_volume 143.44611989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69740400 1
U U1 1 0.50000000 0.00000000 0.30259600 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.00000000 0.50000000 0.35556000 1
As As5 1 0.50000000 0.00000000 0.64444000 1
| # generated using pymatgen
data_USbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13758900
_cell_length_b 4.13758900
_cell_length_c 8.37903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USbAs
_chemical_formula_sum 'U2 Sb2 As2'
_cell_volume 143.44611989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69740400 1.0
U U1 1 0.50000000 0.00000000 0.30259600 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.50000000 0.35556000 1.0
As As5 1 0.50000000 0.00000000 0.64444000 1.0
| [
[
-1.2667712812593245e-16,
2.0687945,
5.843573919948001
],
[
2.0687945,
0,
2.535463080052
],
[
2.0687945,
2.0687945,
2.533542562518649e-16
],
[
0,
0,
0
],
[
-1.2667712812593245e-16,
2.0687945,
2.9792503957200003
],
[
2.0687945,
... | [
[
4.137589,
0,
2.533542562518649e-16
],
[
-2.533542562518649e-16,
4.137589,
2.533542562518649e-16
],
[
0,
0,
8.379037
]
] | [
92,
92,
51,
51,
33,
33
] | [
1,
1,
1
] | -0.570307 | 0 | 0 | 129 | 129 | [
"As",
"Sb",
"U"
] |
mp-1207932 | mp-1207932 | TmGa3Os | # generated using pymatgen
data_TmGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39771600
_cell_length_b 6.39771600
_cell_length_c 6.39771600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa3Os
_chemical_formula_sum 'Tm3 Ga9 Os3'
_cell_volume 261.86344223
_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 0.50000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.50000000 0.00000000 1
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.28642900 0.28642900 0.28642900 1
Ga Ga4 1 0.71357100 0.71357100 0.71357100 1
Ga Ga5 1 0.71357100 0.71357100 0.28642900 1
Ga Ga6 1 0.71357100 0.28642900 0.71357100 1
Ga Ga7 1 0.28642900 0.28642900 0.71357100 1
Ga Ga8 1 0.28642900 0.71357100 0.28642900 1
Ga Ga9 1 0.28642900 0.71357100 0.71357100 1
Ga Ga10 1 0.71357100 0.28642900 0.28642900 1
Ga Ga11 1 0.00000000 0.00000000 0.00000000 1
Os Os12 1 0.00000000 0.50000000 0.50000000 1
Os Os13 1 0.50000000 0.00000000 0.50000000 1
Os Os14 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_TmGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39771600
_cell_length_b 6.39771600
_cell_length_c 6.39771600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa3Os
_chemical_formula_sum 'Tm3 Ga9 Os3'
_cell_volume 261.86344223
_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 0.50000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.28642900 0.28642900 0.28642900 1.0
Ga Ga4 1 0.71357100 0.71357100 0.71357100 1.0
Ga Ga5 1 0.71357100 0.71357100 0.28642900 1.0
Ga Ga6 1 0.71357100 0.28642900 0.71357100 1.0
Ga Ga7 1 0.28642900 0.28642900 0.71357100 1.0
Ga Ga8 1 0.28642900 0.71357100 0.28642900 1.0
Ga Ga9 1 0.28642900 0.71357100 0.71357100 1.0
Ga Ga10 1 0.71357100 0.28642900 0.28642900 1.0
Ga Ga11 1 0.00000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.50000000 1.0
Os Os13 1 0.50000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.198858,
0,
1.958735605313452e-16
],
[
-1.958735605313452e-16,
3.198858,
1.958735605313452e-16
],
[
0,
0,
3.198858
],
[
1.8324913961639997,
1.832491396164,
1.8324913961640001
],
[
4.565224603836,
4.565224603836,
4.5652246038360005
],
... | [
[
6.397716,
0,
3.917471210626904e-16
],
[
-3.917471210626904e-16,
6.397716,
3.917471210626904e-16
],
[
0,
0,
6.397716
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76
] | [
1,
1,
1
] | -0.481379 | 0 | 0 | 221 | 221 | [
"Ga",
"Os",
"Tm"
] |
mp-1104611 | mp-1104611 | Gd3CI3 | # generated using pymatgen
data_Gd3CI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95161531
_cell_length_b 8.78355539
_cell_length_c 11.89346664
_cell_angle_alpha 92.21471852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3CI3
_chemical_formula_sum 'Gd6 C2 I6'
_cell_volume 412.50473011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.91803274 0.59992681 1
Gd Gd1 1 0.75000000 0.08196726 0.40007319 1
Gd Gd2 1 0.25000000 0.88508253 0.18040172 1
Gd Gd3 1 0.75000000 0.11491747 0.81959828 1
Gd Gd4 1 0.25000000 0.29713386 0.61665859 1
Gd Gd5 1 0.75000000 0.70286614 0.38334141 1
C C6 1 0.25000000 0.87984925 0.38336773 1
C C7 1 0.75000000 0.12015075 0.61663227 1
I I8 1 0.25000000 0.85444564 0.87653160 1
I I9 1 0.75000000 0.14555436 0.12346840 1
I I10 1 0.25000000 0.38057506 0.87566016 1
I I11 1 0.75000000 0.61942494 0.12433984 1
I I12 1 0.25000000 0.38309674 0.36453165 1
I I13 1 0.75000000 0.61690326 0.63546835 1
| # generated using pymatgen
data_Gd3CI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78355539
_cell_length_b 3.95161531
_cell_length_c 11.89346664
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.21471852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3CI3
_chemical_formula_sum 'Gd6 C2 I6'
_cell_volume 412.50473011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08196726 0.25000000 0.40007319 1.0
Gd Gd1 1 0.91803274 0.75000000 0.59992681 1.0
Gd Gd2 1 0.11491747 0.25000000 0.81959828 1.0
Gd Gd3 1 0.88508253 0.75000000 0.18040172 1.0
Gd Gd4 1 0.70286614 0.25000000 0.38334141 1.0
Gd Gd5 1 0.29713386 0.75000000 0.61665859 1.0
C C6 1 0.12015075 0.25000000 0.61663227 1.0
C C7 1 0.87984925 0.75000000 0.38336773 1.0
I I8 1 0.14555436 0.25000000 0.12346840 1.0
I I9 1 0.85444564 0.75000000 0.87653160 1.0
I I10 1 0.61942494 0.25000000 0.12433984 1.0
I I11 1 0.38057506 0.75000000 0.87566016 1.0
I I12 1 0.61690326 0.25000000 0.63546835 1.0
I I13 1 0.38309674 0.75000000 0.36453165 1.0
| [
[
0.9879038274999996,
8.057568097235059,
6.823596001309585
],
[
2.9637114825,
0.7194261712210518,
4.730434487571193
],
[
0.9879038274999996,
7.7683642929206345,
1.8451728312125568
],
[
2.9637114825,
1.008629975535477,
9.70885765766822
],
[
0.987903... | [
[
3.95161531,
0,
2.419666520426588e-16
],
[
-5.374358968499721e-16,
8.77699426845611,
-0.33943615111922265
],
[
0,
0,
11.89346664
]
] | [
64,
64,
64,
64,
64,
64,
6,
6,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.192037 | 0 | 0 | 11 | 11 | [
"C",
"Gd",
"I"
] |
mp-15065 | mp-15065 | Cu(IrS2)2 | # generated using pymatgen
data_Cu(IrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01464210
_cell_length_b 7.01464210
_cell_length_c 7.01464210
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(IrS2)2
_chemical_formula_sum 'Cu2 Ir4 S8'
_cell_volume 244.06278087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ir Ir2 1 0.62500000 0.62500000 0.62500000 1
Ir Ir3 1 0.62500000 0.62500000 0.12500000 1
Ir Ir4 1 0.12500000 0.62500000 0.62500000 1
Ir Ir5 1 0.62500000 0.12500000 0.62500000 1
S S6 1 0.38543300 0.38543300 0.84370200 1
S S7 1 0.38543300 0.38543300 0.38543300 1
S S8 1 0.86456700 0.86456700 0.86456700 1
S S9 1 0.86456700 0.86456700 0.40629800 1
S S10 1 0.38543300 0.84370200 0.38543300 1
S S11 1 0.84370200 0.38543300 0.38543300 1
S S12 1 0.40629800 0.86456700 0.86456700 1
S S13 1 0.86456700 0.40629800 0.86456700 1
| # generated using pymatgen
data_Cu(IrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92020199
_cell_length_b 9.92020199
_cell_length_c 9.92020199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(IrS2)2
_chemical_formula_sum 'Cu8 Ir16 S32'
_cell_volume 976.25112143
_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
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir8 1 0.12500000 0.12500000 0.12500000 1.0
Ir Ir9 1 0.12500000 0.87500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.62500000 0.87500000 1.0
Ir Ir11 1 0.37500000 0.37500000 0.12500000 1.0
Ir Ir12 1 0.12500000 0.62500000 0.62500000 1.0
Ir Ir13 1 0.12500000 0.37500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.12500000 0.37500000 1.0
Ir Ir15 1 0.37500000 0.87500000 0.62500000 1.0
Ir Ir16 1 0.62500000 0.12500000 0.62500000 1.0
Ir Ir17 1 0.62500000 0.87500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.62500000 0.37500000 1.0
Ir Ir19 1 0.87500000 0.37500000 0.62500000 1.0
Ir Ir20 1 0.62500000 0.62500000 0.12500000 1.0
Ir Ir21 1 0.62500000 0.37500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.12500000 0.87500000 1.0
Ir Ir23 1 0.87500000 0.87500000 0.12500000 1.0
S S24 1 0.38543267 0.61456733 0.11456733 1.0
S S25 1 0.38543267 0.38543267 0.88543267 1.0
S S26 1 0.36456733 0.36456733 0.36456733 1.0
S S27 1 0.36456733 0.13543267 0.13543267 1.0
S S28 1 0.11456733 0.11456733 0.88543267 1.0
S S29 1 0.11456733 0.88543267 0.11456733 1.0
S S30 1 0.13543267 0.36456733 0.13543267 1.0
S S31 1 0.13543267 0.13543267 0.36456733 1.0
S S32 1 0.38543267 0.11456733 0.61456733 1.0
S S33 1 0.38543267 0.88543267 0.38543267 1.0
S S34 1 0.36456733 0.86456733 0.86456733 1.0
S S35 1 0.36456733 0.63543267 0.63543267 1.0
S S36 1 0.11456733 0.61456733 0.38543267 1.0
S S37 1 0.11456733 0.38543267 0.61456733 1.0
S S38 1 0.13543267 0.86456733 0.63543267 1.0
S S39 1 0.13543267 0.63543267 0.86456733 1.0
S S40 1 0.88543267 0.61456733 0.61456733 1.0
S S41 1 0.88543267 0.38543267 0.38543267 1.0
S S42 1 0.86456733 0.36456733 0.86456733 1.0
S S43 1 0.86456733 0.13543267 0.63543267 1.0
S S44 1 0.61456733 0.11456733 0.38543267 1.0
S S45 1 0.61456733 0.88543267 0.61456733 1.0
S S46 1 0.63543267 0.36456733 0.63543267 1.0
S S47 1 0.63543267 0.13543267 0.86456733 1.0
S S48 1 0.88543267 0.11456733 0.11456733 1.0
S S49 1 0.88543267 0.88543267 0.88543267 1.0
S S50 1 0.86456733 0.86456733 0.36456733 1.0
S S51 1 0.86456733 0.63543267 0.13543267 1.0
S S52 1 0.61456733 0.61456733 0.88543267 1.0
S S53 1 0.61456733 0.38543267 0.11456733 1.0
S S54 1 0.63543267 0.86456733 0.13543267 1.0
S S55 1 0.63543267 0.63543267 0.36456733 1.0
| [
[
0,
0,
0
],
[
6.074858257055823,
4.295573468311262,
10.521963149999998
],
[
6.074858257055822,
2.1477867341556314,
7.014642099999998
],
[
4.049905504703882,
5.011502379696473,
7.014642099999998
],
[
3.037429128527911,
2.1477867341556323,
8... | [
[
6.074858257055823,
0,
3.507321049999999
],
[
2.0249527523519424,
5.7274312910816825,
3.5073210499999985
],
[
0,
0,
7.0146421
]
] | [
29,
29,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.661674 | 0 | 0 | 227 | 227 | [
"Cu",
"Ir",
"S"
] |
mp-1114413 | mp-1114413 | KRb2TlBr6 | # generated using pymatgen
data_KRb2TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36453441
_cell_length_b 8.36453441
_cell_length_c 8.36453441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2TlBr6
_chemical_formula_sum 'K1 Rb2 Tl1 Br6'
_cell_volume 413.81889611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76524000 0.23476000 0.23476000 1
Br Br5 1 0.23476000 0.23476000 0.76524000 1
Br Br6 1 0.23476000 0.76524000 0.76524000 1
Br Br7 1 0.23476000 0.76524000 0.23476000 1
Br Br8 1 0.76524000 0.23476000 0.76524000 1
Br Br9 1 0.76524000 0.76524000 0.23476000 1
| # generated using pymatgen
data_KRb2TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.82923801
_cell_length_b 11.82923801
_cell_length_c 11.82923801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2TlBr6
_chemical_formula_sum 'K4 Rb8 Tl4 Br24'
_cell_volume 1655.27558675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23476000 0.00000000 1.0
Br Br17 1 0.73476000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76524000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73476000 1.0
Br Br20 1 0.00000000 0.50000000 0.26524000 1.0
Br Br21 1 0.76524000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73476000 0.50000000 1.0
Br Br23 1 0.73476000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26524000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23476000 1.0
Br Br26 1 0.00000000 0.00000000 0.76524000 1.0
Br Br27 1 0.76524000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23476000 0.50000000 1.0
Br Br29 1 0.23476000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76524000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23476000 1.0
Br Br32 1 0.50000000 0.50000000 0.76524000 1.0
Br Br33 1 0.26524000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73476000 0.00000000 1.0
Br Br35 1 0.23476000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26524000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73476000 1.0
Br Br38 1 0.50000000 0.00000000 0.26524000 1.0
Br Br39 1 0.26524000 0.50000000 0.00000000 1.0
| [
[
4.829266193259387,
3.4148068734086574,
8.364534409999997
],
[
2.414633096629694,
1.7074034367043303,
4.182267204999999
],
[
7.243899289889081,
5.122210310112986,
12.546801614999998
],
[
0,
0,
0
],
[
3.5483516281592657,
5.226293623614483,
... | [
[
7.2438992898890815,
0,
4.182267204999999
],
[
2.4146330966296925,
6.829613746817315,
4.182267204999999
],
[
0,
0,
8.36453441
]
] | [
19,
37,
37,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.549372 | 1.4021 | 0.050483 | 225 | 225 | [
"Br",
"K",
"Rb",
"Tl"
] |
mp-18894 | mp-18894 | CaCo(SiO3)2 | # generated using pymatgen
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32036314
_cell_length_b 6.71329616
_cell_length_c 6.71329658
_cell_angle_alpha 84.62683970
_cell_angle_beta 78.39627441
_cell_angle_gamma 78.39626799
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCo(SiO3)2
_chemical_formula_sum 'Ca2 Co2 Si4 O12'
_cell_volume 229.72528330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.29655500 0.70344500 1
Ca Ca1 1 0.25000100 0.70343900 0.29656100 1
Co Co2 1 0.25000000 0.09384500 0.90615600 1
Co Co3 1 0.74999900 0.90615800 0.09384100 1
Si Si4 1 0.26887100 0.19461400 0.37958300 1
Si Si5 1 0.23112900 0.62041600 0.80538600 1
Si Si6 1 0.76886800 0.37958300 0.19461600 1
Si Si7 1 0.73113200 0.80538400 0.62041800 1
O O8 1 0.50454300 0.33153900 0.36841700 1
O O9 1 0.99545600 0.63158300 0.66846100 1
O O10 1 0.49546000 0.66845700 0.63158100 1
O O11 1 0.00454000 0.36841900 0.33154200 1
O O12 1 0.17686900 0.11380900 0.61053800 1
O O13 1 0.32313100 0.38946200 0.88619100 1
O O14 1 0.82313300 0.88619100 0.38946300 1
O O15 1 0.67686700 0.61053700 0.11380900 1
O O16 1 0.85364700 0.20608200 0.02845100 1
O O17 1 0.64635400 0.97154800 0.79391700 1
O O18 1 0.35365200 0.02845500 0.20607800 1
O O19 1 0.14634800 0.79392200 0.97154600 1
| # generated using pymatgen
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92860874
_cell_length_b 9.03859066
_cell_length_c 5.32036314
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.78370739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCo(SiO3)2
_chemical_formula_sum 'Ca4 Co4 Si8 O24'
_cell_volume 459.45056705
_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 0.70344500 0.75000000 1.0
Ca Ca1 1 0.00000000 0.29655500 0.25000000 1.0
Ca Ca2 1 0.50000000 0.20344500 0.75000000 1.0
Ca Ca3 1 0.50000000 0.79655500 0.25000000 1.0
Co Co4 1 0.00000000 0.90615550 0.25000000 1.0
Co Co5 1 0.00000000 0.09384450 0.75000000 1.0
Co Co6 1 0.50000000 0.40615550 0.25000000 1.0
Co Co7 1 0.50000000 0.59384450 0.75000000 1.0
Si Si8 1 0.21290150 0.59248450 0.26887100 1.0
Si Si9 1 0.78709850 0.59248450 0.23112900 1.0
Si Si10 1 0.21290150 0.40751550 0.76887100 1.0
Si Si11 1 0.78709850 0.40751550 0.73112900 1.0
Si Si12 1 0.71290150 0.09248450 0.26887100 1.0
Si Si13 1 0.28709850 0.09248450 0.23112900 1.0
Si Si14 1 0.71290150 0.90751550 0.76887100 1.0
Si Si15 1 0.28709850 0.90751550 0.73112900 1.0
O O16 1 0.15002200 0.51843900 0.50454300 1.0
O O17 1 0.84997800 0.51843900 0.99545700 1.0
O O18 1 0.84997800 0.48156100 0.49545700 1.0
O O19 1 0.15002200 0.48156100 0.00454300 1.0
O O20 1 0.13782650 0.74836450 0.17686900 1.0
O O21 1 0.86217350 0.74836450 0.32313100 1.0
O O22 1 0.86217350 0.25163550 0.82313100 1.0
O O23 1 0.13782650 0.25163550 0.67686900 1.0
O O24 1 0.38273350 0.41118450 0.85364700 1.0
O O25 1 0.61726650 0.41118450 0.64635300 1.0
O O26 1 0.38273350 0.58881550 0.35364700 1.0
O O27 1 0.61726650 0.58881550 0.14635300 1.0
O O28 1 0.65002200 0.01843900 0.50454300 1.0
O O29 1 0.34997800 0.01843900 0.99545700 1.0
O O30 1 0.34997800 0.98156100 0.49545700 1.0
O O31 1 0.65002200 0.98156100 0.00454300 1.0
O O32 1 0.63782650 0.24836450 0.17686900 1.0
O O33 1 0.36217350 0.24836450 0.32313100 1.0
O O34 1 0.36217350 0.75163550 0.82313100 1.0
O O35 1 0.63782650 0.75163550 0.67686900 1.0
O O36 1 0.88273350 0.91118450 0.85364700 1.0
O O37 1 0.11726650 0.91118450 0.64635300 1.0
O O38 1 0.88273350 0.08881550 0.35364700 1.0
O O39 1 0.11726650 0.08881550 0.14635300 1.0
| [
[
4.279239340991578,
1.947174759448522,
5.711472883021155
],
[
2.181797214174636,
4.618767734861017,
2.7006537988545563
],
[
1.4201577224322413,
0.6161845704859016,
6.409825877797899
],
[
5.040879654192287,
5.949817017660649,
2.002243901930444
],
[
... | [
[
5.211626476841185,
0,
1.0701464420155757
],
[
1.2494123631727312,
6.56598189020088,
0.6286460818107046
],
[
0,
0,
6.71329658
]
] | [
20,
20,
27,
27,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.952109 | 1.1736 | 0.009723 | 15 | 15 | [
"Ca",
"Co",
"O",
"Si"
] |
mp-756844 | mp-756844 | Li3Mn4SnO8 | # generated using pymatgen
data_Li3Mn4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15804908
_cell_length_b 6.15600879
_cell_length_c 6.26501021
_cell_angle_alpha 119.80343574
_cell_angle_beta 119.82571726
_cell_angle_gamma 61.40149960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4SnO8
_chemical_formula_sum 'Li3 Mn4 Sn1 O8'
_cell_volume 170.12835104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00024800 0.00013600 0.50026900 1
Li Li1 1 0.00004200 0.50026500 0.00028500 1
Li Li2 1 0.50016300 0.00015400 0.00019100 1
Mn Mn3 1 0.99965700 0.49981500 0.49981200 1
Mn Mn4 1 0.50014600 0.99943000 0.49984900 1
Mn Mn5 1 0.49993900 0.49960500 0.49968500 1
Mn Mn6 1 0.00011600 0.99994100 0.99958100 1
Sn Sn7 1 0.49988900 0.50009500 0.99988400 1
O O8 1 0.25753500 0.25824300 0.74616400 1
O O9 1 0.74237500 0.74185100 0.25379600 1
O O10 1 0.75041900 0.74903000 0.73426000 1
O O11 1 0.24960900 0.25093400 0.26616700 1
O O12 1 0.25340800 0.73259700 0.23247700 1
O O13 1 0.73236800 0.25322700 0.23226500 1
O O14 1 0.26745700 0.74702200 0.76759800 1
O O15 1 0.74663100 0.26765500 0.76771700 1
| # generated using pymatgen
data_Li3Mn4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58818841
_cell_length_b 6.28699384
_cell_length_c 6.26501021
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.32665366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4SnO8
_chemical_formula_sum 'Li6 Mn8 Sn2 O16'
_cell_volume 340.25674527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.50000000 1.0
Li Li2 1 0.25000000 0.75000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.74210300 0.00000000 0.75372000 1.0
O O17 1 0.75789700 0.50000000 0.24628000 1.0
O O18 1 0.75026750 0.50000000 0.76562400 1.0
O O19 1 0.74973250 0.00000000 0.23437600 1.0
O O20 1 0.00698950 0.26041350 0.26740700 1.0
O O21 1 0.00698950 0.73958650 0.26740700 1.0
O O22 1 0.49301050 0.76041350 0.73259300 1.0
O O23 1 0.49301050 0.23958650 0.73259300 1.0
O O24 1 0.24210300 0.50000000 0.75372000 1.0
O O25 1 0.25789700 0.00000000 0.24628000 1.0
O O26 1 0.25026750 0.00000000 0.76562400 1.0
O O27 1 0.24973250 0.50000000 0.23437600 1.0
O O28 1 0.50698950 0.76041350 0.26740700 1.0
O O29 1 0.50698950 0.23958650 0.26740700 1.0
O O30 1 0.99301050 0.26041350 0.73259300 1.0
O O31 1 0.99301050 0.73958650 0.73259300 1.0
| [
[
-1.5137276441693204,
2.2193807956120652,
1.6120674628435454
],
[
3.0778030462067654,
0.0010785737665689285,
-0.08113431445377046
],
[
-1.513638078482718,
2.219411865638263,
-1.5027288806876413
],
[
1.560799426680058,
2.219975564684988,
1.5267356398926946... | [
[
6.1538166645088195,
0,
-0.16427014996889427
],
[
-3.029001908391235,
4.4385751710669465,
-3.0076180544475934
],
[
0,
0,
6.228573009294762
]
] | [
3,
3,
3,
25,
25,
25,
25,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.082348 | 0 | 0.034077 | 12 | 12 | [
"Li",
"Mn",
"O",
"Sn"
] |
mp-975929 | mp-975929 | Li3Ca | # generated using pymatgen
data_Li3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29519317
_cell_length_b 5.29519317
_cell_length_c 5.29519317
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ca
_chemical_formula_sum 'Li3 Ca1'
_cell_volume 104.98576726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48853400
_cell_length_b 7.48853400
_cell_length_c 7.48853400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ca
_chemical_formula_sum 'Li12 Ca4'
_cell_volume 419.94306844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.75000000 0.75000000 0.25000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.75000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
Li Li8 1 0.50000000 0.00000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.25000000 1.0
Li Li10 1 0.25000000 0.75000000 0.75000000 1.0
Li Li11 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca12 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca13 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca14 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.528590601055284,
1.0808767796642123,
2.6475965850000005
],
[
4.585771803165851,
3.2426303389926354,
7.942789755000001
],
[
0,
0,
0
],
[
3.0571812021105678,
2.1617535593284236,
5.29519317
]
] | [
[
4.585771803165851,
0,
2.6475965850000005
],
[
1.5285906010552839,
4.323507118656847,
2.6475965850000005
],
[
0,
0,
5.29519317
]
] | [
3,
3,
3,
20
] | [
1,
1,
1
] | 0.048698 | 0 | 0.057408 | 225 | 225 | [
"Ca",
"Li"
] |
mp-26348 | mp-26348 | Li2Mo(PO4)2 | # generated using pymatgen
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91325472
_cell_length_b 4.91325472
_cell_length_c 6.52412673
_cell_angle_alpha 88.49663208
_cell_angle_beta 88.49663208
_cell_angle_gamma 68.07940373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mo(PO4)2
_chemical_formula_sum 'Li2 Mo1 P2 O8'
_cell_volume 146.03323871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82719900 0.82719900 0.71175500 1
Li Li1 1 0.49582900 0.49582900 0.48672100 1
Mo Mo2 1 0.49647400 0.49647400 0.00559500 1
P P3 1 0.85130100 0.85130100 0.23927400 1
P P4 1 0.15428700 0.15428700 0.76245700 1
O O5 1 0.74815900 0.74815900 0.43508000 1
O O6 1 0.25507600 0.25507600 0.96345700 1
O O7 1 0.26328000 0.26328000 0.57491700 1
O O8 1 0.19428700 0.73018500 0.22441300 1
O O9 1 0.80755600 0.26197400 0.77432600 1
O O10 1 0.73018500 0.19428700 0.22441300 1
O O11 1 0.26197400 0.80755600 0.77432600 1
O O12 1 0.74322800 0.74322800 0.03988600 1
| # generated using pymatgen
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14273600
_cell_length_b 5.50055800
_cell_length_c 6.52412673
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.81433279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mo(PO4)2
_chemical_formula_sum 'Li4 Mo2 P4 O16'
_cell_volume 292.06647709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17280100 0.00000000 0.71175500 1.0
Li Li1 1 0.50417100 0.00000000 0.48672100 1.0
Li Li2 1 0.67280100 0.50000000 0.71175500 1.0
Li Li3 1 0.00417100 0.50000000 0.48672100 1.0
Mo Mo4 1 0.50352600 0.00000000 0.00559500 1.0
Mo Mo5 1 0.00352600 0.50000000 0.00559500 1.0
P P6 1 0.14869900 0.00000000 0.23927400 1.0
P P7 1 0.84571300 0.00000000 0.76245700 1.0
P P8 1 0.64869900 0.50000000 0.23927400 1.0
P P9 1 0.34571300 0.50000000 0.76245700 1.0
O O10 1 0.25184100 0.00000000 0.43508000 1.0
O O11 1 0.74492400 0.00000000 0.96345700 1.0
O O12 1 0.73672000 0.00000000 0.57491700 1.0
O O13 1 0.53776400 0.26794900 0.22441300 1.0
O O14 1 0.46523500 0.72720900 0.77432600 1.0
O O15 1 0.53776400 0.73205100 0.22441300 1.0
O O16 1 0.46523500 0.27279100 0.77432600 1.0
O O17 1 0.25677200 0.00000000 0.03988600 1.0
O O18 1 0.75184100 0.50000000 0.43508000 1.0
O O19 1 0.24492400 0.50000000 0.96345700 1.0
O O20 1 0.23672000 0.50000000 0.57491700 1.0
O O21 1 0.03776400 0.76794900 0.22441300 1.0
O O22 1 0.96523500 0.22720900 0.77432600 1.0
O O23 1 0.03776400 0.23205100 0.22441300 1.0
O O24 1 0.96523500 0.77279100 0.77432600 1.0
O O25 1 0.75677200 0.50000000 0.03988600 1.0
| [
[
1.165203132226255,
0.7875095262503745,
1.9250959481991738
],
[
3.399642527402291,
2.2976687945045313,
3.478675273468197
],
[
3.3952932700468015,
2.2947293228323105,
6.617435986053372
],
[
1.0026825108588029,
0.6776689894381662,
5.001408242851779
],
[... | [
[
4.911563501735323,
0,
0.1289027231043899
],
[
1.8314711579382628,
4.5573204220483365,
0.12890272310438994
],
[
0,
0,
6.52412673
]
] | [
3,
3,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.526257 | 1.5197 | 0.056897 | 8 | 8 | [
"Li",
"Mo",
"O",
"P"
] |
mp-865909 | mp-865909 | Yb2HgGe | # generated using pymatgen
data_Yb2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17865915
_cell_length_b 5.17865915
_cell_length_c 5.17865915
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgGe
_chemical_formula_sum 'Yb2 Hg1 Ge1'
_cell_volume 98.20576516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Yb2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32373000
_cell_length_b 7.32373000
_cell_length_c 7.32373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgGe
_chemical_formula_sum 'Yb8 Hg4 Ge4'
_cell_volume 392.82306141
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.484850381440729,
3.1712681173238124,
7.767988724999999
],
[
1.4949501271469092,
1.05708937244127,
2.589329574999999
],
[
0,
0,
0
],
[
2.989900254293819,
2.1141787448825418,
5.17865915
]
] | [
[
4.484850381440728,
0,
2.5893295749999994
],
[
1.4949501271469103,
4.2283574897650835,
2.5893295749999994
],
[
0,
0,
5.17865915
]
] | [
70,
70,
80,
32
] | [
1,
1,
1
] | -0.694153 | 0.0021 | 0 | 225 | 225 | [
"Yb",
"Hg",
"Ge"
] |
mp-643697 | mp-643697 | Rb3MnH5 | # generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28279101
_cell_length_b 8.28279101
_cell_length_c 8.28279101
_cell_angle_alpha 122.18919022
_cell_angle_beta 122.18919022
_cell_angle_gamma 86.24827125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MnH5
_chemical_formula_sum 'Rb6 Mn2 H10'
_cell_volume 387.60428103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Rb Rb1 1 0.75000000 0.75000000 0.00000000 1
Rb Rb2 1 0.18648300 0.68648300 0.87296500 1
Rb Rb3 1 0.81351700 0.31351700 0.12703500 1
Rb Rb4 1 0.68648300 0.81351700 0.50000000 1
Rb Rb5 1 0.31351700 0.18648300 0.50000000 1
Mn Mn6 1 0.25000000 0.75000000 0.50000000 1
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.46140900 0.96140900 0.74898300 1
H H9 1 0.21242600 0.71242600 0.25101700 1
H H10 1 0.96140900 0.21242600 0.50000000 1
H H11 1 0.71242600 0.46140900 0.50000000 1
H H12 1 0.53859100 0.03859100 0.25101700 1
H H13 1 0.78757400 0.28757400 0.74898300 1
H H14 1 0.03859100 0.78757400 0.50000000 1
H H15 1 0.28757400 0.53859100 0.50000000 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00722200
_cell_length_b 8.00722200
_cell_length_c 12.09079400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MnH5
_chemical_formula_sum 'Rb12 Mn4 H20'
_cell_volume 775.20856114
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.25000000 1.0
Rb Rb2 1 0.18648250 0.68648250 0.50000000 1.0
Rb Rb3 1 0.31351750 0.81351750 0.00000000 1.0
Rb Rb4 1 0.68648250 0.81351750 0.50000000 1.0
Rb Rb5 1 0.31351750 0.18648250 0.50000000 1.0
Rb Rb6 1 0.50000000 0.50000000 0.75000000 1.0
Rb Rb7 1 0.00000000 0.00000000 0.75000000 1.0
Rb Rb8 1 0.68648250 0.18648250 0.00000000 1.0
Rb Rb9 1 0.81351750 0.31351750 0.50000000 1.0
Rb Rb10 1 0.18648250 0.31351750 0.00000000 1.0
Rb Rb11 1 0.81351750 0.68648250 0.00000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn13 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn14 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn15 1 0.00000000 0.50000000 0.75000000 1.0
H H16 1 0.12449150 0.62449150 0.16308250 1.0
H H17 1 0.87550850 0.37550850 0.16308250 1.0
H H18 1 0.62449150 0.87550850 0.16308250 1.0
H H19 1 0.37550850 0.12449150 0.16308250 1.0
H H20 1 0.37550850 0.87550850 0.33691750 1.0
H H21 1 0.62449150 0.12449150 0.33691750 1.0
H H22 1 0.87550850 0.62449150 0.33691750 1.0
H H23 1 0.12449150 0.37550850 0.33691750 1.0
H H24 1 0.50000000 0.50000000 0.50000000 1.0
H H25 1 0.00000000 0.00000000 0.50000000 1.0
H H26 1 0.62449150 0.12449150 0.66308250 1.0
H H27 1 0.37550850 0.87550850 0.66308250 1.0
H H28 1 0.12449150 0.37550850 0.66308250 1.0
H H29 1 0.87550850 0.62449150 0.66308250 1.0
H H30 1 0.87550850 0.37550850 0.83691750 1.0
H H31 1 0.12449150 0.62449150 0.83691750 1.0
H H32 1 0.37550850 0.12449150 0.83691750 1.0
H H33 1 0.62449150 0.87550850 0.83691750 1.0
H H34 1 0.00000000 0.00000000 0.00000000 1.0
H H35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.218153978064625,
1.6689912708272974,
2.206190209250037
],
[
3.6544619341938764,
5.006973812481893,
-1.6642203822498898
],
[
0.6371788918781573,
2.093035220988931,
-1.9352008833641425
],
[
4.235437020380345,
4.58292986232026,
2.4771707103642893
],
[... | [
[
7.009673741105234,
0,
-3.870410591542454
],
[
-2.137057828846733,
6.675965083309192,
-3.8704105914573983
],
[
0,
0,
8.28279101
]
] | [
37,
37,
37,
37,
37,
37,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.165197 | 0 | 0 | 140 | 140 | [
"H",
"Mn",
"Rb"
] |
mp-1104899 | mp-1104899 | SmFe12 | # generated using pymatgen
data_SmFe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66286800
_cell_length_b 6.45579046
_cell_length_c 6.45579046
_cell_angle_alpha 82.50608123
_cell_angle_beta 68.82987293
_cell_angle_gamma 68.82987293
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe12
_chemical_formula_sum 'Sm1 Fe12'
_cell_volume 168.99001144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.00000000 0.35877800 0.64122200 1
Fe Fe6 1 0.00000000 0.64122200 0.35877800 1
Fe Fe7 1 0.64122200 0.35877800 0.35877800 1
Fe Fe8 1 0.35877800 0.64122200 0.64122200 1
Fe Fe9 1 0.50000000 0.76815400 0.23184600 1
Fe Fe10 1 0.50000000 0.23184600 0.76815400 1
Fe Fe11 1 0.73184600 0.76815400 0.76815400 1
Fe Fe12 1 0.26815400 0.23184600 0.23184600 1
| # generated using pymatgen
data_SmFe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51371200
_cell_length_b 8.51371200
_cell_length_c 4.66286800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe12
_chemical_formula_sum 'Sm2 Fe24'
_cell_volume 337.98002253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.64122200 0.00000000 0.00000000 1.0
Fe Fe7 1 0.35877800 0.00000000 0.00000000 1.0
Fe Fe8 1 0.50000000 0.14122200 0.50000000 1.0
Fe Fe9 1 0.50000000 0.85877800 0.50000000 1.0
Fe Fe10 1 0.23184600 0.00000000 0.50000000 1.0
Fe Fe11 1 0.76815400 0.00000000 0.50000000 1.0
Fe Fe12 1 0.50000000 0.73184600 0.00000000 1.0
Fe Fe13 1 0.50000000 0.26815400 0.00000000 1.0
Fe Fe14 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe15 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.14122200 0.50000000 0.50000000 1.0
Fe Fe19 1 0.85877800 0.50000000 0.50000000 1.0
Fe Fe20 1 0.00000000 0.64122200 0.00000000 1.0
Fe Fe21 1 0.00000000 0.35877800 0.00000000 1.0
Fe Fe22 1 0.73184600 0.50000000 0.00000000 1.0
Fe Fe23 1 0.26815400 0.50000000 0.00000000 1.0
Fe Fe24 1 0.00000000 0.23184600 0.50000000 1.0
Fe Fe25 1 0.00000000 0.76815400 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1740906918019594,
0,
4.069865633682107
],
[
0,
0,
3.2278952302972397
],
[
3.2611360372845795,
3.0100517425332103,
1.2629556050180248
],
[
5.435226729086539,
3.0100517425332103,
8.560716468997372
],
[
2.9541066014887... | [
[
4.348181383603919,
0,
1.683940806769735
],
[
2.1740906909652407,
6.020103485066421,
0.8419704032663144
],
[
0,
0,
6.455790460594479
]
] | [
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.023709 | 0 | 0.023709 | 139 | 139 | [
"Fe",
"Sm"
] |
mp-23637 | mp-23637 | VBiPbO5 | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28330629
_cell_length_b 7.28330629
_cell_length_c 7.28370913
_cell_angle_alpha 70.30083018
_cell_angle_beta 70.30083018
_cell_angle_gamma 45.69303607
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiPbO5
_chemical_formula_sum 'V2 Bi2 Pb2 O10'
_cell_volume 257.33308740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83430600 0.83430600 0.64797100 1
V V1 1 0.16569400 0.16569400 0.35202900 1
Bi Bi2 1 0.48708200 0.48708200 0.25030700 1
Bi Bi3 1 0.51291800 0.51291800 0.74969300 1
Pb Pb4 1 0.84232400 0.84232400 0.11247600 1
Pb Pb5 1 0.15767600 0.15767600 0.88752400 1
O O6 1 0.73687100 0.26312900 0.00000000 1
O O7 1 0.26312900 0.73687100 0.00000000 1
O O8 1 0.30442800 0.30442800 0.28586000 1
O O9 1 0.69557200 0.69557200 0.71414000 1
O O10 1 0.38377700 0.88506400 0.24062500 1
O O11 1 0.11493600 0.61622300 0.75937500 1
O O12 1 0.10017600 0.10017600 0.60675800 1
O O13 1 0.89982400 0.89982400 0.39324200 1
O O14 1 0.88506400 0.38377700 0.24062500 1
O O15 1 0.61622300 0.11493600 0.75937500 1
| # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.42383599
_cell_length_b 5.65569000
_cell_length_c 7.28370913
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.45543992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiPbO5
_chemical_formula_sum 'V4 Bi4 Pb4 O20'
_cell_volume 514.66617409
_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
V V0 1 0.16569400 0.00000000 0.64797100 1.0
V V1 1 0.33430600 0.50000000 0.35202900 1.0
V V2 1 0.66569400 0.50000000 0.64797100 1.0
V V3 1 0.83430600 0.00000000 0.35202900 1.0
Bi Bi4 1 0.01291800 0.50000000 0.25030700 1.0
Bi Bi5 1 0.48708200 0.00000000 0.74969300 1.0
Bi Bi6 1 0.51291800 0.00000000 0.25030700 1.0
Bi Bi7 1 0.98708200 0.50000000 0.74969300 1.0
Pb Pb8 1 0.15767600 0.00000000 0.11247600 1.0
Pb Pb9 1 0.34232400 0.50000000 0.88752400 1.0
Pb Pb10 1 0.65767600 0.50000000 0.11247600 1.0
Pb Pb11 1 0.84232400 0.00000000 0.88752400 1.0
O O12 1 0.00000000 0.26312900 0.00000000 1.0
O O13 1 0.00000000 0.73687100 0.00000000 1.0
O O14 1 0.19557200 0.50000000 0.28586000 1.0
O O15 1 0.30442800 0.00000000 0.71414000 1.0
O O16 1 0.36557950 0.25064350 0.24062500 1.0
O O17 1 0.13442050 0.75064350 0.75937500 1.0
O O18 1 0.39982400 0.50000000 0.60675800 1.0
O O19 1 0.10017600 0.00000000 0.39324200 1.0
O O20 1 0.36557950 0.74935650 0.24062500 1.0
O O21 1 0.13442050 0.24935650 0.75937500 1.0
O O22 1 0.50000000 0.76312900 0.00000000 1.0
O O23 1 0.50000000 0.23687100 0.00000000 1.0
O O24 1 0.69557200 0.00000000 0.28586000 1.0
O O25 1 0.80442800 0.50000000 0.71414000 1.0
O O26 1 0.86557950 0.75064350 0.24062500 1.0
O O27 1 0.63442050 0.25064350 0.75937500 1.0
O O28 1 0.89982400 0.00000000 0.60675800 1.0
O O29 1 0.60017600 0.50000000 0.39324200 1.0
O O30 1 0.86557950 0.24935650 0.24062500 1.0
O O31 1 0.63442050 0.74935650 0.75937500 1.0
| [
[
4.4405679904216563e-16,
2.0701137840524555,
3.9060519949659303
],
[
2.82784499807647,
4.176683879268049,
0.922588473195682
],
[
2.8278449980764706,
0.16139226442954838,
1.7597342272556533
],
[
-4.3392185312928994e-16,
6.085405398890956,
3.068906240905958... | [
[
5.655689996152941,
0,
3.463111325379203e-16
],
[
-2.827844998076471,
6.246797663320505,
-2.4550686618383875
],
[
0,
0,
7.28370913
]
] | [
23,
23,
83,
83,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.006077 | 2.6264 | 0.017442 | 12 | 12 | [
"Bi",
"O",
"Pb",
"V"
] |
mp-1079273 | mp-1079273 | La3Sn7 | # generated using pymatgen
data_La3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29850246
_cell_length_b 13.29850246
_cell_length_c 4.73260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.94270127
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn7
_chemical_formula_sum 'La3 Sn7'
_cell_volume 287.04430389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18492100 0.81507900 0.00000000 1
La La1 1 0.81507900 0.18492100 0.00000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.28823600 0.71176400 0.50000000 1
Sn Sn4 1 0.71176400 0.28823600 0.50000000 1
Sn Sn5 1 0.40534100 0.59465900 0.00000000 1
Sn Sn6 1 0.59465900 0.40534100 0.00000000 1
Sn Sn7 1 0.09565600 0.90434400 0.50000000 1
Sn Sn8 1 0.90434400 0.09565600 0.50000000 1
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63161800
_cell_length_b 26.19062400
_cell_length_c 4.73260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn7
_chemical_formula_sum 'La6 Sn14'
_cell_volume 574.08860782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81507900 0.00000000 1.0
La La1 1 0.50000000 0.68492100 0.00000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.31507900 0.00000000 1.0
La La4 1 0.00000000 0.18492100 0.00000000 1.0
La La5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.71176400 0.50000000 1.0
Sn Sn7 1 0.50000000 0.78823600 0.50000000 1.0
Sn Sn8 1 0.00000000 0.59465900 0.00000000 1.0
Sn Sn9 1 0.50000000 0.90534100 0.00000000 1.0
Sn Sn10 1 0.00000000 0.90434400 0.50000000 1.0
Sn Sn11 1 0.50000000 0.59565600 0.50000000 1.0
Sn Sn12 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.50000000 0.21176400 0.50000000 1.0
Sn Sn14 1 0.00000000 0.28823600 0.50000000 1.0
Sn Sn15 1 0.50000000 0.09465900 0.00000000 1.0
Sn Sn16 1 0.00000000 0.40534100 0.00000000 1.0
Sn Sn17 1 0.50000000 0.40434400 0.50000000 1.0
Sn Sn18 1 0.00000000 0.09565600 0.50000000 1.0
Sn Sn19 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0.843397051775231,
4.732606,
4.769196220723796
],
[
3.7174535372613278,
9.950405027976598e-32,
7.722753570366103
],
[
0,
0,
0
],
[
1.3146013303815418,
2.366303,
7.433736795045149
],
[
3.246249258655017,
2.366303,
5.05821299604475
],
[... | [
[
4.560850589036557,
0,
-0.8065526689101021
],
[
1.8119107195953875e-15,
4.732606,
2.897885394762779e-16
],
[
0,
0,
13.29850246
]
] | [
57,
57,
57,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.650912 | 0 | 0 | 65 | 65 | [
"La",
"Sn"
] |
mp-7376 | mp-7376 | Sr3(AlSn)2 | # generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57473288
_cell_length_b 10.57473288
_cell_length_c 10.57473288
_cell_angle_alpha 155.38474341
_cell_angle_beta 152.74732976
_cell_angle_gamma 37.04895311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlSn)2
_chemical_formula_sum 'Sr3 Al2 Sn2'
_cell_volume 225.22886024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18234600 0.18234600 0.00000000 1
Sr Sr1 1 0.81765400 0.81765400 0.00000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.43663600 0.93663600 0.50000000 1
Al Al4 1 0.56336400 0.06336400 0.50000000 1
Sn Sn5 1 0.35838500 0.35838500 0.00000000 1
Sn Sn6 1 0.64161500 0.64161500 0.00000000 1
| # generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50823000
_cell_length_b 4.98257800
_cell_length_c 20.05367000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlSn)2
_chemical_formula_sum 'Sr6 Al4 Sn4'
_cell_volume 450.45772082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.31765400 1.0
Sr Sr1 1 0.00000000 0.00000000 0.18234600 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.00000000 0.81765400 1.0
Sr Sr4 1 0.50000000 0.50000000 0.68234600 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.06336400 1.0
Al Al7 1 0.50000000 0.00000000 0.43663600 1.0
Al Al8 1 0.50000000 0.00000000 0.56336400 1.0
Al Al9 1 0.00000000 0.50000000 0.93663600 1.0
Sn Sn10 1 0.50000000 0.50000000 0.14161500 1.0
Sn Sn11 1 0.00000000 0.00000000 0.35838500 1.0
Sn Sn12 1 0.00000000 0.00000000 0.64161500 1.0
Sn Sn13 1 0.50000000 0.50000000 0.85838500 1.0
| [
[
3.3920507770687665,
3.953811167732501,
4.972671424346052
],
[
0.7564653153967102,
0.8817441744201713,
3.46724529603021
],
[
2.202309133290621,
7.807597863859612e-18,
10.094244673558968
],
[
0.13481548662510043,
2.724177799776498,
0.6179243839074047
],
... | [
[
4.404618266581242,
0,
-0.9609764128820627
],
[
-0.2561021741157655,
4.835555342152673,
-1.1738397467416746
],
[
0,
0,
10.57473288
]
] | [
38,
38,
38,
13,
13,
50,
50
] | [
1,
1,
1
] | -0.500925 | 0 | 0.004529 | 71 | 71 | [
"Sr",
"Al",
"Sn"
] |
mp-1102079 | mp-1102079 | TmAsS | # generated using pymatgen
data_TmAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78984500
_cell_length_b 3.80088100
_cell_length_c 16.83063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAsS
_chemical_formula_sum 'Tm4 As4 S4'
_cell_volume 242.44107264
_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 0.25000000 0.22059900 0.85419400 1
Tm Tm1 1 0.25000000 0.27940100 0.35419400 1
Tm Tm2 1 0.75000000 0.77940100 0.14580600 1
Tm Tm3 1 0.75000000 0.72059900 0.64580600 1
As As4 1 0.75000000 0.22352200 0.50142600 1
As As5 1 0.75000000 0.27647800 0.00142600 1
As As6 1 0.25000000 0.77647800 0.49857400 1
As As7 1 0.25000000 0.72352200 0.99857400 1
S S8 1 0.25000000 0.22044500 0.68741100 1
S S9 1 0.25000000 0.27955500 0.18741100 1
S S10 1 0.75000000 0.77955500 0.31258900 1
S S11 1 0.75000000 0.72044500 0.81258900 1
| # generated using pymatgen
data_TmAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78984500
_cell_length_b 3.80088100
_cell_length_c 16.83063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAsS
_chemical_formula_sum 'Tm4 As4 S4'
_cell_volume 242.44107264
_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 0.25000000 0.22059900 0.85419400 1.0
Tm Tm1 1 0.25000000 0.27940100 0.35419400 1.0
Tm Tm2 1 0.75000000 0.77940100 0.14580600 1.0
Tm Tm3 1 0.75000000 0.72059900 0.64580600 1.0
As As4 1 0.75000000 0.22352200 0.50142600 1.0
As As5 1 0.75000000 0.27647800 0.00142600 1.0
As As6 1 0.25000000 0.77647800 0.49857400 1.0
As As7 1 0.25000000 0.72352200 0.99857400 1.0
S S8 1 0.25000000 0.22044500 0.68741100 1.0
S S9 1 0.25000000 0.27955500 0.18741100 1.0
S S10 1 0.75000000 0.77955500 0.31258900 1.0
S S11 1 0.75000000 0.72044500 0.81258900 1.0
| [
[
0.94746125,
0.838470547719,
14.376626578996
],
[
0.9474612499999999,
1.061969952281,
5.9613095789960004
],
[
2.84238375,
2.962410452281,
2.4540074210040004
],
[
2.84238375,
2.7389110477189997,
10.869324421004
],
[
2.84238375,
0.849580522882,
... | [
[
3.789845,
0,
2.3206107742573005e-16
],
[
-2.3273683752949954e-16,
3.800881,
2.3273683752949954e-16
],
[
0,
0,
16.830634
]
] | [
69,
69,
69,
69,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.688459 | 0.0403 | 0 | 62 | 62 | [
"As",
"S",
"Tm"
] |
mp-1104395 | mp-1104395 | Sm3Al11 | # generated using pymatgen
data_Sm3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45600581
_cell_length_b 8.45600581
_cell_length_c 8.45600581
_cell_angle_alpha 150.35529639
_cell_angle_beta 107.44139043
_cell_angle_gamma 80.27965756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Al11
_chemical_formula_sum 'Sm3 Al11'
_cell_volume 279.88227673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.31742800 0.31742800 0.00000000 1
Sm Sm2 1 0.68257200 0.68257200 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
Al Al4 1 0.28479900 0.50000000 0.78479900 1
Al Al5 1 0.71520100 0.50000000 0.21520100 1
Al Al6 1 0.96381000 0.33410300 0.62970600 1
Al Al7 1 0.03619000 0.66589700 0.37029400 1
Al Al8 1 0.70439700 0.33410300 0.37029400 1
Al Al9 1 0.29560300 0.66589700 0.62970600 1
Al Al10 1 0.86285600 0.13714500 0.72571100 1
Al Al11 1 0.13714400 0.86285500 0.27428900 1
Al Al12 1 0.41143300 0.13714500 0.27428900 1
Al Al13 1 0.58856700 0.86285500 0.72571100 1
| # generated using pymatgen
data_Sm3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32648000
_cell_length_b 10.00721000
_cell_length_c 12.92878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Al11
_chemical_formula_sum 'Sm6 Al22'
_cell_volume 559.76455381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.68257200 1.0
Sm Sm2 1 0.00000000 0.00000000 0.31742800 1.0
Sm Sm3 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm4 1 0.50000000 0.50000000 0.18257200 1.0
Sm Sm5 1 0.50000000 0.50000000 0.81742800 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.00000000 0.21520100 0.50000000 1.0
Al Al8 1 0.00000000 0.78479900 0.50000000 1.0
Al Al9 1 0.50000000 0.87029350 0.16589650 1.0
Al Al10 1 0.50000000 0.12970650 0.83410350 1.0
Al Al11 1 0.50000000 0.12970650 0.16589650 1.0
Al Al12 1 0.50000000 0.87029350 0.83410350 1.0
Al Al13 1 0.50000000 0.77428900 0.36285500 1.0
Al Al14 1 0.50000000 0.22571100 0.63714500 1.0
Al Al15 1 0.50000000 0.22571100 0.36285500 1.0
Al Al16 1 0.50000000 0.77428900 0.63714500 1.0
Al Al17 1 0.00000000 0.50000000 0.00000000 1.0
Al Al18 1 0.50000000 0.71520100 0.00000000 1.0
Al Al19 1 0.50000000 0.28479900 0.00000000 1.0
Al Al20 1 0.00000000 0.37029350 0.66589650 1.0
Al Al21 1 0.00000000 0.62970650 0.33410350 1.0
Al Al22 1 0.00000000 0.62970650 0.66589650 1.0
Al Al23 1 0.00000000 0.37029350 0.33410350 1.0
Al Al24 1 0.00000000 0.27428900 0.86285500 1.0
Al Al25 1 0.00000000 0.72571100 0.13714500 1.0
Al Al26 1 0.00000000 0.72571100 0.86285500 1.0
Al Al27 1 0.00000000 0.27428900 0.13714500 1.0
| [
[
0,
0,
0
],
[
2.3972334533634276,
5.401589112118671,
7.853157909232187
],
[
3.3522729736523362,
2.51199233001296,
4.244179696906699
],
[
4.966008509415218,
3.9567907210658158,
6.6020751513392275
],
[
2.5375341427767717,
2.2537800811376467,
... | [
[
4.182510591814671,
0,
1.10681269653957
],
[
1.5669958352010935,
7.9135814421316315,
2.534519100335609
],
[
0,
0,
8.456005809263706
]
] | [
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.370076 | 0 | 0.009205 | 71 | 71 | [
"Al",
"Sm"
] |
mp-314 | mp-314 | Th3Ge2 | # generated using pymatgen
data_Th3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01774000
_cell_length_b 8.01774000
_cell_length_c 4.13979900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Ge2
_chemical_formula_sum 'Th6 Ge4'
_cell_volume 266.12347937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.82308500 0.67691500 0.50000000 1
Th Th1 1 0.32308500 0.82308500 0.50000000 1
Th Th2 1 0.17691500 0.32308500 0.50000000 1
Th Th3 1 0.67691500 0.17691500 0.50000000 1
Th Th4 1 0.50000000 0.50000000 0.00000000 1
Th Th5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.12102900 0.62102900 0.00000000 1
Ge Ge7 1 0.62102900 0.87897100 0.00000000 1
Ge Ge8 1 0.37897100 0.12102900 0.00000000 1
Ge Ge9 1 0.87897100 0.37897100 0.00000000 1
| # generated using pymatgen
data_Th3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01774000
_cell_length_b 8.01774000
_cell_length_c 4.13979900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Ge2
_chemical_formula_sum 'Th6 Ge4'
_cell_volume 266.12347937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.67691500 0.82308500 0.50000000 1.0
Th Th1 1 0.82308500 0.32308500 0.50000000 1.0
Th Th2 1 0.32308500 0.17691500 0.50000000 1.0
Th Th3 1 0.17691500 0.67691500 0.50000000 1.0
Th Th4 1 0.50000000 0.50000000 0.00000000 1.0
Th Th5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.62102900 0.12102900 0.00000000 1.0
Ge Ge7 1 0.87897100 0.62102900 0.00000000 1.0
Ge Ge8 1 0.12102900 0.37897100 0.00000000 1.0
Ge Ge9 1 0.37897100 0.87897100 0.00000000 1.0
| [
[
2.0698994999999996,
6.5992815279000006,
5.427328472100001
],
[
2.0698994999999996,
2.5904115279000006,
6.5992815279000006
],
[
2.0698995,
1.4184584721000002,
2.5904115279000006
],
[
2.0698994999999996,
5.4273284721,
1.4184584721000006
],
[
4.1397... | [
[
4.139799,
0,
2.534895797231707e-16
],
[
-4.90944981369785e-16,
8.01774,
4.90944981369785e-16
],
[
0,
0,
8.01774
]
] | [
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.695532 | 0 | 0 | 127 | 127 | [
"Th",
"Ge"
] |
mp-1021465 | mp-1021465 | Na2ZnSe2 | # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45616399
_cell_length_b 7.45616399
_cell_length_c 7.45616399
_cell_angle_alpha 130.68650275
_cell_angle_beta 126.11042690
_cell_angle_gamma 76.03889377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSe2
_chemical_formula_sum 'Na4 Zn2 Se4'
_cell_volume 246.92915051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48476300 0.13966100 0.34510200 1
Na Na1 1 0.51523700 0.86033900 0.65489800 1
Na Na2 1 0.20544200 0.36033900 0.84510200 1
Na Na3 1 0.79455800 0.63966100 0.15489800 1
Zn Zn4 1 0.00000000 0.25000000 0.25000000 1
Zn Zn5 1 0.00000000 0.75000000 0.75000000 1
Se Se6 1 0.32817000 0.61323800 0.71493200 1
Se Se7 1 0.67183000 0.38676200 0.28506800 1
Se Se8 1 0.10169400 0.88676200 0.21493200 1
Se Se9 1 0.89830600 0.11323800 0.78506800 1
| # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22114200
_cell_length_b 6.75724800
_cell_length_c 11.74795801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSe2
_chemical_formula_sum 'Na8 Zn4 Se8'
_cell_volume 493.85830200
_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 0.84510200 0.63966100 1.0
Na Na1 1 0.50000000 0.65489800 0.86033900 1.0
Na Na2 1 0.00000000 0.34510200 0.86033900 1.0
Na Na3 1 0.50000000 0.15489800 0.63966100 1.0
Na Na4 1 0.50000000 0.34510200 0.13966100 1.0
Na Na5 1 0.00000000 0.15489800 0.36033900 1.0
Na Na6 1 0.50000000 0.84510200 0.36033900 1.0
Na Na7 1 0.00000000 0.65489800 0.13966100 1.0
Zn Zn8 1 0.75000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.25000000 0.00000000 0.00000000 1.0
Zn Zn10 1 0.25000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.75000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.71493200 0.61323800 1.0
Se Se13 1 0.00000000 0.78506800 0.88676200 1.0
Se Se14 1 0.50000000 0.21493200 0.88676200 1.0
Se Se15 1 0.00000000 0.28506800 0.61323800 1.0
Se Se16 1 0.00000000 0.21493200 0.11323800 1.0
Se Se17 1 0.50000000 0.28506800 0.38676200 1.0
Se Se18 1 0.00000000 0.71493200 0.38676200 1.0
Se Se19 1 0.50000000 0.78506800 0.11323800 1.0
| [
[
4.140107203239102,
3.0179661183705715,
1.563002406699097
],
[
0.10828410344770825,
2.839466710348196,
0.23589542477668202
],
[
2.499812529094001,
4.654070113521127,
-2.0103494438565797
],
[
1.7485787775928103,
1.2033627151976412,
3.8092472753323574
],
... | [
[
5.653919164640338,
0,
-2.5953431204877933
],
[
-1.4055278579535264,
5.857432828718768,
-3.0619230380364275
],
[
0,
0,
7.456163989999999
]
] | [
11,
11,
11,
11,
30,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.122164 | 2.1643 | 0.002272 | 72 | 72 | [
"Na",
"Se",
"Zn"
] |
mp-1080176 | mp-1080176 | Gd(BC)2 | # generated using pymatgen
data_Gd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35308700
_cell_length_b 5.35308700
_cell_length_c 3.65540700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BC)2
_chemical_formula_sum 'Gd2 B4 C4'
_cell_volume 104.74766308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.86317800 0.36317800 0.50000000 1
B B3 1 0.13682200 0.63682200 0.50000000 1
B B4 1 0.36317800 0.13682200 0.50000000 1
B B5 1 0.63682200 0.86317800 0.50000000 1
C C6 1 0.66160100 0.16160100 0.50000000 1
C C7 1 0.33839900 0.83839900 0.50000000 1
C C8 1 0.16160100 0.33839900 0.50000000 1
C C9 1 0.83839900 0.66160100 0.50000000 1
| # generated using pymatgen
data_Gd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35308700
_cell_length_b 5.35308700
_cell_length_c 3.65540700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BC)2
_chemical_formula_sum 'Gd2 B4 C4'
_cell_volume 104.74766308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.36317800 0.86317800 0.50000000 1.0
B B3 1 0.63682200 0.13682200 0.50000000 1.0
B B4 1 0.13682200 0.36317800 0.50000000 1.0
B B5 1 0.86317800 0.63682200 0.50000000 1.0
C C6 1 0.16160100 0.66160100 0.50000000 1.0
C C7 1 0.83839900 0.33839900 0.50000000 1.0
C C8 1 0.33839900 0.16160100 0.50000000 1.0
C C9 1 0.66160100 0.83839900 0.50000000 1.0
| [
[
3.655407,
2.6765435,
2.6765435000000006
],
[
0,
0,
0
],
[
1.8277034999999997,
4.620666930486,
1.9441234304860004
],
[
1.8277035,
0.7324200695140001,
3.4089635695140004
],
[
1.8277034999999997,
1.9441234304860002,
0.7324200695140003
],
... | [
[
3.655407,
0,
2.2382912410654145e-16
],
[
-3.277820430053654e-16,
5.353087,
3.277820430053654e-16
],
[
0,
0,
5.353087
]
] | [
64,
64,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.442245 | 0 | 0 | 127 | 127 | [
"B",
"C",
"Gd"
] |
mp-1211388 | mp-1211388 | LaHfF7 | # generated using pymatgen
data_LaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90417300
_cell_length_b 6.37091300
_cell_length_c 8.57507170
_cell_angle_alpha 78.14757403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfF7
_chemical_formula_sum 'La2 Hf2 F14'
_cell_volume 315.67425313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20184600 0.65717700 0.31182100 1
La La1 1 0.70184600 0.34282300 0.68817900 1
Hf Hf2 1 0.21063100 0.81301300 0.77513600 1
Hf Hf3 1 0.71063100 0.18698700 0.22486400 1
F F4 1 0.38083100 0.44457700 0.52780000 1
F F5 1 0.88083100 0.55542300 0.47220000 1
F F6 1 0.91703300 0.93319800 0.23319200 1
F F7 1 0.41703300 0.06680200 0.76680800 1
F F8 1 0.45021600 0.97782800 0.23649100 1
F F9 1 0.95021600 0.02217200 0.76350900 1
F F10 1 0.50472900 0.44190200 0.21327000 1
F F11 1 0.00472900 0.55809800 0.78673000 1
F F12 1 0.20574300 0.75918600 0.01495400 1
F F13 1 0.70574300 0.24081400 0.98504600 1
F F14 1 0.21356200 0.85783000 0.53620500 1
F F15 1 0.71356200 0.14217000 0.46379500 1
F F16 1 0.99176900 0.37080100 0.21675100 1
F F17 1 0.49176900 0.62919900 0.78324900 1
| # generated using pymatgen
data_LaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37091300
_cell_length_b 5.90417300
_cell_length_c 8.57507170
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.85242597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfF7
_chemical_formula_sum 'La2 Hf2 F14'
_cell_volume 315.67425331
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34282300 0.79815400 0.31182100 1.0
La La1 1 0.65717700 0.29815400 0.68817900 1.0
Hf Hf2 1 0.18698700 0.78936900 0.77513600 1.0
Hf Hf3 1 0.81301300 0.28936900 0.22486400 1.0
F F4 1 0.55542300 0.61916900 0.52780000 1.0
F F5 1 0.44457700 0.11916900 0.47220000 1.0
F F6 1 0.06680200 0.08296700 0.23319200 1.0
F F7 1 0.93319800 0.58296700 0.76680800 1.0
F F8 1 0.02217200 0.54978400 0.23649100 1.0
F F9 1 0.97782800 0.04978400 0.76350900 1.0
F F10 1 0.55809800 0.49527100 0.21327000 1.0
F F11 1 0.44190200 0.99527100 0.78673000 1.0
F F12 1 0.24081400 0.79425700 0.01495400 1.0
F F13 1 0.75918600 0.29425700 0.98504600 1.0
F F14 1 0.14217000 0.78643800 0.53620500 1.0
F F15 1 0.85783000 0.28643800 0.46379500 1.0
F F16 1 0.62919900 0.00823100 0.21675100 1.0
F F17 1 0.37080100 0.50823100 0.78324900 1.0
| [
[
4.712439296642001,
2.1375302940242142,
2.225292484344872
],
[
1.7603527966420007,
4.097553974021439,
5.041246975342115
],
[
4.660571136837,
1.1658797020290528,
6.40216825923179
],
[
1.7084846368370004,
5.069204566016601,
0.8643712004551953
],
[
3... | [
[
5.904173,
0,
3.615263283031113e-16
],
[
-3.8178879956380637e-16,
6.235084268045654,
-1.3085322403130144
],
[
0,
0,
8.5750717
]
] | [
57,
57,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.336469 | 6.3047 | 0 | 4 | 4 | [
"F",
"Hf",
"La"
] |
mp-1218801 | mp-1218801 | Sr2La2MgRuO8 | # generated using pymatgen
data_Sr2La2MgRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89907100
_cell_length_b 3.89907100
_cell_length_c 12.75195700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2La2MgRuO8
_chemical_formula_sum 'Sr2 La2 Mg1 Ru1 O8'
_cell_volume 193.86487374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64557000 1
Sr Sr1 1 0.00000000 0.00000000 0.35443000 1
La La2 1 0.50000000 0.50000000 0.13721700 1
La La3 1 0.50000000 0.50000000 0.86278300 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.50000000 0.50000000 0.33305300 1
O O7 1 0.00000000 0.00000000 0.82916600 1
O O8 1 0.00000000 0.00000000 0.17083400 1
O O9 1 0.50000000 0.50000000 0.66694700 1
O O10 1 0.00000000 0.50000000 0.50000000 1
O O11 1 0.50000000 0.00000000 0.00000000 1
O O12 1 0.50000000 0.00000000 0.50000000 1
O O13 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Sr2La2MgRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89907100
_cell_length_b 3.89907100
_cell_length_c 12.75195700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2La2MgRuO8
_chemical_formula_sum 'Sr2 La2 Mg1 Ru1 O8'
_cell_volume 193.86487374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64557000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.35443000 1.0
La La2 1 0.50000000 0.50000000 0.13721700 1.0
La La3 1 0.50000000 0.50000000 0.86278300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.33305300 1.0
O O7 1 0.00000000 0.00000000 0.82916600 1.0
O O8 1 0.00000000 0.00000000 0.17083400 1.0
O O9 1 0.50000000 0.50000000 0.66694700 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
8.23228088049
],
[
0,
0,
4.519676119510001
],
[
1.9495354999999999,
1.9495355,
1.7497852836690004
],
[
1.9495354999999999,
1.9495355,
11.002171716331
],
[
0,
0,
0
],
[
1.9495354999999999,
1.9495355,
6.3759785
],
... | [
[
3.899071,
0,
2.3874924098991347e-16
],
[
-2.3874924098991347e-16,
3.899071,
2.3874924098991347e-16
],
[
0,
0,
12.751957
]
] | [
38,
38,
57,
57,
12,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.988598 | 0 | 0.068118 | 123 | 123 | [
"La",
"Mg",
"O",
"Ru",
"Sr"
] |
mp-1226365 | mp-1226365 | Cs2Cu3NiF10 | # generated using pymatgen
data_Cs2Cu3NiF10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86190667
_cell_length_b 6.79460726
_cell_length_c 7.23240602
_cell_angle_alpha 62.46383703
_cell_angle_beta 62.08695256
_cell_angle_gamma 66.02061028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Cu3NiF10
_chemical_formula_sum 'Cs2 Cu3 Ni1 F10'
_cell_volume 256.33386518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62114200 0.61520500 0.62577400 1
Cs Cs1 1 0.37885800 0.38479500 0.37422600 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.26339800 0.25943200 0.92417300 1
F F7 1 0.73660200 0.74056800 0.07582700 1
F F8 1 0.07280400 0.08403400 0.68719700 1
F F9 1 0.92719600 0.91596600 0.31280300 1
F F10 1 0.05220600 0.66265100 0.69102500 1
F F11 1 0.33913100 0.95034800 0.30637500 1
F F12 1 0.94779400 0.33734900 0.30897500 1
F F13 1 0.66086900 0.04965200 0.69362500 1
F F14 1 0.78859500 0.28586300 0.99696800 1
F F15 1 0.21140500 0.71413700 0.00303200 1
| # generated using pymatgen
data_Cs2Cu3NiF10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79460726
_cell_length_b 6.86190667
_cell_length_c 7.23240602
_cell_angle_alpha 62.08695256
_cell_angle_beta 62.46383703
_cell_angle_gamma 66.02061028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Cu3NiF10
_chemical_formula_sum 'Cs2 Cu3 Ni1 F10'
_cell_volume 256.33386550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38479500 0.37885800 0.37422600 1.0
Cs Cs1 1 0.61520500 0.62114200 0.62577400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.74056800 0.73660200 0.07582700 1.0
F F7 1 0.25943200 0.26339800 0.92417300 1.0
F F8 1 0.91596600 0.92719600 0.31280300 1.0
F F9 1 0.08403400 0.07280400 0.68719700 1.0
F F10 1 0.33734900 0.94779400 0.30897500 1.0
F F11 1 0.04965200 0.66086900 0.69362500 1.0
F F12 1 0.66265100 0.05220600 0.69102500 1.0
F F13 1 0.95034800 0.33913100 0.30637500 1.0
F F14 1 0.71413700 0.21140500 0.00303200 1.0
F F15 1 0.28586300 0.78859500 0.99696800 1.0
| [
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2.875359994639533,
2.228687463307347,
5.132268687403529
],
[
4.619770399549996,
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8.4536127380995
],
[
0,
0,
0
],
[
3.0124544178605985,
2.55172790079095e-18,
1.5706019020500839
],
[
0.7351107792341658,
2.9413229538604795,
... | [
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[
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[
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29,
29,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.2475 | 0.6046 | 0.007844 | 2 | 2 | [
"Cs",
"Cu",
"F",
"Ni"
] |
mp-1178176 | mp-1178176 | HgPtO2 | # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20414939
_cell_length_b 3.20414939
_cell_length_c 7.67950025
_cell_angle_alpha 89.49057342
_cell_angle_beta 89.49057342
_cell_angle_gamma 59.63677329
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPtO2
_chemical_formula_sum 'Hg1 Pt1 O2'
_cell_volume 68.02445436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.66760300 0.66760300 0.87713600 1
O O3 1 0.33239700 0.33239700 0.12286400 1
| # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55987800
_cell_length_b 3.18654200
_cell_length_c 7.67950025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58716610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPtO2
_chemical_formula_sum 'Hg2 Pt2 O4'
_cell_volume 136.04890857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.66760300 0.00000000 0.12286400 1.0
O O5 1 0.83239700 0.50000000 0.87713600 1.0
O O6 1 0.16760300 0.50000000 0.12286400 1.0
O O7 1 0.33239700 0.00000000 0.87713600 1.0
| [
[
-9.031198026035774e-17,
2.7797930237354036,
3.8112618598355534
],
[
0,
0,
0
],
[
-3.652112029203734e-16,
1.8479897234211544,
6.717027303532268
],
[
1.593270999352361,
0.9318033003142498,
0.9339846813032868
]
] | [
[
3.1865419987047225,
0,
1.951194229531174e-16
],
[
-1.5932709993523613,
2.779793023735404,
-0.028488265164446334
],
[
0,
0,
7.67950025
]
] | [
80,
78,
8,
8
] | [
1,
1,
1
] | -0.676078 | 0 | 0.029066 | 12 | 12 | [
"Hg",
"O",
"Pt"
] |
mp-14970 | mp-14970 | BaLaCuBO5 | # generated using pymatgen
data_BaLaCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59760600
_cell_length_b 5.59760600
_cell_length_c 7.68543300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCuBO5
_chemical_formula_sum 'Ba2 La2 Cu2 B2 O10'
_cell_volume 240.80915495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49591400 1
Ba Ba1 1 0.00000000 0.00000000 0.49591400 1
La La2 1 0.50000000 0.50000000 0.99000700 1
La La3 1 0.00000000 0.00000000 0.99000700 1
Cu Cu4 1 0.00000000 0.50000000 0.76312400 1
Cu Cu5 1 0.50000000 0.00000000 0.76312400 1
B B6 1 0.00000000 0.50000000 0.25464100 1
B B7 1 0.50000000 0.00000000 0.25464100 1
O O8 1 0.84595400 0.34595400 0.16740400 1
O O9 1 0.65404600 0.84595400 0.16740400 1
O O10 1 0.34595400 0.15404600 0.16740400 1
O O11 1 0.15404600 0.65404600 0.16740400 1
O O12 1 0.25186400 0.75186400 0.78011700 1
O O13 1 0.24813600 0.25186400 0.78011700 1
O O14 1 0.75186400 0.74813600 0.78011700 1
O O15 1 0.74813600 0.24813600 0.78011700 1
O O16 1 0.50000000 0.00000000 0.43627200 1
O O17 1 0.00000000 0.50000000 0.43627200 1
| # generated using pymatgen
data_BaLaCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59760600
_cell_length_b 5.59760600
_cell_length_c 7.68543300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCuBO5
_chemical_formula_sum 'Ba2 La2 Cu2 B2 O10'
_cell_volume 240.80915495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49591400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.49591400 1.0
La La2 1 0.50000000 0.50000000 0.99000700 1.0
La La3 1 0.00000000 0.00000000 0.99000700 1.0
Cu Cu4 1 0.00000000 0.50000000 0.76312400 1.0
Cu Cu5 1 0.50000000 0.00000000 0.76312400 1.0
B B6 1 0.00000000 0.50000000 0.25464100 1.0
B B7 1 0.50000000 0.00000000 0.25464100 1.0
O O8 1 0.84595400 0.34595400 0.16740400 1.0
O O9 1 0.65404600 0.84595400 0.16740400 1.0
O O10 1 0.34595400 0.15404600 0.16740400 1.0
O O11 1 0.15404600 0.65404600 0.16740400 1.0
O O12 1 0.25186400 0.75186400 0.78011700 1.0
O O13 1 0.24813600 0.25186400 0.78011700 1.0
O O14 1 0.75186400 0.74813600 0.78011700 1.0
O O15 1 0.74813600 0.24813600 0.78011700 1.0
O O16 1 0.50000000 0.00000000 0.43627200 1.0
O O17 1 0.00000000 0.50000000 0.43627200 1.0
| [
[
2.798803,
2.798803,
3.8113138207620003
],
[
0,
0,
3.811313820762
],
[
2.798803,
2.798803,
7.608632468031
],
[
0,
0,
7.608632468031
],
[
-1.7137725676970047e-16,
2.798803,
5.864938372692
],
[
2.798803,
0,
5.864938372692
]... | [
[
5.597606,
0,
3.4275451353940093e-16
],
[
-3.4275451353940093e-16,
5.597606,
3.4275451353940093e-16
],
[
0,
0,
7.685433
]
] | [
56,
56,
57,
57,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.862747 | 0 | 0.001892 | 100 | 100 | [
"B",
"Ba",
"Cu",
"La",
"O"
] |
mp-1080448 | mp-1080448 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55982798
_cell_length_b 5.55982798
_cell_length_c 5.55982798
_cell_angle_alpha 120.36873436
_cell_angle_beta 120.36873436
_cell_angle_gamma 89.36251112
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al2 Pt6'
_cell_volume 120.84053839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Pt Pt2 1 0.75000000 0.75000000 0.00000000 1
Pt Pt3 1 0.25000000 0.25000000 0.00000000 1
Pt Pt4 1 0.22013600 0.72013600 0.94027200 1
Pt Pt5 1 0.77986400 0.27986400 0.05972800 1
Pt Pt6 1 0.72013600 0.77986400 0.50000000 1
Pt Pt7 1 0.27986400 0.22013600 0.50000000 1
| # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52881200
_cell_length_b 5.52881200
_cell_length_c 7.90640401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al4 Pt12'
_cell_volume 241.68107738
_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 0.50000000 0.00000000 0.25000000 1.0
Al Al1 1 0.00000000 0.50000000 0.25000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.25000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.25000000 1.0
Pt Pt6 1 0.22013600 0.72013600 0.50000000 1.0
Pt Pt7 1 0.77986400 0.27986400 0.50000000 1.0
Pt Pt8 1 0.72013600 0.77986400 0.50000000 1.0
Pt Pt9 1 0.27986400 0.22013600 0.50000000 1.0
Pt Pt10 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.75000000 1.0
Pt Pt12 1 0.72013600 0.22013600 0.00000000 1.0
Pt Pt13 1 0.27986400 0.77986400 0.00000000 1.0
Pt Pt14 1 0.22013600 0.27986400 0.00000000 1.0
Pt Pt15 1 0.77986400 0.72013600 0.00000000 1.0
| [
[
3.203883019702968,
1.1327263702304033,
0.030929463103387313
],
[
0.017724678856930742,
3.3981791106912107,
0.030929462889187544
],
[
2.4162057739199243,
3.3981791106912107,
-1.343562800505568
],
[
0.8054019246399746,
1.1327263702304033,
1.405421726498143... | [
[
4.796962190125986,
0,
-2.7489845267895126
],
[
-1.5753544915660873,
4.530905480921614,
-2.7489845272179116
],
[
0,
0,
5.55982798
]
] | [
13,
13,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.69027 | 0 | 0.002415 | 140 | 140 | [
"Al",
"Pt"
] |
mp-777580 | mp-777580 | V5O12 | # generated using pymatgen
data_V5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96541500
_cell_length_b 5.32890013
_cell_length_c 7.49626498
_cell_angle_alpha 83.28316839
_cell_angle_beta 89.90515495
_cell_angle_gamma 89.27456095
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5O12
_chemical_formula_sum 'V5 O12'
_cell_volume 196.97545616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98599700 0.01623900 0.98355300 1
V V1 1 0.51813100 0.49060400 0.51470500 1
V V2 1 0.02506800 0.99975800 0.51777300 1
V V3 1 0.47178300 0.49397300 0.98286900 1
V V4 1 0.00419100 0.59633500 0.27709100 1
O O5 1 0.71258100 0.75644700 0.42229600 1
O O6 1 0.89815100 0.96345700 0.73104800 1
O O7 1 0.69102800 0.15353500 0.02987000 1
O O8 1 0.83166000 0.30127100 0.41348200 1
O O9 1 0.18612100 0.26826200 0.93333500 1
O O10 1 0.60566300 0.47322600 0.73000100 1
O O11 1 0.32334900 0.46180900 0.23619100 1
O O12 1 0.82345600 0.62631000 0.07403600 1
O O13 1 0.19257900 0.65858000 0.51925700 1
O O14 1 0.31461600 0.77224900 0.92655900 1
O O15 1 0.09927000 0.93211100 0.22958300 1
O O16 1 0.31635500 0.15443300 0.53764900 1
| # generated using pymatgen
data_V5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96541500
_cell_length_b 5.32890013
_cell_length_c 7.49626498
_cell_angle_alpha 83.28316839
_cell_angle_beta 89.90515495
_cell_angle_gamma 89.27456095
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5O12
_chemical_formula_sum 'V5 O12'
_cell_volume 196.97545612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98599700 0.01623900 0.98355300 1.0
V V1 1 0.51813100 0.49060400 0.51470500 1.0
V V2 1 0.02506800 0.99975800 0.51777300 1.0
V V3 1 0.47178300 0.49397300 0.98286900 1.0
V V4 1 0.00419100 0.59633500 0.27709100 1.0
O O5 1 0.71258100 0.75644700 0.42229600 1.0
O O6 1 0.89815100 0.96345700 0.73104800 1.0
O O7 1 0.69102800 0.15353500 0.02987000 1.0
O O8 1 0.83166000 0.30127100 0.41348200 1.0
O O9 1 0.18612100 0.26826200 0.93333500 1.0
O O10 1 0.60566300 0.47322600 0.73000100 1.0
O O11 1 0.32334900 0.46180900 0.23619100 1.0
O O12 1 0.82345600 0.62631000 0.07403600 1.0
O O13 1 0.19257900 0.65858000 0.51925700 1.0
O O14 1 0.31461600 0.77224900 0.92655900 1.0
O O15 1 0.09927000 0.93211100 0.22958300 1.0
O O16 1 0.31635500 0.15443300 0.53764900 1.0
| [
[
4.896956461802267,
0.08593528271583475,
7.391199816729531
],
[
2.6053263380076617,
2.596230891158285,
4.16840823300892
],
[
0.19089411241356194,
5.290626662812829,
4.504700264029162
],
[
2.3754134262899593,
2.614059326866743,
7.679608507155448
],
[
... | [
[
4.965408196858064,
0,
0.00821953768439068
],
[
0.06643733757041603,
5.291907304380489,
0.6232814432782227
],
[
0,
0,
7.49626498
]
] | [
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.252113 | 1.2522 | 0.07066 | 1 | 1 | [
"O",
"V"
] |
mp-1226761 | mp-1226761 | CdPbS2 | # generated using pymatgen
data_CdPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02876987
_cell_length_b 7.02876987
_cell_length_c 7.02877026
_cell_angle_alpha 33.73199472
_cell_angle_beta 33.73199472
_cell_angle_gamma 33.73198924
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPbS2
_chemical_formula_sum 'Cd1 Pb1 S2'
_cell_volume 95.40589974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.25872200 0.25872200 0.25872200 1
S S3 1 0.74127800 0.74127800 0.74127800 1
| # generated using pymatgen
data_CdPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07857438
_cell_length_b 4.07857438
_cell_length_c 19.86776684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPbS2
_chemical_formula_sum 'Cd3 Pb3 S6'
_cell_volume 286.21768202
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.33333333 1.0
Cd Cd2 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb3 1 0.66666667 0.33333333 0.83333333 1.0
Pb Pb4 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.33333333 0.66666667 0.92538867 1.0
S S7 1 0.00000000 0.00000000 0.74127800 1.0
S S8 1 0.00000000 0.00000000 0.25872200 1.0
S S9 1 0.66666667 0.33333333 0.07461133 1.0
S S10 1 0.66666667 0.33333333 0.59205533 1.0
S S11 1 0.33333333 0.66666667 0.40794467 1.0
| [
[
0,
0,
0
],
[
2.8376648765977794,
1.7388091555030938,
4.697719975784091
],
[
1.4683326644062615,
0.899736364660143,
2.1855872783187436
],
[
4.206997088789298,
2.577881946346045,
7.209852673249439
]
] | [
[
3.9031385709003845,
0,
1.1833348457840915
],
[
1.7721911822951746,
3.477618311006188,
1.1833348457840918
],
[
0,
0,
7.02877026
]
] | [
48,
82,
16,
16
] | [
1,
1,
1
] | -0.755224 | 1.1995 | 0.078957 | 166 | 166 | [
"Cd",
"Pb",
"S"
] |
mp-1189253 | mp-1189253 | DyMoC2 | # generated using pymatgen
data_DyMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39894800
_cell_length_b 5.70464500
_cell_length_c 10.79399700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMoC2
_chemical_formula_sum 'Dy4 Mo4 C8'
_cell_volume 209.29335359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.08519500 0.86242700 1
Dy Dy1 1 0.25000000 0.58519500 0.63757300 1
Dy Dy2 1 0.75000000 0.91480500 0.13757300 1
Dy Dy3 1 0.75000000 0.41480500 0.36242700 1
Mo Mo4 1 0.25000000 0.40301800 0.10927700 1
Mo Mo5 1 0.25000000 0.90301800 0.39072300 1
Mo Mo6 1 0.75000000 0.59698200 0.89072300 1
Mo Mo7 1 0.75000000 0.09698200 0.60927700 1
C C8 1 0.25000000 0.15931400 0.24704700 1
C C9 1 0.25000000 0.65931400 0.25295300 1
C C10 1 0.75000000 0.84068600 0.75295300 1
C C11 1 0.75000000 0.34068600 0.74704700 1
C C12 1 0.25000000 0.72356500 0.98443100 1
C C13 1 0.25000000 0.22356500 0.51556900 1
C C14 1 0.75000000 0.27643500 0.01556900 1
C C15 1 0.75000000 0.77643500 0.48443100 1
| # generated using pymatgen
data_DyMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39894800
_cell_length_b 5.70464500
_cell_length_c 10.79399700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMoC2
_chemical_formula_sum 'Dy4 Mo4 C8'
_cell_volume 209.29335359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.58519500 0.36242700 1.0
Dy Dy1 1 0.25000000 0.08519500 0.13757300 1.0
Dy Dy2 1 0.75000000 0.41480500 0.63757300 1.0
Dy Dy3 1 0.75000000 0.91480500 0.86242700 1.0
Mo Mo4 1 0.25000000 0.90301800 0.60927700 1.0
Mo Mo5 1 0.25000000 0.40301800 0.89072300 1.0
Mo Mo6 1 0.75000000 0.09698200 0.39072300 1.0
Mo Mo7 1 0.75000000 0.59698200 0.10927700 1.0
C C8 1 0.25000000 0.65931400 0.74704700 1.0
C C9 1 0.25000000 0.15931400 0.75295300 1.0
C C10 1 0.75000000 0.34068600 0.25295300 1.0
C C11 1 0.75000000 0.84068600 0.24704700 1.0
C C12 1 0.25000000 0.22356500 0.48443100 1.0
C C13 1 0.25000000 0.72356500 0.01556900 1.0
C C14 1 0.75000000 0.77643500 0.51556900 1.0
C C15 1 0.75000000 0.27643500 0.98443100 1.0
| [
[
0.849737,
0.4860072307750001,
9.309034450719
],
[
0.8497369999999997,
3.3383297307750004,
6.881961049280999
],
[
2.5492109999999992,
5.218637769225,
1.4849625492810004
],
[
2.5492109999999997,
2.366315269225,
3.912035950719
],
[
0.849736999999999... | [
[
3.398948,
0,
2.0812553943341488e-16
],
[
-3.4930876197609763e-16,
5.704645,
3.4930876197609763e-16
],
[
0,
0,
10.793997
]
] | [
66,
66,
66,
66,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.250818 | 0 | 0.056361 | 62 | 62 | [
"C",
"Dy",
"Mo"
] |
mp-1217239 | mp-1217239 | Ti2FeB2Ru4Rh | # generated using pymatgen
data_Ti2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94493100
_cell_length_b 9.15272000
_cell_length_c 9.24212643
_cell_angle_alpha 89.80156252
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeB2Ru4Rh
_chemical_formula_sum 'Ti4 Fe2 B4 Ru8 Rh2'
_cell_volume 249.11197269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.82481300 0.68032300 1
Ti Ti1 1 0.00000000 0.17518700 0.31967700 1
Ti Ti2 1 0.00000000 0.67526500 0.17136300 1
Ti Ti3 1 0.00000000 0.32473500 0.82863700 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.00000000 0.37506800 0.12537100 1
B B7 1 0.00000000 0.62493200 0.87462900 1
B B8 1 0.00000000 0.12230000 0.62657600 1
B B9 1 0.00000000 0.87770000 0.37342400 1
Ru Ru10 1 0.50000000 0.21133500 0.07404700 1
Ru Ru11 1 0.50000000 0.78866500 0.92595300 1
Ru Ru12 1 0.50000000 0.42675100 0.28968500 1
Ru Ru13 1 0.50000000 0.57324900 0.71031500 1
Ru Ru14 1 0.50000000 0.92520400 0.21257900 1
Ru Ru15 1 0.50000000 0.07479600 0.78742100 1
Ru Ru16 1 0.50000000 0.00000000 0.50000000 1
Ru Ru17 1 0.50000000 0.50000000 0.00000000 1
Rh Rh18 1 0.50000000 0.28672700 0.57308500 1
Rh Rh19 1 0.50000000 0.71327300 0.42691500 1
| # generated using pymatgen
data_Ti2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15272000
_cell_length_b 2.94493100
_cell_length_c 9.24212643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.19843748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeB2Ru4Rh
_chemical_formula_sum 'Ti4 Fe2 B4 Ru8 Rh2'
_cell_volume 249.11197269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.17518700 0.00000000 0.68032300 1.0
Ti Ti1 1 0.82481300 0.00000000 0.31967700 1.0
Ti Ti2 1 0.32473500 0.00000000 0.17136300 1.0
Ti Ti3 1 0.67526500 0.00000000 0.82863700 1.0
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.62493200 0.00000000 0.12537100 1.0
B B7 1 0.37506800 0.00000000 0.87462900 1.0
B B8 1 0.87770000 0.00000000 0.62657600 1.0
B B9 1 0.12230000 0.00000000 0.37342400 1.0
Ru Ru10 1 0.78866500 0.50000000 0.07404700 1.0
Ru Ru11 1 0.21133500 0.50000000 0.92595300 1.0
Ru Ru12 1 0.57324900 0.50000000 0.28968500 1.0
Ru Ru13 1 0.42675100 0.50000000 0.71031500 1.0
Ru Ru14 1 0.07479600 0.50000000 0.21257900 1.0
Ru Ru15 1 0.92520400 0.50000000 0.78742100 1.0
Ru Ru16 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru17 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh18 1 0.71327300 0.50000000 0.57308500 1.0
Rh Rh19 1 0.28672700 0.50000000 0.42691500 1.0
| [
[
-4.6225745646853e-16,
7.549237164386852,
6.31377721654223
],
[
-9.818164484113655e-17,
1.6034279419910205,
2.960048565074852
],
[
-3.7844490974587196e-16,
6.180474403058255,
1.6051639740937984
],
[
-1.8199419156379455e-16,
2.9721907033196184,
7.668661807... | [
[
2.944931,
0,
1.803250161429907e-16
],
[
-5.604391013096665e-16,
9.152665106377873,
0.03169935161708132
],
[
0,
0,
9.24212643
]
] | [
22,
22,
22,
22,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
45,
45
] | [
1,
1,
1
] | -0.510462 | 0 | 0.000542 | 10 | 10 | [
"B",
"Fe",
"Rh",
"Ru",
"Ti"
] |
mp-505562 | mp-505562 | CrCuO2 | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04945459
_cell_length_b 11.46137900
_cell_length_c 3.04945400
_cell_angle_alpha 89.99996621
_cell_angle_beta 120.00015557
_cell_angle_gamma 90.00003062
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO2
_chemical_formula_sum 'Cr2 Cu2 O4'
_cell_volume 92.30199362
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000400 0.50000200 0.00000700 1
Cr Cr1 1 0.99999800 0.00000000 0.99999800 1
Cu Cu2 1 0.33333200 0.75000000 0.66666500 1
Cu Cu3 1 0.66666600 0.25000100 0.33333100 1
O O4 1 0.66666600 0.41196400 0.33333300 1
O O5 1 0.33333300 0.91196100 0.66666500 1
O O6 1 0.33333300 0.58803400 0.66666600 1
O O7 1 0.66666600 0.08804100 0.33333200 1
| # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04945056
_cell_length_b 3.04945056
_cell_length_c 11.46137900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO2
_chemical_formula_sum 'Cr2 Cu2 O4'
_cell_volume 92.30191244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.66666667 0.33333333 0.58803600 1.0
O O5 1 0.33333333 0.66666667 0.08803600 1.0
O O6 1 0.33333333 0.66666667 0.41196400 1.0
O O7 1 0.66666667 0.33333333 0.91196400 1.0
| [
[
0.00001677195741413647,
0.000007922720871368208,
5.730666577235931
],
[
1.5247168732988985,
2.6409069571227355,
-0.0000017984052610464358
],
[
1.5247233655274677,
0.8803023190409118,
2.8653440942925905
],
[
-3.933343209093138e-7,
1.7606046380818237,
8.59... | [
[
3.049447124389257,
0,
-1.6871663452617518e-7
],
[
-1.5247241521961101,
2.6409069571227355,
-0.0000016296889639535297
],
[
0,
0,
11.461379
]
] | [
24,
24,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.784456 | 1.8698 | 0.000363 | 194 | 194 | [
"Cr",
"Cu",
"O"
] |
mp-1095435 | mp-1095435 | Ho2(NiB2)3 | # generated using pymatgen
data_Ho2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80028032
_cell_length_b 5.80028032
_cell_length_c 3.46684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.72865232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2(NiB2)3
_chemical_formula_sum 'Ho2 Ni3 B6'
_cell_volume 115.83267222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27717600 0.72282400 0.00000000 1
Ho Ho1 1 0.72282400 0.27717600 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.22558600 0.22558600 0.00000000 1
Ni Ni4 1 0.77441400 0.77441400 0.00000000 1
B B5 1 0.38494900 0.08412200 0.50000000 1
B B6 1 0.61505100 0.91587800 0.50000000 1
B B7 1 0.08412200 0.38494900 0.50000000 1
B B8 1 0.91587800 0.61505100 0.50000000 1
B B9 1 0.38691400 0.38691400 0.50000000 1
B B10 1 0.61308600 0.61308600 0.50000000 1
| # generated using pymatgen
data_Ho2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70731600
_cell_length_b 8.67008000
_cell_length_c 3.46684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2(NiB2)3
_chemical_formula_sum 'Ho4 Ni6 B12'
_cell_volume 231.66534449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22282400 0.00000000 1.0
Ho Ho1 1 0.50000000 0.77717600 0.00000000 1.0
Ho Ho2 1 0.00000000 0.72282400 0.00000000 1.0
Ho Ho3 1 0.00000000 0.27717600 0.00000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.22558600 0.00000000 0.00000000 1.0
Ni Ni6 1 0.77441400 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.72558600 0.50000000 0.00000000 1.0
Ni Ni9 1 0.27441400 0.50000000 0.00000000 1.0
B B10 1 0.23453550 0.84958650 0.50000000 1.0
B B11 1 0.76546450 0.15041350 0.50000000 1.0
B B12 1 0.23453550 0.15041350 0.50000000 1.0
B B13 1 0.76546450 0.84958650 0.50000000 1.0
B B14 1 0.38691400 0.00000000 0.50000000 1.0
B B15 1 0.61308600 0.00000000 0.50000000 1.0
B B16 1 0.73453550 0.34958650 0.50000000 1.0
B B17 1 0.26546450 0.65041350 0.50000000 1.0
B B18 1 0.73453550 0.65041350 0.50000000 1.0
B B19 1 0.26546450 0.34958650 0.50000000 1.0
B B20 1 0.88691400 0.50000000 0.50000000 1.0
B B21 1 0.11308600 0.50000000 0.50000000 1.0
| [
[
-2.549533435339241e-16,
4.16370407714996,
1.1164646511292173
],
[
3.466848,
1.5966249616616455,
4.004211993775458
],
[
1.733424,
0,
1.0614160765826008e-16
],
[
3.466848,
1.299449586549355,
1.1551529616174663
],
[
-2.7315008712975814e-16,
4.46... | [
[
3.466848,
0,
2.1228321531652017e-16
],
[
-3.5271842597080914e-16,
5.760329038811606,
-0.6796036750953245
],
[
0,
0,
5.80028032
]
] | [
67,
67,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.578102 | 0 | 0 | 65 | 65 | [
"B",
"Ho",
"Ni"
] |
mp-29836 | mp-29836 | Na3HoCl6 | # generated using pymatgen
data_Na3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31403300
_cell_length_b 6.91755500
_cell_length_c 12.30634428
_cell_angle_alpha 56.56285329
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HoCl6
_chemical_formula_sum 'Na6 Ho2 Cl12'
_cell_volume 519.58923723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57634500 0.28440800 0.23999600 1
Na Na1 1 0.07634500 0.71559200 0.26000400 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.50000000 0.50000000 0.50000000 1
Na Na4 1 0.42365500 0.71559200 0.76000400 1
Na Na5 1 0.92365500 0.28440800 0.73999600 1
Ho Ho6 1 0.00000000 0.00000000 0.50000000 1
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1
Cl Cl8 1 0.93517000 0.09969700 0.26225100 1
Cl Cl9 1 0.30403800 0.24667800 0.42141900 1
Cl Cl10 1 0.80403800 0.75332200 0.07858100 1
Cl Cl11 1 0.69596200 0.75332200 0.57858100 1
Cl Cl12 1 0.32167600 0.62254700 0.06415000 1
Cl Cl13 1 0.82167600 0.37745300 0.43585000 1
Cl Cl14 1 0.67832400 0.37745300 0.93585000 1
Cl Cl15 1 0.17832400 0.62254700 0.56415000 1
Cl Cl16 1 0.06483000 0.90030300 0.73774900 1
Cl Cl17 1 0.56483000 0.09969700 0.76225100 1
Cl Cl18 1 0.19596200 0.24667800 0.92141900 1
Cl Cl19 1 0.43517000 0.90030300 0.23774900 1
| # generated using pymatgen
data_Na3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91755500
_cell_length_b 7.31403300
_cell_length_c 12.30634428
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.43714671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HoCl6
_chemical_formula_sum 'Na6 Ho2 Cl12'
_cell_volume 519.58923729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71559200 0.42365500 0.23999600 1.0
Na Na1 1 0.28440800 0.92365500 0.26000400 1.0
Na Na2 1 0.50000000 0.00000000 0.00000000 1.0
Na Na3 1 0.50000000 0.50000000 0.50000000 1.0
Na Na4 1 0.28440800 0.57634500 0.76000400 1.0
Na Na5 1 0.71559200 0.07634500 0.73999600 1.0
Ho Ho6 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl8 1 0.90030300 0.06483000 0.26225100 1.0
Cl Cl9 1 0.75332200 0.69596200 0.42141900 1.0
Cl Cl10 1 0.24667800 0.19596200 0.07858100 1.0
Cl Cl11 1 0.24667800 0.30403800 0.57858100 1.0
Cl Cl12 1 0.37745300 0.67832400 0.06415000 1.0
Cl Cl13 1 0.62254700 0.17832400 0.43585000 1.0
Cl Cl14 1 0.62254700 0.32167600 0.93585000 1.0
Cl Cl15 1 0.37745300 0.82167600 0.56415000 1.0
Cl Cl16 1 0.09969700 0.93517000 0.73774900 1.0
Cl Cl17 1 0.90030300 0.43517000 0.76225100 1.0
Cl Cl18 1 0.75332200 0.80403800 0.92141900 1.0
Cl Cl19 1 0.09969700 0.56483000 0.23774900 1.0
| [
[
3.289670949256703,
3.098626650615,
7.761851686423045
],
[
0.16880110397408793,
6.7556431506150005,
7.597839533766427
],
[
3.4584720532307913,
2.2485622439010913e-32,
-0.04596576473687328
],
[
5.440073831461901e-16,
3.6570165,
5.135218994975448
],
[
... | [
[
6.916944106461583,
0,
-0.09193152947374664
],
[
-4.478553551154057e-16,
7.314033,
4.478553551154057e-16
],
[
0,
0,
10.270437989950896
]
] | [
11,
11,
11,
11,
11,
11,
67,
67,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.365621 | 5.4945 | 0 | 14 | 14 | [
"Cl",
"Ho",
"Na"
] |
mp-1186335 | mp-1186335 | NdYMg2 | # generated using pymatgen
data_NdYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43826633
_cell_length_b 5.43826633
_cell_length_c 5.43826633
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdYMg2
_chemical_formula_sum 'Nd1 Y1 Mg2'
_cell_volume 113.72774292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69087000
_cell_length_b 7.69087000
_cell_length_c 7.69087000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdYMg2
_chemical_formula_sum 'Nd4 Y4 Mg8'
_cell_volume 454.91097163
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.139784529550378,
2.220162932309686,
5.438266329999999
],
[
0,
0,
0
],
[
4.709676794325567,
3.3302443984645294,
8.157399495
],
[
1.569892264775189,
1.110081466154843,
2.719133165
]
] | [
[
4.709676794325568,
0,
2.7191331649999997
],
[
1.5698922647751878,
4.440325864619372,
2.719133165
],
[
0,
0,
5.438266329999999
]
] | [
60,
39,
12,
12
] | [
1,
1,
1
] | -0.1116 | 0 | 0 | 225 | 225 | [
"Mg",
"Nd",
"Y"
] |
mp-8298 | mp-8298 | Sr4P2O | # generated using pymatgen
data_Sr4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72193054
_cell_length_b 8.72193054
_cell_length_c 8.72193054
_cell_angle_alpha 147.81641122
_cell_angle_beta 147.81641122
_cell_angle_gamma 46.15645407
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4P2O
_chemical_formula_sum 'Sr4 P2 O1'
_cell_volume 187.57990833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67592900 0.67592900 0.00000000 1
Sr Sr1 1 0.32407100 0.32407100 0.00000000 1
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1
Sr Sr3 1 0.00000000 0.50000000 0.50000000 1
P P4 1 0.86484300 0.86484300 0.00000000 1
P P5 1 0.13515700 0.13515700 0.00000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Sr4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83503800
_cell_length_b 4.83503800
_cell_length_c 16.04783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4P2O
_chemical_formula_sum 'Sr8 P4 O2'
_cell_volume 375.15981654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.82407100 1.0
Sr Sr1 1 0.00000000 0.00000000 0.67592900 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.32407100 1.0
Sr Sr5 1 0.50000000 0.50000000 0.17592900 1.0
Sr Sr6 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr7 1 0.50000000 0.00000000 0.50000000 1.0
P P8 1 0.50000000 0.50000000 0.63515700 1.0
P P9 1 0.00000000 0.00000000 0.86484300 1.0
P P10 1 0.00000000 0.00000000 0.13515700 1.0
P P11 1 0.50000000 0.50000000 0.36484300 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.878772044955379,
3.129200308428238,
1.2571728797467894
],
[
1.380213802604615,
1.5002804631146878,
4.784434495843146
],
[
2.3227978489055032,
5.938046962391643e-18,
-0.6700807913708293
],
[
4.4522907726855,
2.3147403857714632,
6.711688166424139
],
... | [
[
4.6455956978110065,
0,
-1.3401615827416586
],
[
-0.38660985025101247,
4.6294807715429265,
-1.340161581668407
],
[
0,
0,
8.72193054
]
] | [
38,
38,
38,
38,
15,
15,
8
] | [
1,
1,
1
] | -1.635718 | 1.2401 | 0 | 139 | 139 | [
"Sr",
"P",
"O"
] |
mp-30456 | mp-30456 | SrLiBi | # generated using pymatgen
data_SrLiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94864700
_cell_length_b 8.23367800
_cell_length_c 8.69123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiBi
_chemical_formula_sum 'Sr4 Li4 Bi4'
_cell_volume 354.12941097
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.49688300 0.70859100 1
Sr Sr1 1 0.25000000 0.50311700 0.29140900 1
Sr Sr2 1 0.75000000 0.99688300 0.79140900 1
Sr Sr3 1 0.25000000 0.00311700 0.20859100 1
Li Li4 1 0.75000000 0.33708500 0.07490700 1
Li Li5 1 0.25000000 0.66291500 0.92509300 1
Li Li6 1 0.75000000 0.83708500 0.42509300 1
Li Li7 1 0.25000000 0.16291500 0.57490700 1
Bi Bi8 1 0.75000000 0.72377300 0.09381300 1
Bi Bi9 1 0.25000000 0.27622700 0.90618700 1
Bi Bi10 1 0.75000000 0.22377300 0.40618700 1
Bi Bi11 1 0.25000000 0.77622700 0.59381300 1
| # generated using pymatgen
data_SrLiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94864700
_cell_length_b 8.23367800
_cell_length_c 8.69123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiBi
_chemical_formula_sum 'Sr4 Li4 Bi4'
_cell_volume 354.12941097
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.49688300 0.29140900 1.0
Sr Sr1 1 0.25000000 0.50311700 0.70859100 1.0
Sr Sr2 1 0.75000000 0.99688300 0.20859100 1.0
Sr Sr3 1 0.25000000 0.00311700 0.79140900 1.0
Li Li4 1 0.75000000 0.33708500 0.92509300 1.0
Li Li5 1 0.25000000 0.66291500 0.07490700 1.0
Li Li6 1 0.75000000 0.83708500 0.57490700 1.0
Li Li7 1 0.25000000 0.16291500 0.42509300 1.0
Bi Bi8 1 0.75000000 0.72377300 0.90618700 1.0
Bi Bi9 1 0.25000000 0.27622700 0.09381300 1.0
Bi Bi10 1 0.75000000 0.22377300 0.59381300 1.0
Bi Bi11 1 0.25000000 0.77622700 0.40618700 1.0
| [
[
3.7114852499999995,
4.091174625674,
6.158533025658
],
[
1.2371617499999998,
4.142503374326,
2.5327049743420003
],
[
3.7114852499999995,
8.208013625673999,
6.878323974342001
],
[
1.23716175,
0.025664374325999998,
1.812914025658
],
[
3.71148525,
... | [
[
4.948647,
0,
3.030172354330076e-16
],
[
-5.04167370395499e-16,
8.233678,
5.04167370395499e-16
],
[
0,
0,
8.691238
]
] | [
38,
38,
38,
38,
3,
3,
3,
3,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.827132 | 0.5541 | 0 | 62 | 62 | [
"Bi",
"Li",
"Sr"
] |
mp-1423 | mp-1423 | HoC2 | # generated using pymatgen
data_HoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02407153
_cell_length_b 4.02407153
_cell_length_c 4.02407153
_cell_angle_alpha 126.10321474
_cell_angle_beta 126.10321474
_cell_angle_gamma 79.71856646
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoC2
_chemical_formula_sum 'Ho1 C2'
_cell_volume 41.09227268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.60556800 0.60556800 0.00000000 1
C C2 1 0.39443200 0.39443200 0.00000000 1
| # generated using pymatgen
data_HoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64732000
_cell_length_b 3.64732000
_cell_length_c 6.17792201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoC2
_chemical_formula_sum 'Ho2 C4'
_cell_volume 82.18454555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.50000000 0.50000000 0.89443200 1.0
C C3 1 0.00000000 0.00000000 0.60556800 1.0
C C4 1 0.00000000 0.00000000 0.39443200 1.0
C C5 1 0.50000000 0.50000000 0.10556800 1.0
| [
[
0,
0,
0
],
[
1.4599913286136499,
1.9019694758690664,
-1.1522855403414505
],
[
0.9509539799456693,
1.2388330035701816,
1.870515435876732
]
] | [
[
3.2512760532851215,
0,
-1.6529208173409358
],
[
-0.8403307447258023,
3.1408024794392477,
-1.6529208171237826
],
[
0,
0,
4.02407153
]
] | [
67,
6,
6
] | [
1,
1,
1
] | -0.194985 | 0 | 0.074834 | 139 | 139 | [
"Ho",
"C"
] |
mp-1217458 | mp-1217458 | TbUTe6 | # generated using pymatgen
data_TbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.90674326
_cell_length_b 12.90674326
_cell_length_c 4.38883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.43018524
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbUTe6
_chemical_formula_sum 'Tb1 U1 Te6'
_cell_volume 244.88914849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16779100 0.83220900 0.50000000 1
U U1 1 0.83406300 0.16593700 0.00000000 1
Te Te2 1 0.42513500 0.57486500 0.00000000 1
Te Te3 1 0.57209700 0.42790300 0.50000000 1
Te Te4 1 0.70729200 0.29270800 0.00000000 1
Te Te5 1 0.29675000 0.70325000 0.50000000 1
Te Te6 1 0.07163300 0.92836700 0.00000000 1
Te Te7 1 0.92524000 0.07476000 0.50000000 1
| # generated using pymatgen
data_TbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38700000
_cell_length_b 25.43796999
_cell_length_c 4.38883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbUTe6
_chemical_formula_sum 'Tb2 U2 Te12'
_cell_volume 489.77829668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.83220900 0.50000000 1.0
Tb Tb1 1 0.50000000 0.33220900 0.50000000 1.0
U U2 1 0.50000000 0.66593700 0.00000000 1.0
U U3 1 0.00000000 0.16593700 0.00000000 1.0
Te Te4 1 0.00000000 0.57486500 0.00000000 1.0
Te Te5 1 0.50000000 0.92790300 0.50000000 1.0
Te Te6 1 0.50000000 0.79270800 0.00000000 1.0
Te Te7 1 0.00000000 0.70325000 0.50000000 1.0
Te Te8 1 0.00000000 0.92836700 0.00000000 1.0
Te Te9 1 0.50000000 0.57476000 0.50000000 1.0
Te Te10 1 0.50000000 0.07486500 0.00000000 1.0
Te Te11 1 0.00000000 0.42790300 0.50000000 1.0
Te Te12 1 0.00000000 0.29270800 0.00000000 1.0
Te Te13 1 0.50000000 0.20325000 0.50000000 1.0
Te Te14 1 0.50000000 0.42836700 0.00000000 1.0
Te Te15 1 0.00000000 0.07476000 0.50000000 1.0
| [
[
0.7253908622071578,
2.1944185,
4.206170729831391
],
[
3.6058053096118843,
6.630803091393394e-32,
8.001478143027331
],
[
1.837935551992895,
4.388837,
10.657248560571592
],
[
2.473278877270699,
2.1944185,
1.43453640353588
],
[
3.057751331789096,
... | [
[
4.323180994255691,
0,
-0.7455703038061033
],
[
1.6802963962892454e-15,
4.388837,
2.687387592014736e-16
],
[
0,
0,
12.90674326
]
] | [
65,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.046865 | 0 | 0.003087 | 38 | 38 | [
"Tb",
"Te",
"U"
] |
mp-288 | mp-288 | PtS | # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53412700
_cell_length_b 3.53412700
_cell_length_c 6.12247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS
_chemical_formula_sum 'Pt2 S2'
_cell_volume 76.46999127
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.50000000 1
Pt Pt1 1 0.00000000 0.50000000 0.00000000 1
S S2 1 0.00000000 0.00000000 0.75000000 1
S S3 1 0.00000000 0.00000000 0.25000000 1
| # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53412700
_cell_length_b 3.53412700
_cell_length_c 6.12247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS
_chemical_formula_sum 'Pt2 S2'
_cell_volume 76.46999127
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.00000000 1.0
S S2 1 0.00000000 0.00000000 0.75000000 1.0
S S3 1 0.00000000 0.00000000 0.25000000 1.0
| [
[
1.7670635,
0,
3.0612355
],
[
-1.0820143295825594e-16,
1.7670635,
1.0820143295825594e-16
],
[
0,
0,
4.59185325
],
[
0,
0,
1.53061775
]
] | [
[
3.534127,
0,
2.164028659165119e-16
],
[
-2.164028659165119e-16,
3.534127,
2.164028659165119e-16
],
[
0,
0,
6.122471
]
] | [
78,
78,
16,
16
] | [
1,
1,
1
] | -0.658748 | 0.4714 | 0 | 131 | 131 | [
"Pt",
"S"
] |
mp-1247083 | mp-1247083 | MgCrInS4 | # generated using pymatgen
data_MgCrInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51642019
_cell_length_b 7.47417114
_cell_length_c 7.47443490
_cell_angle_alpha 59.05459687
_cell_angle_beta 59.81265749
_cell_angle_gamma 59.81316862
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrInS4
_chemical_formula_sum 'Mg2 Cr2 In2 S8'
_cell_volume 293.91486141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87576500 0.87422000 0.87428400 1
Mg Mg1 1 0.12426100 0.12572800 0.12578500 1
Cr Cr2 1 0.49981400 0.50016200 0.99985500 1
Cr Cr3 1 0.49997500 0.99998900 0.50002700 1
In In4 1 0.50004500 0.49999200 0.49997700 1
In In5 1 0.00002900 0.49996700 0.50003600 1
S S6 1 0.71892700 0.74912700 0.74914000 1
S S7 1 0.27093900 0.23611900 0.72208900 1
S S8 1 0.27091600 0.72207300 0.23612900 1
S S9 1 0.71718700 0.25087300 0.25084300 1
S S10 1 0.72911200 0.27790500 0.76387800 1
S S11 1 0.28280500 0.74913700 0.74911700 1
S S12 1 0.28108100 0.25085000 0.25088300 1
S S13 1 0.72914700 0.76385300 0.27795900 1
| # generated using pymatgen
data_MgCrInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36724384
_cell_length_b 7.51642019
_cell_length_c 10.61537761
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrInS4
_chemical_formula_sum 'Mg4 Cr4 In4 S16'
_cell_volume 587.82972359
_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 0.75000000 0.87424750 1.0
Mg Mg1 1 0.00000000 0.25000000 0.12575250 1.0
Mg Mg2 1 0.50000000 0.25000000 0.37424750 1.0
Mg Mg3 1 0.50000000 0.75000000 0.62575250 1.0
Cr Cr4 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr5 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr6 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr7 1 0.75000000 0.25000000 0.75000000 1.0
In In8 1 0.50000000 0.50000000 0.00000000 1.0
In In9 1 0.50000000 0.00000000 0.00000000 1.0
In In10 1 0.00000000 0.00000000 0.50000000 1.0
In In11 1 0.00000000 0.50000000 0.50000000 1.0
S S12 1 0.00000000 0.46804350 0.74912900 1.0
S S13 1 0.74295300 0.25000000 0.97909950 1.0
S S14 1 0.25704700 0.25000000 0.97909950 1.0
S S15 1 0.50000000 0.46804350 0.75087100 1.0
S S16 1 0.74295300 0.75000000 0.02090050 1.0
S S17 1 0.50000000 0.53195650 0.24912900 1.0
S S18 1 0.00000000 0.53195650 0.25087100 1.0
S S19 1 0.25704700 0.75000000 0.02090050 1.0
S S20 1 0.50000000 0.96804350 0.24912900 1.0
S S21 1 0.24295300 0.75000000 0.47909950 1.0
S S22 1 0.75704700 0.75000000 0.47909950 1.0
S S23 1 0.00000000 0.96804350 0.25087100 1.0
S S24 1 0.24295300 0.25000000 0.52090050 1.0
S S25 1 0.00000000 0.03195650 0.74912900 1.0
S S26 1 0.50000000 0.03195650 0.75087100 1.0
S S27 1 0.75704700 0.25000000 0.52090050 1.0
| [
[
6.40875360818991,
2.3048762849828806,
11.108256231185258
],
[
2.142461935303596,
3.829238747587294,
3.691807382826968
],
[
6.409840853144933,
0.0010367100190357035,
7.366644554544606
],
[
3.2053966577543775,
0.000055209409298637876,
5.552465103269221
]... | [
[
6.410408625223478,
0,
3.630832288563903
],
[
2.1404566397103943,
6.1343788108590385,
3.6947362840143576
],
[
0,
0,
7.474209058230751
]
] | [
12,
12,
24,
24,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.122742 | 1.0711 | 0.028941 | 74 | 74 | [
"Cr",
"In",
"Mg",
"S"
] |
mp-12129 | mp-12129 | LuInPd2 | # generated using pymatgen
data_LuInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75199233
_cell_length_b 4.75199233
_cell_length_c 4.75199233
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInPd2
_chemical_formula_sum 'Lu1 In1 Pd2'
_cell_volume 75.87735700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LuInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72033200
_cell_length_b 6.72033200
_cell_length_c 6.72033200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInPd2
_chemical_formula_sum 'Lu4 In4 Pd8'
_cell_volume 303.50942818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.743564050912537,
1.9399927450198895,
4.75199233
],
[
0,
0,
0
],
[
1.3717820254562683,
0.9699963725099443,
2.375996165
],
[
4.115346076368805,
2.9099891175298334,
7.127988495
]
] | [
[
4.115346076368805,
0,
2.3759961650000005
],
[
1.3717820254562683,
3.879985490039777,
2.375996165
],
[
0,
0,
4.751992329999999
]
] | [
71,
49,
46,
46
] | [
1,
1,
1
] | -0.859177 | 0 | 0 | 225 | 225 | [
"In",
"Lu",
"Pd"
] |
mp-1223016 | mp-1223016 | LaCeF6 | # generated using pymatgen
data_LaCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21050632
_cell_length_b 4.21050632
_cell_length_c 7.42123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.94995672
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeF6
_chemical_formula_sum 'La1 Ce1 F6'
_cell_volume 111.63543073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67042300 0.32957700 0.00000000 1
Ce Ce1 1 0.32778400 0.67221600 0.50000000 1
F F2 1 0.00056100 0.99943900 0.00000000 1
F F3 1 0.99924500 0.00075500 0.50000000 1
F F4 1 0.66780700 0.33219300 0.67027400 1
F F5 1 0.33318700 0.66681300 0.82743900 1
F F6 1 0.33318700 0.66681300 0.17256100 1
F F7 1 0.66780700 0.33219300 0.32972600 1
| # generated using pymatgen
data_LaCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08580400
_cell_length_b 7.36340000
_cell_length_c 7.42123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeF6
_chemical_formula_sum 'La2 Ce2 F12'
_cell_volume 223.27086146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32957700 0.00000000 1.0
La La1 1 0.50000000 0.82957700 0.00000000 1.0
Ce Ce2 1 0.50000000 0.17221600 0.50000000 1.0
Ce Ce3 1 0.00000000 0.67221600 0.50000000 1.0
F F4 1 0.50000000 0.49943900 0.00000000 1.0
F F5 1 0.00000000 0.00075500 0.50000000 1.0
F F6 1 0.00000000 0.33219300 0.32972600 1.0
F F7 1 0.50000000 0.16681300 0.17256100 1.0
F F8 1 0.50000000 0.16681300 0.82743900 1.0
F F9 1 0.00000000 0.33219300 0.67027400 1.0
F F10 1 0.00000000 0.99943900 0.00000000 1.0
F F11 1 0.50000000 0.50075500 0.50000000 1.0
F F12 1 0.50000000 0.83219300 0.32972600 1.0
F F13 1 0.00000000 0.66681300 0.17256100 1.0
F F14 1 0.00000000 0.66681300 0.82743900 1.0
F F15 1 0.50000000 0.83219300 0.67027400 1.0
| [
[
7.694618973912044e-16,
2.426807281719034,
5.513995853224377e-16
],
[
2.0429020000147857,
1.2680952943576924,
3.710617
],
[
2.0429020000147857,
3.6775691324773043,
7.421234000000002
],
[
1.134924883391182e-15,
0.005559366999813746,
3.710616999999999
],
... | [
[
4.085804000029571,
0,
1.157414074516662e-15
],
[
-2.042902000014785,
3.681699999877167,
2.57819154378885e-16
],
[
0,
0,
7.421234
]
] | [
57,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.372922 | 0.1454 | 0.027305 | 38 | 38 | [
"Ce",
"F",
"La"
] |
mp-1185919 | mp-1185919 | MgPb | # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08662440
_cell_length_b 6.08662440
_cell_length_c 5.51728576
_cell_angle_alpha 73.89103283
_cell_angle_beta 73.89103283
_cell_angle_gamma 33.09740909
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb
_chemical_formula_sum 'Mg2 Pb2'
_cell_volume 106.83683290
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12824800 0.12824800 0.69951300 1
Mg Mg1 1 0.87175200 0.87175200 0.30048700 1
Pb Pb2 1 0.38162900 0.38162900 0.78868000 1
Pb Pb3 1 0.61837100 0.61837100 0.21132000 1
| # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66900800
_cell_length_b 3.46731000
_cell_length_c 5.51728576
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.82532017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb
_chemical_formula_sum 'Mg4 Pb4'
_cell_volume 213.67366575
_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 0.12824800 0.00000000 0.30048700 1.0
Mg Mg1 1 0.37175200 0.50000000 0.69951300 1.0
Mg Mg2 1 0.62824800 0.50000000 0.30048700 1.0
Mg Mg3 1 0.87175200 0.00000000 0.69951300 1.0
Pb Pb4 1 0.38162900 0.00000000 0.21132000 1.0
Pb Pb5 1 0.11837100 0.50000000 0.78868000 1.0
Pb Pb6 1 0.88162900 0.50000000 0.21132000 1.0
Pb Pb7 1 0.61837100 0.00000000 0.78868000 1.0
| [
[
2.5792394881091294,
3.6941981030112276,
2.593639613812546
],
[
0.28957205953008053,
1.5869018951463867,
0.9745360752007033
],
[
1.6965204912135343,
4.165097946546946,
-0.3770941929495456
],
[
1.1722910564256752,
1.1160020516106672,
3.9452698819627945
]... | [
[
3.323686946541624,
0,
-0.9875949170430541
],
[
-0.4548753989024144,
5.281099998157614,
-1.5308537939436968
],
[
0,
0,
6.086624400000001
]
] | [
12,
12,
82,
82
] | [
1,
1,
1
] | -0.017794 | 0 | 0.024526 | 12 | 12 | [
"Mg",
"Pb"
] |
mp-4860 | mp-4860 | Gd2CuO4 | # generated using pymatgen
data_Gd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52873428
_cell_length_b 5.52852498
_cell_length_c 6.59413986
_cell_angle_alpha 89.99838146
_cell_angle_beta 65.21766207
_cell_angle_gamma 89.99605749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CuO4
_chemical_formula_sum 'Gd4 Cu2 O8'
_cell_volume 182.99296130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15088900 0.50000000 0.69823100 1
Gd Gd1 1 0.34928600 0.00000000 0.30142700 1
Gd Gd2 1 0.84929000 0.50000000 0.30141800 1
Gd Gd3 1 0.65063500 0.00000000 0.69873300 1
Cu Cu4 1 0.49997700 0.50000200 0.00004100 1
Cu Cu5 1 0.99997800 0.00000100 0.00003700 1
O O6 1 0.99995500 0.24998100 0.50004200 1
O O7 1 0.50000900 0.75001400 0.50003800 1
O O8 1 0.50005600 0.24999000 0.49994600 1
O O9 1 0.00000200 0.75001400 0.49994900 1
O O10 1 0.24989600 0.75012300 0.00003600 1
O O11 1 0.75006600 0.24987500 0.00003100 1
O O12 1 0.24990200 0.24987400 0.00003700 1
O O13 1 0.75005900 0.75012600 0.00003200 1
| # generated using pymatgen
data_Gd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90933150
_cell_length_b 3.90933150
_cell_length_c 11.97372801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CuO4
_chemical_formula_sum 'Gd4 Cu2 O8'
_cell_volume 182.99296190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.34924550 1.0
Gd Gd1 1 0.50000000 0.50000000 0.15075450 1.0
Gd Gd2 1 0.50000000 0.50000000 0.84924550 1.0
Gd Gd3 1 0.00000000 0.00000000 0.65075450 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.25000000 1.0
O O7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.50000000 0.00000000 0.75000000 1.0
O O11 1 0.00000000 0.50000000 0.75000000 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
2.764527572935903,
4.262066162493423,
3.9582262791529046
],
[
0.00020314406926182362,
3.266183647534604,
6.114936122541417
],
[
2.7643095378640643,
0.7564625344086339,
4.956121108588972
],
[
0.00010906811019583875,
1.7536149555516334,
2.796465189776278
... | [
[
5.5285249776037935,
0,
0.00016277281376662873
],
[
0.00031218689231938445,
5.019392032331618,
2.317888320681634
],
[
0,
0,
6.594380343537051
]
] | [
64,
64,
64,
64,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059107 | 0 | 0 | 139 | 139 | [
"Gd",
"Cu",
"O"
] |
mp-1079601 | mp-1079601 | ThGaNi | # generated using pymatgen
data_ThGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04090647
_cell_length_b 7.04090647
_cell_length_c 4.03301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGaNi
_chemical_formula_sum 'Th3 Ga3 Ni3'
_cell_volume 173.14809095
_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
Th Th0 1 0.00000000 0.41801700 0.50000000 1
Th Th1 1 0.58198300 0.58198300 0.50000000 1
Th Th2 1 0.41801700 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.76334200 0.00000000 1
Ga Ga4 1 0.23665800 0.23665800 0.00000000 1
Ga Ga5 1 0.76334200 0.00000000 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ThGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04090647
_cell_length_b 7.04090647
_cell_length_c 4.03301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGaNi
_chemical_formula_sum 'Th3 Ga3 Ni3'
_cell_volume 173.14809878
_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
Th Th0 1 0.00000000 0.41801700 0.50000000 1.0
Th Th1 1 0.58198300 0.58198300 0.50000000 1.0
Th Th2 1 0.41801700 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.76334200 0.00000000 1.0
Ga Ga4 1 0.23665800 0.23665800 0.00000000 1.0
Ga Ga5 1 0.76334200 0.00000000 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.016508,
2.759315152089304e-16,
2.943218599869991
],
[
2.016508000000001,
2.548901963880479,
5.569297364916893
],
[
2.0165080000000013,
3.548701635687191,
2.0488442063470016
],
[
3.379521187541387e-31,
8.611293884519363e-16,
5.37461962662274
],
[
... | [
[
4.033016,
0,
2.4695100676550306e-16
],
[
2.334509427976908e-15,
6.0976035995676705,
-3.5204527688661154
],
[
0,
0,
7.04090647
]
] | [
90,
90,
90,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.639901 | 0 | 0 | 189 | 189 | [
"Ga",
"Ni",
"Th"
] |
mp-754375 | mp-754375 | NaTi2O3 | # generated using pymatgen
data_NaTi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05762978
_cell_length_b 3.05762978
_cell_length_c 7.80134200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999521
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2O3
_chemical_formula_sum 'Na1 Ti2 O3'
_cell_volume 63.16402091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.33333300 0.66666700 0.14812500 1
Ti Ti2 1 0.66666700 0.33333300 0.85187500 1
O O3 1 0.33333300 0.66666700 0.70563200 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.66666700 0.33333300 0.29436800 1
| # generated using pymatgen
data_NaTi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05762978
_cell_length_b 3.05762978
_cell_length_c 7.80134200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2O3
_chemical_formula_sum 'Na1 Ti2 O3'
_cell_volume 63.16401791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.14812500 1.0
Ti Ti2 1 0.66666667 0.33333333 0.85187500 1.0
O O3 1 0.33333333 0.66666667 0.70563200 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.66666667 0.33333333 0.29436800 1.0
| [
[
0,
0,
3.900671
],
[
1.5288150006874572,
0.8826616669807958,
6.6457682162500005
],
[
-1.1315504094370267e-16,
1.7653233339615917,
1.15557378375
],
[
1.5288150006874572,
0.8826616669807958,
2.2964654418559993
],
[
0,
0,
0
],
[
-1.13... | [
[
3.057630001374915,
0,
8.661560853702512e-16
],
[
-1.5288150006874577,
2.6479850009423873,
1.8722582615273126e-16
],
[
0,
0,
7.801342
]
] | [
11,
22,
22,
8,
8,
8
] | [
1,
1,
1
] | -2.778575 | 0 | 0.054207 | 164 | 164 | [
"Na",
"Ti",
"O"
] |
mp-753612 | mp-753612 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79600900
_cell_length_b 5.27785606
_cell_length_c 10.57562800
_cell_angle_alpha 89.99993205
_cell_angle_beta 90.00000000
_cell_angle_gamma 68.92489323
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O2F3
_chemical_formula_sum 'Li2 Mn4 O4 F6'
_cell_volume 197.70776067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83106100 0.33796900 0.24999800 1
Li Li1 1 0.16893800 0.66203200 0.74999900 1
Mn Mn2 1 0.84396200 0.31196900 0.94192400 1
Mn Mn3 1 0.15604600 0.68801800 0.44192700 1
Mn Mn4 1 0.84395900 0.31197200 0.55807800 1
Mn Mn5 1 0.15603700 0.68803500 0.05807900 1
O O6 1 0.69157300 0.61694100 0.44305000 1
O O7 1 0.69156400 0.61695700 0.05695800 1
O O8 1 0.30843700 0.38304300 0.55695700 1
O O9 1 0.30842700 0.38306100 0.94305000 1
F F10 1 0.75062600 0.49868000 0.74999600 1
F F11 1 0.24937200 0.50132100 0.24999600 1
F F12 1 0.97192700 0.05617200 0.12026500 1
F F13 1 0.97194400 0.05614700 0.37972800 1
F F14 1 0.02807300 0.94382800 0.62026500 1
F F15 1 0.02805400 0.94385600 0.87972900 1
| # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79600900
_cell_length_b 9.84963900
_cell_length_c 10.57562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O2F3
_chemical_formula_sum 'Li4 Mn8 O8 F12'
_cell_volume 395.41552143
_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 0.50000000 0.16893850 0.75000000 1.0
Li Li1 1 0.00000000 0.33106150 0.25000000 1.0
Li Li2 1 0.00000000 0.66893850 0.75000000 1.0
Li Li3 1 0.50000000 0.83106150 0.25000000 1.0
Mn Mn4 1 0.50000000 0.15593850 0.44192550 1.0
Mn Mn5 1 0.00000000 0.34406150 0.94192550 1.0
Mn Mn6 1 0.50000000 0.15593850 0.05807450 1.0
Mn Mn7 1 0.00000000 0.34406150 0.55807450 1.0
Mn Mn8 1 0.00000000 0.65593850 0.44192550 1.0
Mn Mn9 1 0.50000000 0.84406150 0.94192550 1.0
Mn Mn10 1 0.00000000 0.65593850 0.05807450 1.0
Mn Mn11 1 0.50000000 0.84406150 0.55807450 1.0
O O12 1 0.50000000 0.30842450 0.94305150 1.0
O O13 1 0.50000000 0.30842450 0.55694850 1.0
O O14 1 0.00000000 0.19157550 0.05694850 1.0
O O15 1 0.00000000 0.19157550 0.44305150 1.0
O O16 1 0.00000000 0.80842450 0.94305150 1.0
O O17 1 0.00000000 0.80842450 0.55694850 1.0
O O18 1 0.50000000 0.69157550 0.05694850 1.0
O O19 1 0.50000000 0.69157550 0.44305150 1.0
F F20 1 0.50000000 0.24929400 0.25000000 1.0
F F21 1 0.00000000 0.25070600 0.75000000 1.0
F F22 1 0.50000000 0.02804000 0.62026650 1.0
F F23 1 0.50000000 0.02804000 0.87973350 1.0
F F24 1 0.00000000 0.47196000 0.12026650 1.0
F F25 1 0.00000000 0.47196000 0.37973350 1.0
F F26 1 0.00000000 0.74929400 0.25000000 1.0
F F27 1 0.50000000 0.75070600 0.75000000 1.0
F F28 1 0.00000000 0.52804000 0.62026650 1.0
F F29 1 0.00000000 0.52804000 0.87973350 1.0
F F30 1 0.50000000 0.97196000 0.12026650 1.0
F F31 1 0.50000000 0.97196000 0.37973350 1.0
| [
[
0.0001278814033074172,
1.6644363210564628,
2.643887964186558
],
[
1.8977420544274552,
3.260388102168104,
7.93171456821557
],
[
-0.0002444741708593759,
1.5363910140979309,
9.961439780973281
],
[
1.8981220038769457,
3.3883644616536586,
4.673659861653217
... | [
[
3.796009,
0,
2.3243851356922726e-16
],
[
-1.8981371660320725,
4.924819498405069,
0.000006259279869037181
],
[
0,
0,
10.575628
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.559237 | 0.6339 | 0.022557 | 63 | 63 | [
"F",
"Li",
"Mn",
"O"
] |
mp-8608 | mp-8608 | K(Cu2As)2 | # generated using pymatgen
data_K(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98203627
_cell_length_b 8.98203627
_cell_length_c 8.98203609
_cell_angle_alpha 26.55381939
_cell_angle_beta 26.55381939
_cell_angle_gamma 26.55381645
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(Cu2As)2
_chemical_formula_sum 'K1 Cu4 As2'
_cell_volume 127.65631412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.14552800 0.14552800 0.14552800 1
Cu Cu2 1 0.85447200 0.85447200 0.85447200 1
Cu Cu3 1 0.44594400 0.44594400 0.44594400 1
Cu Cu4 1 0.55405600 0.55405600 0.55405600 1
As As5 1 0.24156200 0.24156200 0.24156200 1
As As6 1 0.75843800 0.75843800 0.75843800 1
| # generated using pymatgen
data_K(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558420
_cell_length_b 4.12558420
_cell_length_c 25.98136704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(Cu2As)2
_chemical_formula_sum 'K3 Cu12 As6'
_cell_volume 382.96892998
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu3 1 0.33333333 0.66666667 0.81219467 1.0
Cu Cu4 1 0.00000000 0.00000000 0.85447200 1.0
Cu Cu5 1 0.66666667 0.33333333 0.77927733 1.0
Cu Cu6 1 0.66666667 0.33333333 0.88738933 1.0
Cu Cu7 1 0.00000000 0.00000000 0.14552800 1.0
Cu Cu8 1 0.66666667 0.33333333 0.18780533 1.0
Cu Cu9 1 0.33333333 0.66666667 0.11261067 1.0
Cu Cu10 1 0.33333333 0.66666667 0.22072267 1.0
Cu Cu11 1 0.66666667 0.33333333 0.47886133 1.0
Cu Cu12 1 0.33333333 0.66666667 0.52113867 1.0
Cu Cu13 1 0.00000000 0.00000000 0.44594400 1.0
Cu Cu14 1 0.00000000 0.00000000 0.55405600 1.0
As As15 1 0.33333333 0.66666667 0.90822867 1.0
As As16 1 0.00000000 0.00000000 0.75843800 1.0
As As17 1 0.00000000 0.00000000 0.24156200 1.0
As As18 1 0.66666667 0.33333333 0.09177133 1.0
As As19 1 0.66666667 0.33333333 0.57489533 1.0
As As20 1 0.33333333 0.66666667 0.42510467 1.0
| [
[
0,
0,
0
],
[
0.8602431218454252,
0.5151035897301415,
5.336390063012525
],
[
5.050943191753506,
3.024446117062651,
5.540588700075029
],
[
2.6360580694315616,
1.5784409544460052,
6.792655189050476
],
[
3.275128244167369,
1.9611087523467872,
... | [
[
4.015313783269554,
0,
0.9474713365437759
],
[
1.8958725303293769,
3.539549706792793,
0.9474713365437759
],
[
0,
0,
8.98203609
]
] | [
19,
29,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.185365 | 0 | 0 | 166 | 166 | [
"K",
"Cu",
"As"
] |
mp-1519374 | mp-1519374 | Eu2ZrFeO6 | # generated using pymatgen
data_Eu2ZrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73955487
_cell_length_b 5.73955487
_cell_length_c 5.73955487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrFeO6
_chemical_formula_sum 'Eu2 Zr1 Fe1 O6'
_cell_volume 133.69637699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 -0.00000000 0.00000000 -0.00000000 1
O O4 1 0.75551338 0.24448662 0.24448662 1
O O5 1 0.24448662 0.75551338 0.75551338 1
O O6 1 0.75551338 0.24448662 0.75551338 1
O O7 1 0.24448662 0.75551338 0.24448662 1
O O8 1 0.75551338 0.75551338 0.24448662 1
O O9 1 0.24448662 0.24448662 0.75551338 1
| # generated using pymatgen
data_Eu2ZrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11695634
_cell_length_b 8.11695634
_cell_length_c 8.11695634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrFeO6
_chemical_formula_sum 'Eu8 Zr4 Fe4 O24'
_cell_volume 534.78550778
_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
Zr Zr8 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24448662 0.00000000 1.0
O O17 1 0.00000000 0.75551338 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25551338 1.0
O O19 1 0.00000000 0.50000000 0.74448662 1.0
O O20 1 0.75551338 0.00000000 0.00000000 1.0
O O21 1 0.74448662 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74448662 0.50000000 1.0
O O23 1 0.00000000 0.25551338 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75551338 1.0
O O25 1 0.00000000 0.00000000 0.24448662 1.0
O O26 1 0.75551338 0.50000000 0.50000000 1.0
O O27 1 0.74448662 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24448662 0.50000000 1.0
O O29 1 0.50000000 0.75551338 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75551338 1.0
O O31 1 0.50000000 0.50000000 0.24448662 1.0
O O32 1 0.25551338 0.00000000 0.50000000 1.0
O O33 1 0.24448662 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74448662 0.00000000 1.0
O O35 1 0.50000000 0.25551338 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25551338 1.0
O O37 1 0.50000000 0.00000000 0.74448662 1.0
O O38 1 0.25551338 0.50000000 0.00000000 1.0
O O39 1 0.24448662 0.00000000 0.00000000 1.0
| [
[
4.970600323834692,
3.5147451955515585,
8.609332304999999
],
[
1.6568667746115655,
1.1715817318505186,
2.8697774350000014
],
[
3.313733549223128,
2.3431634637010386,
5.73955487
],
[
0,
0,
0
],
[
2.4670302896417304,
3.540582696706558,
4.273... | [
[
4.970600323834691,
0,
2.8697774350000005
],
[
1.6568667746115637,
4.686326927402079,
2.8697774350000005
],
[
0,
0,
5.739554869999999
]
] | [
63,
63,
40,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.973863 | 0 | 0.071336 | 225 | 225 | [
"Eu",
"Fe",
"O",
"Zr"
] |
mp-27254 | mp-27254 | Ba(TeO3)2 | # generated using pymatgen
data_Ba(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15062744
_cell_length_b 7.15062744
_cell_length_c 7.46171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.34659434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(TeO3)2
_chemical_formula_sum 'Ba2 Te4 O12'
_cell_volume 277.45318968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72207700 0.27792300 0.75000000 1
Ba Ba1 1 0.27792300 0.72207700 0.25000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.58479100 0.41520900 0.25000000 1
Te Te5 1 0.41520900 0.58479100 0.75000000 1
O O6 1 0.86842300 0.65831500 0.04475400 1
O O7 1 0.65831500 0.86842300 0.95524600 1
O O8 1 0.13157700 0.34168500 0.54475400 1
O O9 1 0.34168500 0.13157700 0.45524600 1
O O10 1 0.13157700 0.34168500 0.95524600 1
O O11 1 0.34168500 0.13157700 0.04475400 1
O O12 1 0.04841600 0.95158400 0.75000000 1
O O13 1 0.95158400 0.04841600 0.25000000 1
O O14 1 0.27408900 0.72591100 0.75000000 1
O O15 1 0.72591100 0.27408900 0.25000000 1
O O16 1 0.65831500 0.86842300 0.54475400 1
O O17 1 0.86842300 0.65831500 0.45524600 1
| # generated using pymatgen
data_Ba(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66291800
_cell_length_b 13.13229800
_cell_length_c 7.46171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(TeO3)2
_chemical_formula_sum 'Ba4 Te8 O24'
_cell_volume 554.90637964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.27792300 0.25000000 1.0
Ba Ba1 1 0.50000000 0.22207700 0.75000000 1.0
Ba Ba2 1 0.50000000 0.77792300 0.25000000 1.0
Ba Ba3 1 0.00000000 0.72207700 0.75000000 1.0
Te Te4 1 0.00000000 0.00000000 0.50000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
Te Te6 1 0.00000000 0.41520900 0.75000000 1.0
Te Te7 1 0.50000000 0.08479100 0.25000000 1.0
Te Te8 1 0.50000000 0.50000000 0.50000000 1.0
Te Te9 1 0.50000000 0.50000000 0.00000000 1.0
Te Te10 1 0.50000000 0.91520900 0.75000000 1.0
Te Te11 1 0.00000000 0.58479100 0.25000000 1.0
O O12 1 0.26336900 0.39494600 0.54475400 1.0
O O13 1 0.76336900 0.10505400 0.45524600 1.0
O O14 1 0.23663100 0.10505400 0.04475400 1.0
O O15 1 0.73663100 0.39494600 0.95524600 1.0
O O16 1 0.23663100 0.10505400 0.45524600 1.0
O O17 1 0.73663100 0.39494600 0.54475400 1.0
O O18 1 0.50000000 0.45158400 0.25000000 1.0
O O19 1 0.00000000 0.04841600 0.75000000 1.0
O O20 1 0.50000000 0.22591100 0.25000000 1.0
O O21 1 0.00000000 0.27408900 0.75000000 1.0
O O22 1 0.76336900 0.10505400 0.04475400 1.0
O O23 1 0.26336900 0.39494600 0.95524600 1.0
O O24 1 0.76336900 0.89494600 0.54475400 1.0
O O25 1 0.26336900 0.60505400 0.45524600 1.0
O O26 1 0.73663100 0.60505400 0.04475400 1.0
O O27 1 0.23663100 0.89494600 0.95524600 1.0
O O28 1 0.73663100 0.60505400 0.45524600 1.0
O O29 1 0.23663100 0.89494600 0.54475400 1.0
O O30 1 0.00000000 0.95158400 0.25000000 1.0
O O31 1 0.50000000 0.54841600 0.75000000 1.0
O O32 1 0.00000000 0.72591100 0.25000000 1.0
O O33 1 0.50000000 0.77408900 0.75000000 1.0
O O34 1 0.26336900 0.60505400 0.04475400 1.0
O O35 1 0.76336900 0.89494600 0.95524600 1.0
| [
[
-1.9663831230227087e-15,
3.649767658031914,
1.8654290000000016
],
[
2.8314590006524827,
2.9163813437274118,
5.596287000000001
],
[
0,
0,
0
],
[
0,
0,
3.730858
],
[
-1.5473645051374522e-15,
5.452648321742977,
5.596287000000001
],
[
... | [
[
5.662918001304965,
0,
1.6041741105292117e-15
],
[
-2.8314590006524845,
6.566149001759326,
4.3784965031456166e-16
],
[
0,
0,
7.461716
]
] | [
56,
56,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.997904 | 1.827 | 0.000417 | 63 | 63 | [
"Ba",
"O",
"Te"
] |
mp-1256211 | mp-1256211 | MgTiSiO5 | # generated using pymatgen
data_MgTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43113226
_cell_length_b 7.09398516
_cell_length_c 8.59424786
_cell_angle_alpha 92.32240425
_cell_angle_beta 144.89317564
_cell_angle_gamma 74.77320118
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiSiO5
_chemical_formula_sum 'Mg2 Ti2 Si2 O10'
_cell_volume 174.44035550
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44599500 0.29766900 0.16004800 1
Mg Mg1 1 0.54058500 0.73751200 0.84623700 1
Ti Ti2 1 0.50608200 0.50087600 0.51311000 1
Ti Ti3 1 0.49484100 0.00217800 0.48999100 1
Si Si4 1 0.48906900 0.23090200 0.81112000 1
Si Si5 1 0.51367200 0.74497700 0.18903800 1
O O6 1 0.16904600 0.15511900 0.52619500 1
O O7 1 0.68172900 0.37971600 0.81122300 1
O O8 1 0.82448000 0.82571600 0.46834400 1
O O9 1 0.32713400 0.59523300 0.19388000 1
O O10 1 0.82439000 0.60375100 0.19881800 1
O O11 1 0.11233500 0.93350500 0.89382700 1
O O12 1 0.18712000 0.36800600 0.80788500 1
O O13 1 0.89027900 0.02609300 0.09180800 1
O O14 1 0.52617800 0.73654600 0.60162500 1
O O15 1 0.46769500 0.24024800 0.39883000 1
| # generated using pymatgen
data_MgTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19499400
_cell_length_b 5.43113226
_cell_length_c 7.09398516
_cell_angle_alpha 105.22679882
_cell_angle_beta 101.97829520
_cell_angle_gamma 107.93413330
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiSiO5
_chemical_formula_sum 'Mg2 Ti2 Si2 O10'
_cell_volume 174.44035569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83995200 0.71405300 0.29766900 1.0
Mg Mg1 1 0.15376300 0.30565200 0.73751200 1.0
Ti Ti2 1 0.48689000 0.00702800 0.50087600 1.0
Ti Ti3 1 0.51000900 0.99515000 0.00217800 1.0
Si Si4 1 0.18888000 0.32205100 0.23090200 1.0
Si Si5 1 0.81096200 0.67536600 0.74497700 1.0
O O6 1 0.47380500 0.35714900 0.15511900 1.0
O O7 1 0.18877700 0.12949400 0.37971600 1.0
O O8 1 0.53165600 0.64386400 0.82571600 1.0
O O9 1 0.80612000 0.86674600 0.59523300 1.0
O O10 1 0.80118200 0.37442800 0.60375100 1.0
O O11 1 0.10617300 0.78149200 0.93350500 1.0
O O12 1 0.19211500 0.62076500 0.36800600 1.0
O O13 1 0.90819200 0.20152900 0.02609300 1.0
O O14 1 0.39837500 0.07544700 0.73654600 1.0
O O15 1 0.60117000 0.93113500 0.24024800 1.0
| [
[
2.831695586058737,
3.4551169724994892,
0.18749381099300608
],
[
0.16636270064459718,
1.4789706266599458,
4.630122944860469
],
[
2.4601744549335307,
0.03400666628769351,
3.0182293248885044
],
[
0.5893329060645701,
4.815272332982099,
-1.9539453865098473
... | [
[
5.081879712090896,
0,
-1.0781749436439765
],
[
-2.0122308034157617,
4.838740223063959,
-1.4264353729140395
],
[
0,
0,
7.09398516
]
] | [
12,
12,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.269903 | 2.8926 | 0.066908 | 1 | 1 | [
"Mg",
"O",
"Si",
"Ti"
] |
mp-21492 | mp-21492 | CeInNi | # generated using pymatgen
data_CeInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34040594
_cell_length_b 7.34040594
_cell_length_c 4.02621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999945
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInNi
_chemical_formula_sum 'Ce3 In3 Ni3'
_cell_volume 187.87441644
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58446000 0.00000000 1
Ce Ce1 1 0.41554000 0.41554000 0.00000000 1
Ce Ce2 1 0.58446000 0.00000000 0.00000000 1
In In3 1 0.75208100 0.75208100 0.50000000 1
In In4 1 0.00000000 0.24791900 0.50000000 1
In In5 1 0.24791900 0.00000000 0.50000000 1
Ni Ni6 1 0.33333300 0.66666700 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
Ni Ni8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_CeInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34040594
_cell_length_b 7.34040594
_cell_length_c 4.02621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInNi
_chemical_formula_sum 'Ce3 In3 Ni3'
_cell_volume 187.87441544
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58446000 0.00000000 1.0
Ce Ce1 1 0.41554000 0.41554000 0.00000000 1.0
Ce Ce2 1 0.58446000 0.00000000 0.00000000 1.0
In In3 1 0.75208100 0.75208100 0.50000000 1.0
In In4 1 0.00000000 0.24791900 0.50000000 1.0
In In5 1 0.24791900 0.00000000 0.50000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.50000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
2.433812719486584e-15,
6.356978053361612,
0.6199706246697947
],
[
1.4224661820311286e-15,
3.715399393067727,
5.195319076488528
],
[
4.026214000000001,
2.6415786602938844,
1.525116116796466
],
[
2.013107,
1.5760156420113567,
6.4304928747519075
],
[
... | [
[
4.026214,
0,
2.465345043891131e-16
],
[
2.433812719486584e-15,
6.356978053361612,
-3.6702030310226066
],
[
0,
0,
7.340405940000001
]
] | [
58,
58,
58,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.448966 | 0 | 0 | 189 | 189 | [
"Ce",
"In",
"Ni"
] |
mp-755391 | mp-755391 | BaNa2O2 | # generated using pymatgen
data_BaNa2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87010363
_cell_length_b 6.87010363
_cell_length_c 7.87332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.84656556
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2O2
_chemical_formula_sum 'Ba2 Na4 O4'
_cell_volume 197.76519734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80710900 0.19289100 0.06650000 1
Ba Ba1 1 0.19289100 0.80710900 0.56650000 1
Na Na2 1 0.94364000 0.05636000 0.61006200 1
Na Na3 1 0.57582000 0.42418000 0.85678600 1
Na Na4 1 0.05636000 0.94364000 0.11006200 1
Na Na5 1 0.42418000 0.57582000 0.35678600 1
O O6 1 0.81161200 0.18838800 0.41139800 1
O O7 1 0.54445000 0.45555000 0.57014500 1
O O8 1 0.45555000 0.54445000 0.07014500 1
O O9 1 0.18838800 0.81161200 0.91139800 1
| # generated using pymatgen
data_BaNa2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80499600
_cell_length_b 13.20285200
_cell_length_c 7.87332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2O2
_chemical_formula_sum 'Ba4 Na8 O8'
_cell_volume 395.53039480
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.19289100 0.93350000 1.0
Ba Ba1 1 0.50000000 0.30710900 0.43350000 1.0
Ba Ba2 1 0.50000000 0.69289100 0.93350000 1.0
Ba Ba3 1 0.00000000 0.80710900 0.43350000 1.0
Na Na4 1 0.00000000 0.05636000 0.38993800 1.0
Na Na5 1 0.00000000 0.42418000 0.14321400 1.0
Na Na6 1 0.50000000 0.44364000 0.88993800 1.0
Na Na7 1 0.50000000 0.07582000 0.64321400 1.0
Na Na8 1 0.50000000 0.55636000 0.38993800 1.0
Na Na9 1 0.50000000 0.92418000 0.14321400 1.0
Na Na10 1 0.00000000 0.94364000 0.88993800 1.0
Na Na11 1 0.00000000 0.57582000 0.64321400 1.0
O O12 1 0.00000000 0.18838800 0.58860200 1.0
O O13 1 0.00000000 0.45555000 0.42985500 1.0
O O14 1 0.50000000 0.04445000 0.92985500 1.0
O O15 1 0.50000000 0.31161200 0.08860200 1.0
O O16 1 0.50000000 0.68838800 0.58860200 1.0
O O17 1 0.50000000 0.95555000 0.42985500 1.0
O O18 1 0.00000000 0.54445000 0.92985500 1.0
O O19 1 0.00000000 0.81161200 0.08860200 1.0
| [
[
-6.467957049564057e-16,
2.5467113254958833,
7.34974422
],
[
1.9024980002643328,
4.054714675447351,
3.41308422
],
[
-1.910604603768215e-16,
0.7441127388263209,
3.070106654159999
],
[
-1.0693334158425998e-15,
5.600385762160202,
1.1275696504800004
],
[
... | [
[
3.8049960005286665,
0,
1.0778676423195076e-15
],
[
-1.902498000264335,
6.601426000943234,
4.206725210145056e-16
],
[
0,
0,
7.87332
]
] | [
56,
56,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.931028 | 1.5213 | 0.061536 | 36 | 36 | [
"Ba",
"Na",
"O"
] |
mp-1111927 | mp-1111927 | K2LiCrF6 | # generated using pymatgen
data_K2LiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73918128
_cell_length_b 5.73918128
_cell_length_c 5.73918128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiCrF6
_chemical_formula_sum 'K2 Li1 Cr1 F6'
_cell_volume 133.67027143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75909100 0.24090900 0.24090900 1
F F5 1 0.24090900 0.75909100 0.75909100 1
F F6 1 0.24090900 0.75909100 0.24090900 1
F F7 1 0.75909100 0.24090900 0.75909100 1
F F8 1 0.24090900 0.24090900 0.75909100 1
F F9 1 0.75909100 0.75909100 0.24090900 1
| # generated using pymatgen
data_K2LiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11642800
_cell_length_b 8.11642800
_cell_length_c 8.11642800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiCrF6
_chemical_formula_sum 'K8 Li4 Cr4 F24'
_cell_volume 534.68108635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24090900 0.00000000 1.0
F F17 1 0.00000000 0.75909100 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.74090900 1.0
F F19 1 0.00000000 0.50000000 0.25909100 1.0
F F20 1 0.74090900 0.50000000 0.00000000 1.0
F F21 1 0.75909100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74090900 0.50000000 1.0
F F23 1 0.00000000 0.25909100 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.24090900 1.0
F F25 1 0.00000000 0.00000000 0.75909100 1.0
F F26 1 0.74090900 0.00000000 0.50000000 1.0
F F27 1 0.75909100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24090900 0.50000000 1.0
F F29 1 0.50000000 0.75909100 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.24090900 1.0
F F31 1 0.50000000 0.50000000 0.75909100 1.0
F F32 1 0.24090900 0.50000000 0.50000000 1.0
F F33 1 0.25909100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74090900 0.00000000 1.0
F F35 1 0.50000000 0.25909100 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.74090900 1.0
F F37 1 0.50000000 0.00000000 0.25909100 1.0
F F38 1 0.24090900 0.00000000 0.00000000 1.0
F F39 1 0.25909100 0.50000000 0.00000000 1.0
| [
[
4.970276785404091,
3.5145164193333076,
8.608771919999999
],
[
1.6567589284680295,
1.1715054731111,
2.8695906399999984
],
[
3.3135178569360604,
2.3430109462222046,
5.739181279999999
],
[
0,
0,
0
],
[
2.4550152018646396,
3.5571170443575197,
... | [
[
4.970276785404092,
0,
2.8695906399999997
],
[
1.6567589284680295,
4.686021892444411,
2.8695906399999993
],
[
0,
0,
5.73918128
]
] | [
19,
19,
3,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.14939 | 4.1685 | 0 | 225 | 225 | [
"Cr",
"F",
"K",
"Li"
] |
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