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-1189879 | mp-1189879 | CdCu2SiSe4 | # generated using pymatgen
data_CdCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62962200
_cell_length_b 6.85525400
_cell_length_c 8.10158500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiSe4
_chemical_formula_sum 'Cd2 Cu4 Si2 Se8'
_cell_volume 368.19875082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62865500 0.34810200 0.50000000 1
Cd Cd1 1 0.12865500 0.65189800 0.00000000 1
Cu Cu2 1 0.13078600 0.17573500 0.24901000 1
Cu Cu3 1 0.13078600 0.17573500 0.75099000 1
Cu Cu4 1 0.63078600 0.82426500 0.25099000 1
Cu Cu5 1 0.63078600 0.82426500 0.74901000 1
Si Si6 1 0.12105800 0.67724400 0.50000000 1
Si Si7 1 0.62105800 0.32275600 0.00000000 1
Se Se8 1 0.03242900 0.35047900 0.50000000 1
Se Se9 1 0.53242900 0.64952100 0.00000000 1
Se Se10 1 0.47080400 0.70541000 0.50000000 1
Se Se11 1 0.97080400 0.29459000 0.00000000 1
Se Se12 1 0.49524100 0.15679200 0.22777300 1
Se Se13 1 0.49524100 0.15679200 0.77222700 1
Se Se14 1 0.99524100 0.84320800 0.27222700 1
Se Se15 1 0.99524100 0.84320800 0.72777300 1
| # generated using pymatgen
data_CdCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62962200
_cell_length_b 6.85525400
_cell_length_c 8.10158500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiSe4
_chemical_formula_sum 'Cd2 Cu4 Si2 Se8'
_cell_volume 368.19875082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62865500 0.34810200 0.50000000 1.0
Cd Cd1 1 0.12865500 0.65189800 0.00000000 1.0
Cu Cu2 1 0.13078600 0.17573500 0.75099000 1.0
Cu Cu3 1 0.13078600 0.17573500 0.24901000 1.0
Cu Cu4 1 0.63078600 0.82426500 0.74901000 1.0
Cu Cu5 1 0.63078600 0.82426500 0.25099000 1.0
Si Si6 1 0.12105800 0.67724400 0.50000000 1.0
Si Si7 1 0.62105800 0.32275600 0.00000000 1.0
Se Se8 1 0.03242900 0.35047900 0.50000000 1.0
Se Se9 1 0.53242900 0.64952100 0.00000000 1.0
Se Se10 1 0.47080400 0.70541000 0.50000000 1.0
Se Se11 1 0.97080400 0.29459000 0.00000000 1.0
Se Se12 1 0.49524100 0.15679200 0.77222700 1.0
Se Se13 1 0.49524100 0.15679200 0.22777300 1.0
Se Se14 1 0.99524100 0.84320800 0.72777300 1.0
Se Se15 1 0.99524100 0.84320800 0.27222700 1.0
| [
[
4.16774501841,
2.3863276279080003,
4.0507925
],
[
0.8529340184099997,
4.4689263720920005,
3.2586996463686786e-16
],
[
0.867061742892,
1.20470806169,
2.0173756808500003
],
[
0.867061742892,
1.20470806169,
6.08420931915
],
[
4.181872742892,
5.6... | [
[
6.629622,
0,
4.0594726809284373e-16
],
[
-4.197632434221045e-16,
6.855254,
4.197632434221045e-16
],
[
0,
0,
8.101585
]
] | [
48,
48,
29,
29,
29,
29,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.614439 | 0.3445 | 0 | 31 | 31 | [
"Cd",
"Cu",
"Se",
"Si"
] |
mp-1730 | mp-1730 | BaGe | # generated using pymatgen
data_BaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60036809
_cell_length_b 6.60036809
_cell_length_c 4.36416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.56766543
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe
_chemical_formula_sum 'Ba2 Ge2'
_cell_volume 135.44865994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13681100 0.86318900 0.25000000 1
Ba Ba1 1 0.86318900 0.13681100 0.75000000 1
Ge Ge2 1 0.43584700 0.56415300 0.25000000 1
Ge Ge3 1 0.56415300 0.43584700 0.75000000 1
| # generated using pymatgen
data_BaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09768000
_cell_length_b 12.17674400
_cell_length_c 4.36416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe
_chemical_formula_sum 'Ba4 Ge4'
_cell_volume 270.89731969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36318900 0.75000000 1.0
Ba Ba1 1 0.00000000 0.13681100 0.25000000 1.0
Ba Ba2 1 0.00000000 0.86318900 0.75000000 1.0
Ba Ba3 1 0.50000000 0.63681100 0.25000000 1.0
Ge Ge4 1 0.50000000 0.06415300 0.75000000 1.0
Ge Ge5 1 0.00000000 0.43584700 0.25000000 1.0
Ge Ge6 1 0.00000000 0.56415300 0.75000000 1.0
Ge Ge7 1 0.50000000 0.93584700 0.25000000 1.0
| [
[
3.27312225,
4.058929338018167,
3.095129363665758
],
[
1.09104075,
0.6433193445046269,
1.536686290179168
],
[
3.27312225,
2.6527877009912815,
-0.26369793435865324
],
[
1.0910407500000001,
2.0494609815315123,
4.895513588203579
]
] | [
[
4.364163,
0,
2.672279124453655e-16
],
[
7.561792610777026e-16,
4.702248682522793,
-1.9685524361550737
],
[
0,
0,
6.60036809
]
] | [
56,
56,
32,
32
] | [
1,
1,
1
] | -0.594659 | 0 | 0 | 63 | 63 | [
"Ba",
"Ge"
] |
mp-1190179 | mp-1190179 | Sc4Co7Ge6 | # generated using pymatgen
data_Sc4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80209434
_cell_length_b 6.80209434
_cell_length_c 6.80209434
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Co7Ge6
_chemical_formula_sum 'Sc4 Co7 Ge6'
_cell_volume 242.27358334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.50000000 0.00000000 1
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.75000000 0.25000000 1
Co Co5 1 0.75000000 0.50000000 0.25000000 1
Co Co6 1 0.25000000 0.75000000 0.50000000 1
Co Co7 1 0.25000000 0.50000000 0.75000000 1
Co Co8 1 0.50000000 0.25000000 0.75000000 1
Co Co9 1 0.75000000 0.25000000 0.50000000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Ge Ge11 1 0.00000000 0.31736600 0.31736600 1
Ge Ge12 1 0.68263400 0.00000000 0.68263400 1
Ge Ge13 1 0.68263400 0.68263400 0.00000000 1
Ge Ge14 1 0.00000000 0.68263400 0.68263400 1
Ge Ge15 1 0.31736600 0.00000000 0.31736600 1
Ge Ge16 1 0.31736600 0.31736600 0.00000000 1
| # generated using pymatgen
data_Sc4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85438200
_cell_length_b 7.85438200
_cell_length_c 7.85438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Co7Ge6
_chemical_formula_sum 'Sc8 Co14 Ge12'
_cell_volume 484.54716611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc3 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.25000000 0.50000000 1.0
Co Co9 1 0.25000000 0.00000000 0.50000000 1.0
Co Co10 1 0.00000000 0.50000000 0.75000000 1.0
Co Co11 1 0.25000000 0.50000000 0.00000000 1.0
Co Co12 1 0.50000000 0.25000000 0.00000000 1.0
Co Co13 1 0.50000000 0.00000000 0.75000000 1.0
Co Co14 1 0.00000000 0.00000000 0.00000000 1.0
Co Co15 1 0.50000000 0.75000000 0.00000000 1.0
Co Co16 1 0.75000000 0.50000000 0.00000000 1.0
Co Co17 1 0.50000000 0.00000000 0.25000000 1.0
Co Co18 1 0.75000000 0.00000000 0.50000000 1.0
Co Co19 1 0.00000000 0.75000000 0.50000000 1.0
Co Co20 1 0.00000000 0.50000000 0.25000000 1.0
Co Co21 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge22 1 0.00000000 0.31736600 0.00000000 1.0
Ge Ge23 1 0.68263400 0.00000000 0.00000000 1.0
Ge Ge24 1 0.00000000 0.00000000 0.31736600 1.0
Ge Ge25 1 0.00000000 0.68263400 0.00000000 1.0
Ge Ge26 1 0.31736600 0.00000000 0.00000000 1.0
Ge Ge27 1 0.00000000 0.00000000 0.68263400 1.0
Ge Ge28 1 0.50000000 0.81736600 0.50000000 1.0
Ge Ge29 1 0.18263400 0.50000000 0.50000000 1.0
Ge Ge30 1 0.50000000 0.50000000 0.81736600 1.0
Ge Ge31 1 0.50000000 0.18263400 0.50000000 1.0
Ge Ge32 1 0.81736600 0.50000000 0.50000000 1.0
Ge Ge33 1 0.50000000 0.50000000 0.18263400 1.0
| [
[
5.878924205545509e-17,
1.0182595415593999e-16,
3.4010471699999996
],
[
4.80980703501761,
2.7769433858019674,
-3.4010471707539596
],
[
1.6032690116725365,
2.776943385801968,
1.1336823897486805
],
[
3.2065380233450735,
1.991433070423552e-17,
-1.13368239050... | [
[
6.413076046690147,
0,
-2.2673647810052793
],
[
-3.206538023345074,
5.553886771603936,
-2.2673647794973606
],
[
0,
0,
6.80209434
]
] | [
21,
21,
21,
21,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.612365 | 0 | 0 | 229 | 229 | [
"Co",
"Ge",
"Sc"
] |
mp-1078562 | mp-1078562 | SrAgSF | # generated using pymatgen
data_SrAgSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10862600
_cell_length_b 4.10862600
_cell_length_c 9.13010300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgSF
_chemical_formula_sum 'Sr2 Ag2 S2 F2'
_cell_volume 154.12351218
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.84394500 1
Sr Sr1 1 0.50000000 0.00000000 0.15605500 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.30829300 1
S S5 1 0.50000000 0.00000000 0.69170700 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_SrAgSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10862600
_cell_length_b 4.10862600
_cell_length_c 9.13010300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgSF
_chemical_formula_sum 'Sr2 Ag2 S2 F2'
_cell_volume 154.12351218
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.84394500 1.0
Sr Sr1 1 0.50000000 0.00000000 0.15605500 1.0
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.00000000 0.50000000 0.30829300 1.0
S S5 1 0.50000000 0.00000000 0.69170700 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.2579039199483983e-16,
2.054313,
7.705304776335
],
[
2.054313,
0,
1.424798223665
],
[
2.054313,
2.054313,
4.5650515
],
[
0,
0,
4.5650515
],
[
-1.2579039199483983e-16,
2.054313,
2.814746844179
],
[
2.054313,
0,
6.31535615... | [
[
4.108626,
0,
2.5158078398967965e-16
],
[
-2.5158078398967965e-16,
4.108626,
2.5158078398967965e-16
],
[
0,
0,
9.130103
]
] | [
38,
38,
47,
47,
16,
16,
9,
9
] | [
1,
1,
1
] | -2.264134 | 1.2533 | 0.005346 | 129 | 129 | [
"Ag",
"F",
"S",
"Sr"
] |
mp-978268 | mp-978268 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14887900
_cell_length_b 4.65635500
_cell_length_c 4.95233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg2 Zn2'
_cell_volume 72.61256994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.75000000 0.19569200 1
Mg Mg1 1 0.50000000 0.25000000 0.80430800 1
Zn Zn2 1 0.00000000 0.75000000 0.67904300 1
Zn Zn3 1 0.00000000 0.25000000 0.32095700 1
| # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14887900
_cell_length_b 4.65635500
_cell_length_c 4.95233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg2 Zn2'
_cell_volume 72.61256994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.75000000 0.80430800 1.0
Mg Mg1 1 0.50000000 0.25000000 0.19569200 1.0
Zn Zn2 1 0.00000000 0.75000000 0.32095700 1.0
Zn Zn3 1 0.00000000 0.25000000 0.67904300 1.0
| [
[
1.5744394999999998,
3.4922662499999997,
0.9691317537440004
],
[
1.5744395,
1.16408875,
3.9832002462560006
],
[
-2.138396342416415e-16,
3.4922662499999997,
3.362846378276
],
[
-7.127987808054716e-17,
1.16408875,
1.589485621724
]
] | [
[
3.148879,
0,
1.9281322941261593e-16
],
[
-2.8511951232218866e-16,
4.656355,
2.8511951232218866e-16
],
[
0,
0,
4.952332
]
] | [
12,
12,
30,
30
] | [
1,
1,
1
] | -0.088218 | 0 | 0.019827 | 51 | 51 | [
"Mg",
"Zn"
] |
mp-1213256 | mp-1213256 | CsEuCl3 | # generated using pymatgen
data_CsEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88130000
_cell_length_b 8.19368300
_cell_length_c 11.19117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuCl3
_chemical_formula_sum 'Cs4 Eu4 Cl12'
_cell_volume 722.69128969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01750200 0.44187300 0.25000000 1
Cs Cs1 1 0.98249800 0.55812700 0.75000000 1
Cs Cs2 1 0.51750200 0.05812700 0.75000000 1
Cs Cs3 1 0.48249800 0.94187300 0.25000000 1
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1
Eu Eu5 1 0.50000000 0.50000000 0.00000000 1
Eu Eu6 1 0.00000000 0.00000000 0.50000000 1
Eu Eu7 1 0.50000000 0.50000000 0.50000000 1
Cl Cl8 1 0.29475300 0.20801800 0.04116000 1
Cl Cl9 1 0.70524700 0.79198200 0.95884000 1
Cl Cl10 1 0.79475300 0.29198200 0.95884000 1
Cl Cl11 1 0.70524700 0.79198200 0.54116000 1
Cl Cl12 1 0.20524700 0.70801800 0.04116000 1
Cl Cl13 1 0.29475300 0.20801800 0.45884000 1
Cl Cl14 1 0.20524700 0.70801800 0.45884000 1
Cl Cl15 1 0.79475300 0.29198200 0.54116000 1
Cl Cl16 1 0.58057600 0.52005400 0.25000000 1
Cl Cl17 1 0.41942400 0.47994600 0.75000000 1
Cl Cl18 1 0.08057600 0.97994600 0.75000000 1
Cl Cl19 1 0.91942400 0.02005400 0.25000000 1
| # generated using pymatgen
data_CsEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88130000
_cell_length_b 8.19368300
_cell_length_c 11.19117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuCl3
_chemical_formula_sum 'Cs4 Eu4 Cl12'
_cell_volume 722.69128969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01750200 0.44187300 0.25000000 1.0
Cs Cs1 1 0.98249800 0.55812700 0.75000000 1.0
Cs Cs2 1 0.51750200 0.05812700 0.75000000 1.0
Cs Cs3 1 0.48249800 0.94187300 0.25000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu6 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.29475300 0.20801800 0.04116000 1.0
Cl Cl9 1 0.70524700 0.79198200 0.95884000 1.0
Cl Cl10 1 0.79475300 0.29198200 0.95884000 1.0
Cl Cl11 1 0.70524700 0.79198200 0.54116000 1.0
Cl Cl12 1 0.20524700 0.70801800 0.04116000 1.0
Cl Cl13 1 0.29475300 0.20801800 0.45884000 1.0
Cl Cl14 1 0.20524700 0.70801800 0.45884000 1.0
Cl Cl15 1 0.79475300 0.29198200 0.54116000 1.0
Cl Cl16 1 0.58057600 0.52005400 0.25000000 1.0
Cl Cl17 1 0.41942400 0.47994600 0.75000000 1.0
Cl Cl18 1 0.08057600 0.97994600 0.75000000 1.0
Cl Cl19 1 0.91942400 0.02005400 0.25000000 1.0
| [
[
0.13793851259999979,
3.620567288259,
2.7977945000000006
],
[
7.7433614874000005,
4.573115711741,
8.3933835
],
[
4.0785885126000005,
0.476274211741,
8.3933835
],
[
3.8027114873999994,
7.717408788259,
2.797794500000001
],
[
0,
0,
0
],
[... | [
[
7.8813,
0,
4.825904409060018e-16
],
[
-5.017183829589041e-16,
8.193683,
5.017183829589041e-16
],
[
0,
0,
11.191178
]
] | [
55,
55,
55,
55,
63,
63,
63,
63,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.604026 | 0 | 0 | 62 | 62 | [
"Cl",
"Cs",
"Eu"
] |
mp-1213983 | mp-1213983 | CaBiPd | # generated using pymatgen
data_CaBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83227400
_cell_length_b 7.53386000
_cell_length_c 8.17349900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiPd
_chemical_formula_sum 'Ca4 Bi4 Pd4'
_cell_volume 297.56175473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00638700 0.29391700 1
Ca Ca1 1 0.25000000 0.99361300 0.70608300 1
Ca Ca2 1 0.25000000 0.49361300 0.79391700 1
Ca Ca3 1 0.75000000 0.50638700 0.20608300 1
Bi Bi4 1 0.75000000 0.69771300 0.59258800 1
Bi Bi5 1 0.25000000 0.30228700 0.40741200 1
Bi Bi6 1 0.25000000 0.80228700 0.09258800 1
Bi Bi7 1 0.75000000 0.19771300 0.90741200 1
Pd Pd8 1 0.75000000 0.80594400 0.92273800 1
Pd Pd9 1 0.25000000 0.19405600 0.07726200 1
Pd Pd10 1 0.25000000 0.69405600 0.42273800 1
Pd Pd11 1 0.75000000 0.30594400 0.57726200 1
| # generated using pymatgen
data_CaBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83227400
_cell_length_b 7.53386000
_cell_length_c 8.17349900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiPd
_chemical_formula_sum 'Ca4 Bi4 Pd4'
_cell_volume 297.56175473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00638700 0.70608300 1.0
Ca Ca1 1 0.25000000 0.99361300 0.29391700 1.0
Ca Ca2 1 0.25000000 0.49361300 0.20608300 1.0
Ca Ca3 1 0.75000000 0.50638700 0.79391700 1.0
Bi Bi4 1 0.75000000 0.69771300 0.40741200 1.0
Bi Bi5 1 0.25000000 0.30228700 0.59258800 1.0
Bi Bi6 1 0.25000000 0.80228700 0.90741200 1.0
Bi Bi7 1 0.75000000 0.19771300 0.09258800 1.0
Pd Pd8 1 0.75000000 0.80594400 0.07726200 1.0
Pd Pd9 1 0.25000000 0.19405600 0.92273800 1.0
Pd Pd10 1 0.25000000 0.69405600 0.57726200 1.0
Pd Pd11 1 0.75000000 0.30594400 0.42273800 1.0
| [
[
3.6242055,
0.04811876382,
2.402330305583
],
[
1.2080684999999995,
7.48574123618,
5.771168694417001
],
[
1.2080684999999998,
3.71881123618,
6.489079805583
],
[
3.6242054999999995,
3.81504876382,
1.6844191944170004
],
[
3.6242054999999995,
5.25... | [
[
4.832274,
0,
2.9589144433514887e-16
],
[
-4.613158767112139e-16,
7.53386,
4.613158767112139e-16
],
[
0,
0,
8.173499
]
] | [
20,
20,
20,
20,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.752706 | 0 | 0 | 62 | 62 | [
"Bi",
"Ca",
"Pd"
] |
mp-1104861 | mp-1104861 | Ba3CdHg10 | # generated using pymatgen
data_Ba3CdHg10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63214362
_cell_length_b 9.63214362
_cell_length_c 9.63214362
_cell_angle_alpha 147.65773207
_cell_angle_beta 115.74618245
_cell_angle_gamma 73.78439454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CdHg10
_chemical_formula_sum 'Ba3 Cd1 Hg10'
_cell_volume 423.42247263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.70636900 0.70636900 0.00000000 1
Ba Ba2 1 0.29363100 0.29363100 0.00000000 1
Cd Cd3 1 0.50000000 0.00000000 0.50000000 1
Hg Hg4 1 0.15201500 0.85993900 0.29207600 1
Hg Hg5 1 0.84798500 0.14006100 0.70792400 1
Hg Hg6 1 0.43213700 0.14006100 0.29207600 1
Hg Hg7 1 0.56786300 0.85993900 0.70792400 1
Hg Hg8 1 0.01516700 0.65868300 0.35648400 1
Hg Hg9 1 0.98483300 0.34131700 0.64351600 1
Hg Hg10 1 0.69780100 0.34131700 0.35648400 1
Hg Hg11 1 0.30219900 0.65868300 0.64351600 1
Hg Hg12 1 0.67553600 0.50000000 0.17553600 1
Hg Hg13 1 0.32446400 0.50000000 0.82446400 1
| # generated using pymatgen
data_Ba3CdHg10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36524400
_cell_length_b 10.24467800
_cell_length_c 15.40693001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CdHg10
_chemical_formula_sum 'Ba6 Cd2 Hg20'
_cell_volume 846.84494633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.29363100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.70636900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba4 1 0.50000000 0.50000000 0.79363100 1.0
Ba Ba5 1 0.50000000 0.50000000 0.20636900 1.0
Cd Cd6 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.50000000 0.79207600 0.64006100 1.0
Hg Hg9 1 0.50000000 0.20792400 0.35993900 1.0
Hg Hg10 1 0.50000000 0.79207600 0.35993900 1.0
Hg Hg11 1 0.50000000 0.20792400 0.64006100 1.0
Hg Hg12 1 0.50000000 0.85648400 0.84131700 1.0
Hg Hg13 1 0.50000000 0.14351600 0.15868300 1.0
Hg Hg14 1 0.50000000 0.85648400 0.15868300 1.0
Hg Hg15 1 0.50000000 0.14351600 0.84131700 1.0
Hg Hg16 1 0.00000000 0.17553600 0.50000000 1.0
Hg Hg17 1 0.00000000 0.82446400 0.50000000 1.0
Hg Hg18 1 0.00000000 0.29207600 0.14006100 1.0
Hg Hg19 1 0.00000000 0.70792400 0.85993900 1.0
Hg Hg20 1 0.00000000 0.29207600 0.85993900 1.0
Hg Hg21 1 0.00000000 0.70792400 0.14006100 1.0
Hg Hg22 1 0.00000000 0.35648400 0.34131700 1.0
Hg Hg23 1 0.00000000 0.64351600 0.65868300 1.0
Hg Hg24 1 0.00000000 0.35648400 0.65868300 1.0
Hg Hg25 1 0.00000000 0.64351600 0.34131700 1.0
Hg Hg26 1 0.50000000 0.67553600 0.00000000 1.0
Hg Hg27 1 0.50000000 0.32446400 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.103783104691407,
2.5049311907331617,
5.11236454617181
],
[
2.6290185839620865,
6.025950053866902,
10.198099576012895
],
[
0.789919139164643,
4.265440622300031,
6.9081023377441335
],
[
5.1139407761931714,
3.686509428397737,
... | [
[
5.152963410324206,
0,
1.4942594466964374
],
[
1.579838278329286,
8.530881244600062,
4.1840610560988685
],
[
0,
0,
9.632143619389401
]
] | [
56,
56,
56,
48,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.364541 | 0 | 0.01836 | 71 | 71 | [
"Ba",
"Cd",
"Hg"
] |
mp-1113575 | mp-1113575 | Cs2AgAuBr6 | # generated using pymatgen
data_Cs2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76339465
_cell_length_b 7.76339465
_cell_length_c 7.76339465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuBr6
_chemical_formula_sum 'Cs2 Ag1 Au1 Br6'
_cell_volume 330.85674559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75292400 0.24707600 0.24707600 1
Br Br5 1 0.24707600 0.24707600 0.75292400 1
Br Br6 1 0.24707600 0.75292400 0.75292400 1
Br Br7 1 0.24707600 0.75292400 0.24707600 1
Br Br8 1 0.75292400 0.24707600 0.75292400 1
Br Br9 1 0.75292400 0.75292400 0.24707600 1
| # generated using pymatgen
data_Cs2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97909800
_cell_length_b 10.97909800
_cell_length_c 10.97909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuBr6
_chemical_formula_sum 'Cs8 Ag4 Au4 Br24'
_cell_volume 1323.42698383
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24707600 0.00000000 1.0
Br Br17 1 0.74707600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75292400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74707600 1.0
Br Br20 1 0.00000000 0.50000000 0.25292400 1.0
Br Br21 1 0.75292400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74707600 0.50000000 1.0
Br Br23 1 0.74707600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25292400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24707600 1.0
Br Br26 1 0.00000000 0.00000000 0.75292400 1.0
Br Br27 1 0.75292400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24707600 0.50000000 1.0
Br Br29 1 0.24707600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75292400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24707600 1.0
Br Br32 1 0.50000000 0.50000000 0.75292400 1.0
Br Br33 1 0.25292400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74707600 0.00000000 1.0
Br Br35 1 0.24707600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25292400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74707600 1.0
Br Br38 1 0.50000000 0.00000000 0.25292400 1.0
Br Br39 1 0.25292400 0.50000000 0.00000000 1.0
| [
[
2.2410989955013996,
1.5846962970293985,
3.8816973249999993
],
[
6.7232969865042005,
4.754088891088199,
11.645091975000001
],
[
4.482197991002801,
3.1693925940587984,
7.76339465
],
[
0,
0,
0
],
[
3.3485425463264082,
4.7726234989782546,
5.7... | [
[
6.7232969865042005,
0,
3.881697325000001
],
[
2.2410989955014,
6.338785188117599,
3.8816973250000006
],
[
0,
0,
7.7633946499999995
]
] | [
55,
55,
47,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.206763 | 0 | 0.024732 | 225 | 225 | [
"Ag",
"Au",
"Br",
"Cs"
] |
mp-1078592 | mp-1078592 | ErAlCu | # generated using pymatgen
data_ErAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96113187
_cell_length_b 6.96113187
_cell_length_c 4.01617500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999876
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlCu
_chemical_formula_sum 'Er3 Al3 Cu3'
_cell_volume 168.53999917
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41439700 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.41439700 0.50000000 1
Er Er2 1 0.58560300 0.58560300 0.50000000 1
Al Al3 1 0.76496500 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.76496500 0.00000000 1
Al Al5 1 0.23503500 0.23503500 0.00000000 1
Cu Cu6 1 0.33333300 0.66666700 0.00000000 1
Cu Cu7 1 0.66666700 0.33333300 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ErAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96113187
_cell_length_b 6.96113187
_cell_length_c 4.01617500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlCu
_chemical_formula_sum 'Er3 Al3 Cu3'
_cell_volume 168.53999710
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41439700 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.41439700 0.50000000 1.0
Er Er2 1 0.58560300 0.58560300 0.50000000 1.0
Al Al3 1 0.76496500 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.76496500 0.00000000 1.0
Al Al5 1 0.23503500 0.23503500 0.00000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.008087500000001,
3.5303177074161454,
2.038229776830378
],
[
2.008087500000002,
6.028517113840171,
-0.5958939019372748
],
[
2.0080875000000007,
2.498199406424026,
-1.4423361358324325
],
[
5.424746922620874e-16,
1.4169125198514245,
0.8180547838677873
]... | [
[
4.016175,
0,
2.45919792928281e-16
],
[
2.308059192299391e-15,
6.028517113840171,
-3.480566065469665
],
[
0,
0,
6.96113187
]
] | [
68,
68,
68,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.463179 | 0 | 0 | 189 | 189 | [
"Al",
"Cu",
"Er"
] |
mp-1174177 | mp-1174177 | Li5Co3O8 | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063782
_cell_length_b 5.79947754
_cell_length_c 5.91777435
_cell_angle_alpha 60.56167738
_cell_angle_beta 75.27653322
_cell_angle_gamma 73.02309764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 141.39953778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Li Li1 1 0.01033200 0.49650500 0.99986100 1
Li Li2 1 0.98966800 0.00349500 0.50013900 1
Li Li3 1 0.50000000 0.75000000 0.75000000 1
Li Li4 1 0.50000000 0.25000000 0.75000000 1
Co Co5 1 0.99882100 0.00403700 0.99095700 1
Co Co6 1 0.00117900 0.49596300 0.50904300 1
Co Co7 1 0.50000000 0.75000000 0.25000000 1
O O8 1 0.77494100 0.35248100 0.88086300 1
O O9 1 0.23467700 0.61918100 0.60002000 1
O O10 1 0.23851900 0.09757800 0.12005600 1
O O11 1 0.75289200 0.85385800 0.38518400 1
O O12 1 0.22505900 0.14751900 0.61913700 1
O O13 1 0.76148100 0.40242200 0.37994400 1
O O14 1 0.76532300 0.88081900 0.89998000 1
O O15 1 0.24710800 0.64614200 0.11481600 1
| # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063782
_cell_length_b 5.79947754
_cell_length_c 5.91777435
_cell_angle_alpha 60.56167738
_cell_angle_beta 75.27653322
_cell_angle_gamma 73.02309764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 141.39953775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.01033200 0.74650500 0.74986100 1.0
Li Li2 1 0.98966800 0.25349500 0.25013900 1.0
Li Li3 1 0.50000000 0.00000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.99882100 0.25403700 0.74095700 1.0
Co Co6 1 0.00117900 0.74596300 0.25904300 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.77494100 0.60248100 0.63086300 1.0
O O9 1 0.23467700 0.86918100 0.35002000 1.0
O O10 1 0.23851900 0.34757800 0.87005600 1.0
O O11 1 0.75289200 0.10385800 0.13518400 1.0
O O12 1 0.22505900 0.39751900 0.36913700 1.0
O O13 1 0.76148100 0.65242200 0.12994400 1.0
O O14 1 0.76532300 0.13081900 0.64998000 1.0
O O15 1 0.24710800 0.89614200 0.86481600 1.0
| [
[
3.2956767051819704,
2.398601026811718,
2.975900468549539
],
[
5.74400386203273,
2.416034059074585,
7.495574741039157
],
[
0.847349548331211,
2.3811679945488504,
4.365402939646912
],
[
3.2956767051819704,
2.398601026811718,
5.930488840343035
],
[
... | [
[
4.988075275716302,
0,
0.15990901851395803
],
[
1.6032781346476395,
4.797202053623436,
2.8373035467916234
],
[
0,
0,
5.9091767435869915
]
] | [
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.698361 | 0.1435 | 0.075545 | 2 | 2 | [
"Co",
"Li",
"O"
] |
mp-1210625 | mp-1210625 | LuZnPt | # generated using pymatgen
data_LuZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17782400
_cell_length_b 6.78576000
_cell_length_c 8.02690200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnPt
_chemical_formula_sum 'Lu4 Zn4 Pt4'
_cell_volume 227.56035181
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.53120800 0.18230500 1
Lu Lu1 1 0.75000000 0.46879200 0.81769500 1
Lu Lu2 1 0.75000000 0.96879200 0.68230500 1
Lu Lu3 1 0.25000000 0.03120800 0.31769500 1
Zn Zn4 1 0.25000000 0.64420100 0.56235100 1
Zn Zn5 1 0.75000000 0.35579900 0.43764900 1
Zn Zn6 1 0.75000000 0.85579900 0.06235100 1
Zn Zn7 1 0.25000000 0.14420100 0.93764900 1
Pt Pt8 1 0.25000000 0.75512100 0.87775500 1
Pt Pt9 1 0.75000000 0.24487900 0.12224500 1
Pt Pt10 1 0.75000000 0.74487900 0.37775500 1
Pt Pt11 1 0.25000000 0.25512100 0.62224500 1
| # generated using pymatgen
data_LuZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17782400
_cell_length_b 6.78576000
_cell_length_c 8.02690200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnPt
_chemical_formula_sum 'Lu4 Zn4 Pt4'
_cell_volume 227.56035181
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.53120800 0.81769500 1.0
Lu Lu1 1 0.75000000 0.46879200 0.18230500 1.0
Lu Lu2 1 0.75000000 0.96879200 0.31769500 1.0
Lu Lu3 1 0.25000000 0.03120800 0.68230500 1.0
Zn Zn4 1 0.25000000 0.64420100 0.43764900 1.0
Zn Zn5 1 0.75000000 0.35579900 0.56235100 1.0
Zn Zn6 1 0.75000000 0.85579900 0.93764900 1.0
Zn Zn7 1 0.25000000 0.14420100 0.06235100 1.0
Pt Pt8 1 0.25000000 0.75512100 0.12224500 1.0
Pt Pt9 1 0.75000000 0.24487900 0.87775500 1.0
Pt Pt10 1 0.75000000 0.74487900 0.62224500 1.0
Pt Pt11 1 0.25000000 0.25512100 0.37775500 1.0
| [
[
1.0444559999999998,
3.60464999808,
1.46334436911
],
[
3.133368,
3.1811100019199996,
6.56355763089
],
[
3.1333679999999995,
6.5739900019199995,
5.47679536911
],
[
1.044456,
0.21176999808,
2.5501066308900002
],
[
1.0444559999999998,
4.371393377... | [
[
4.177824,
0,
2.558179394500496e-16
],
[
-4.1550796318910717e-16,
6.78576,
4.1550796318910717e-16
],
[
0,
0,
8.026902
]
] | [
71,
71,
71,
71,
30,
30,
30,
30,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.998987 | 0 | 0 | 62 | 62 | [
"Lu",
"Pt",
"Zn"
] |
mp-672274 | mp-672274 | YbIn4Rh | # generated using pymatgen
data_YbIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27560500
_cell_length_b 7.50526500
_cell_length_c 8.74301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Rh
_chemical_formula_sum 'Yb2 In8 Rh2'
_cell_volume 280.55946859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40058900 0.25000000 1
Yb Yb1 1 0.00000000 0.59941100 0.75000000 1
In In2 1 0.50000000 0.31536200 0.56302600 1
In In3 1 0.50000000 0.31536200 0.93697400 1
In In4 1 0.50000000 0.68463800 0.43697400 1
In In5 1 0.50000000 0.68463800 0.06302600 1
In In6 1 0.00000000 0.00000000 0.00000000 1
In In7 1 0.50000000 0.93195000 0.75000000 1
In In8 1 0.50000000 0.06805000 0.25000000 1
In In9 1 0.00000000 0.00000000 0.50000000 1
Rh Rh10 1 0.00000000 0.80308700 0.25000000 1
Rh Rh11 1 0.00000000 0.19691300 0.75000000 1
| # generated using pymatgen
data_YbIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27560500
_cell_length_b 7.50526500
_cell_length_c 8.74301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Rh
_chemical_formula_sum 'Yb2 In8 Rh2'
_cell_volume 280.55946859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40058900 0.25000000 1.0
Yb Yb1 1 0.00000000 0.59941100 0.75000000 1.0
In In2 1 0.50000000 0.31536200 0.56302600 1.0
In In3 1 0.50000000 0.31536200 0.93697400 1.0
In In4 1 0.50000000 0.68463800 0.43697400 1.0
In In5 1 0.50000000 0.68463800 0.06302600 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.93195000 0.75000000 1.0
In In8 1 0.50000000 0.06805000 0.25000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh10 1 0.00000000 0.80308700 0.25000000 1.0
Rh Rh11 1 0.00000000 0.19691300 0.75000000 1.0
| [
[
-1.840966589285058e-16,
3.0065266010849996,
2.18575425
],
[
-2.7546827902162713e-16,
4.498738398915,
6.5572627500000005
],
[
2.1378025,
2.36687538093,
4.9225458894420004
],
[
2.1378025,
2.36687538093,
8.191979610558
],
[
2.1378024999999994,
5... | [
[
4.275605,
0,
2.6180529888342095e-16
],
[
-4.595649379501329e-16,
7.505265,
4.595649379501329e-16
],
[
0,
0,
8.743017
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.417919 | 0 | 0.007005 | 51 | 51 | [
"In",
"Rh",
"Yb"
] |
mp-1114460 | mp-1114460 | Rb2NaTbCl6 | # generated using pymatgen
data_Rb2NaTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65099437
_cell_length_b 7.65099437
_cell_length_c 7.65099437
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTbCl6
_chemical_formula_sum 'Rb2 Na1 Tb1 Cl6'
_cell_volume 316.69313476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75547600 0.24452400 0.24452400 1
Cl Cl5 1 0.24452400 0.24452400 0.75547600 1
Cl Cl6 1 0.24452400 0.75547600 0.75547600 1
Cl Cl7 1 0.24452400 0.75547600 0.24452400 1
Cl Cl8 1 0.75547600 0.24452400 0.75547600 1
Cl Cl9 1 0.75547600 0.75547600 0.24452400 1
| # generated using pymatgen
data_Rb2NaTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82014000
_cell_length_b 10.82014000
_cell_length_c 10.82014000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTbCl6
_chemical_formula_sum 'Rb8 Na4 Tb4 Cl24'
_cell_volume 1266.77254034
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24452400 0.00000000 1.0
Cl Cl17 1 0.74452400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75547600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74452400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25547600 1.0
Cl Cl21 1 0.75547600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74452400 0.50000000 1.0
Cl Cl23 1 0.74452400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25547600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24452400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75547600 1.0
Cl Cl27 1 0.75547600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24452400 0.50000000 1.0
Cl Cl29 1 0.24452400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75547600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24452400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75547600 1.0
Cl Cl33 1 0.25547600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74452400 0.00000000 1.0
Cl Cl35 1 0.24452400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25547600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74452400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25547600 1.0
Cl Cl39 1 0.25547600 0.50000000 0.00000000 1.0
| [
[
2.2086518295439053,
1.5617526859505704,
3.825497184999999
],
[
6.625955488631717,
4.685258057851711,
11.476491555
],
[
4.4173036590878105,
3.12350537190114,
7.650994369999999
],
[
0,
0,
0
],
[
3.2887885894786923,
4.719466688684772,
5.6963... | [
[
6.625955488631718,
0,
3.8254971850000015
],
[
2.2086518295439044,
6.2470107438022815,
3.825497185000001
],
[
0,
0,
7.650994369999999
]
] | [
37,
37,
11,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.461797 | 5.1425 | 0.000277 | 225 | 225 | [
"Cl",
"Na",
"Rb",
"Tb"
] |
mp-1208849 | mp-1208849 | SmZnGe | # generated using pymatgen
data_SmZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28573578
_cell_length_b 4.28573578
_cell_length_c 16.16006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999666
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnGe
_chemical_formula_sum 'Sm4 Zn4 Ge4'
_cell_volume 257.05406864
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Sm Sm1 1 0.00000000 0.00000000 0.75000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.33333300 0.66666700 0.14250300 1
Zn Zn5 1 0.66666700 0.33333300 0.85749700 1
Zn Zn6 1 0.66666700 0.33333300 0.64250300 1
Zn Zn7 1 0.33333300 0.66666700 0.35749700 1
Ge Ge8 1 0.33333300 0.66666700 0.61538900 1
Ge Ge9 1 0.66666700 0.33333300 0.38461100 1
Ge Ge10 1 0.66666700 0.33333300 0.11538900 1
Ge Ge11 1 0.33333300 0.66666700 0.88461100 1
| # generated using pymatgen
data_SmZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28573578
_cell_length_b 4.28573578
_cell_length_c 16.16006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnGe
_chemical_formula_sum 'Sm4 Zn4 Ge4'
_cell_volume 257.05405955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.75000000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.14250300 1.0
Zn Zn5 1 0.66666667 0.33333333 0.85749700 1.0
Zn Zn6 1 0.66666667 0.33333333 0.64250300 1.0
Zn Zn7 1 0.33333333 0.66666667 0.35749700 1.0
Ge Ge8 1 0.33333333 0.66666667 0.61538900 1.0
Ge Ge9 1 0.66666667 0.33333333 0.38461100 1.0
Ge Ge10 1 0.66666667 0.33333333 0.11538900 1.0
Ge Ge11 1 0.33333333 0.66666667 0.88461100 1.0
| [
[
0,
0,
12.12004725
],
[
0,
0,
4.04001575
],
[
0,
0,
0
],
[
0,
0,
8.0800315
],
[
2.1428679981807184,
1.2371853323099158,
13.857205542311
],
[
6.344051223752123e-17,
2.474370664619832,
2.3028574576890013
],
[
6.344051... | [
[
4.285735996361436,
0,
1.2140501996217917e-15
],
[
-2.142867998180718,
3.711555996929748,
2.624256302484143e-16
],
[
0,
0,
16.160063
]
] | [
62,
62,
62,
62,
30,
30,
30,
30,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.693452 | 0 | 0 | 194 | 194 | [
"Ge",
"Sm",
"Zn"
] |
mp-780664 | mp-780664 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87084470
_cell_length_b 5.87084470
_cell_length_c 7.57960039
_cell_angle_alpha 73.36360693
_cell_angle_beta 73.36360693
_cell_angle_gamma 73.66350039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 234.11098967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67879800 0.67879800 0.84817400 1
Mn Mn1 1 0.33281700 0.33281700 0.68259600 1
Mn Mn2 1 0.66718300 0.66718300 0.31740400 1
Mn Mn3 1 0.32120200 0.32120200 0.15182600 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.21400000 0.21400000 0.96421800 1
O O7 1 0.78600000 0.78600000 0.03578200 1
F F8 1 0.63370600 0.03331700 0.66376600 1
F F9 1 0.96668300 0.36629400 0.33623400 1
F F10 1 0.90722900 0.90722900 0.29084000 1
F F11 1 0.57510100 0.57510100 0.62543700 1
F F12 1 0.09277100 0.09277100 0.70916000 1
F F13 1 0.42489900 0.42489900 0.37456300 1
F F14 1 0.36629400 0.96668300 0.33623400 1
F F15 1 0.03331700 0.63370600 0.66376600 1
F F16 1 0.69356400 0.30643600 0.00000000 1
F F17 1 0.30643600 0.69356400 0.00000000 1
| # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39804000
_cell_length_b 7.03875800
_cell_length_c 7.57960039
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.95856647
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn12 O4 F20'
_cell_volume 468.22197918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82120200 0.50000000 0.84817400 1.0
Mn Mn1 1 0.16718300 0.50000000 0.68259600 1.0
Mn Mn2 1 0.83281700 0.50000000 0.31740400 1.0
Mn Mn3 1 0.17879800 0.50000000 0.15182600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.32120200 0.00000000 0.84817400 1.0
Mn Mn7 1 0.66718300 0.00000000 0.68259600 1.0
Mn Mn8 1 0.33281700 0.00000000 0.31740400 1.0
Mn Mn9 1 0.67879800 0.00000000 0.15182600 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.28600000 0.50000000 0.96421800 1.0
O O13 1 0.71400000 0.50000000 0.03578200 1.0
O O14 1 0.78600000 0.00000000 0.96421800 1.0
O O15 1 0.21400000 0.00000000 0.03578200 1.0
F F16 1 0.16648850 0.19980550 0.66376600 1.0
F F17 1 0.83351150 0.19980550 0.33623400 1.0
F F18 1 0.59277100 0.50000000 0.29084000 1.0
F F19 1 0.92489900 0.50000000 0.62543700 1.0
F F20 1 0.40722900 0.50000000 0.70916000 1.0
F F21 1 0.07510100 0.50000000 0.37456300 1.0
F F22 1 0.83351150 0.80019450 0.33623400 1.0
F F23 1 0.16648850 0.80019450 0.66376600 1.0
F F24 1 0.00000000 0.30643600 0.00000000 1.0
F F25 1 0.00000000 0.69356400 0.00000000 1.0
F F26 1 0.66648850 0.69980550 0.66376600 1.0
F F27 1 0.33351150 0.69980550 0.33623400 1.0
F F28 1 0.09277100 0.00000000 0.29084000 1.0
F F29 1 0.42489900 0.00000000 0.62543700 1.0
F F30 1 0.90722900 0.00000000 0.70916000 1.0
F F31 1 0.57510100 0.00000000 0.37456300 1.0
F F32 1 0.33351150 0.30019450 0.33623400 1.0
F F33 1 0.66648850 0.30019450 0.66376600 1.0
F F34 1 0.50000000 0.80643600 0.00000000 1.0
F F35 1 0.50000000 0.19356400 0.00000000 1.0
| [
[
2.1990604695054703,
1.7636960915285604,
2.2305364689970943
],
[
4.5677665806130365,
3.6634518136073226,
4.648604952559409
],
[
2.278580794264675,
1.8274731853919373,
6.292606075559141
],
[
4.647286905372241,
3.7272289074706992,
8.710674559121456
],
[... | [
[
5.625096529921964,
0,
1.6808053190592753
],
[
1.221250844955748,
5.490924998999259,
1.6808053190592744
],
[
0,
0,
7.57960039
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.723719 | 0 | 0.050857 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1173964 | mp-1173964 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88078700
_cell_length_b 12.24810742
_cell_length_c 5.20649626
_cell_angle_alpha 91.54405312
_cell_angle_beta 89.99875137
_cell_angle_gamma 96.75287149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 182.36538377
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89998900 0.79999700 0.29997200 1
Li Li1 1 0.39995000 0.80001700 0.80001300 1
Li Li2 1 0.49536100 0.99061700 0.50277500 1
Li Li3 1 0.30464400 0.60938300 0.09724000 1
Li Li4 1 0.09921800 0.19835800 0.69605500 1
Li Li5 1 0.70084500 0.40163200 0.90397500 1
Mn Mn6 1 0.80456300 0.60928700 0.62450800 1
Mn Mn7 1 0.20081200 0.40146900 0.41309700 1
Mn Mn8 1 0.99537100 0.99073100 0.97549200 1
Mn Mn9 1 0.59923300 0.19851100 0.18692300 1
O O10 1 0.45533900 0.91058800 0.13577900 1
O O11 1 0.34463500 0.68942600 0.46421900 1
O O12 1 0.05158700 0.10328300 0.30622800 1
O O13 1 0.74837900 0.49667600 0.29376000 1
O O14 1 0.65414600 0.30812400 0.54642900 1
O O15 1 0.14593900 0.29184100 0.05353600 1
O O16 1 0.25702300 0.51416700 0.75106200 1
O O17 1 0.54295800 0.08586000 0.84894100 1
O O18 1 0.84577500 0.69168900 0.92000400 1
O O19 1 0.95423300 0.90834300 0.67999500 1
| # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.32627395
_cell_length_b 2.88078700
_cell_length_c 5.20649626
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.55469444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li12 Mn8 O20'
_cell_volume 364.73076791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.09534700 0.50000000 0.70277500 1.0
Li Li3 1 0.90465300 0.50000000 0.29722500 1.0
Li Li4 1 0.69921750 0.50000000 0.89605500 1.0
Li Li5 1 0.80078250 0.00000000 0.10394500 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.50000000 0.00000000 0.00000000 1.0
Li Li8 1 0.59534700 0.00000000 0.70277500 1.0
Li Li9 1 0.40465300 0.00000000 0.29722500 1.0
Li Li10 1 0.19921750 0.00000000 0.89605500 1.0
Li Li11 1 0.30078250 0.50000000 0.10394500 1.0
Mn Mn12 1 0.90468200 0.00000000 0.82450800 1.0
Mn Mn13 1 0.80077300 0.50000000 0.61309700 1.0
Mn Mn14 1 0.09531800 0.00000000 0.17549200 1.0
Mn Mn15 1 0.69922700 0.00000000 0.38690300 1.0
Mn Mn16 1 0.40468200 0.50000000 0.82450800 1.0
Mn Mn17 1 0.30077300 0.00000000 0.61309700 1.0
Mn Mn18 1 0.59531800 0.50000000 0.17549200 1.0
Mn Mn19 1 0.19922700 0.50000000 0.38690300 1.0
O O20 1 0.05533250 0.50000000 0.33577900 1.0
O O21 1 0.94466750 0.50000000 0.66422100 1.0
O O22 1 0.65168000 0.50000000 0.50622800 1.0
O O23 1 0.84832000 0.00000000 0.49377200 1.0
O O24 1 0.75410050 0.00000000 0.74642900 1.0
O O25 1 0.74589950 0.50000000 0.25357100 1.0
O O26 1 0.85712200 0.50000000 0.95106200 1.0
O O27 1 0.64287800 0.00000000 0.04893800 1.0
O O28 1 0.94588300 0.00000000 0.12000400 1.0
O O29 1 0.05411700 0.00000000 0.87999600 1.0
O O30 1 0.55533250 0.00000000 0.33577900 1.0
O O31 1 0.44466750 0.00000000 0.66422100 1.0
O O32 1 0.15168000 0.00000000 0.50622800 1.0
O O33 1 0.34832000 0.50000000 0.49377200 1.0
O O34 1 0.25410050 0.50000000 0.74642900 1.0
O O35 1 0.24589950 0.00000000 0.25357100 1.0
O O36 1 0.35712200 0.00000000 0.95106200 1.0
O O37 1 0.14287800 0.50000000 0.04893800 1.0
O O38 1 0.44588300 0.50000000 0.12000400 1.0
O O39 1 0.55411700 0.50000000 0.87999600 1.0
| [
[
2.569741293882563,
1.5612281663948229,
2.7966073675511827
],
[
1.1309794254322458,
4.1637313785354015,
2.697129105592879
],
[
1.4088350671010899,
2.6167325329002606,
0.3532596113981161
],
[
0.8699218632854488,
0.5060933250444459,
4.901157160154346
],
... | [
[
2.8608017277017495,
0,
0.33874358170699914
],
[
-0.0164975138679859,
5.204579648749959,
0.14029190015075318
],
[
0,
0,
12.24810742
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.117878 | 1.2401 | 0.054137 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1114424 | mp-1114424 | Rb2LiNdF6 | # generated using pymatgen
data_Rb2LiNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27021847
_cell_length_b 6.27021847
_cell_length_c 6.27021847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiNdF6
_chemical_formula_sum 'Rb2 Li1 Nd1 F6'
_cell_volume 174.31430201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74255600 0.25744400 0.25744400 1
F F5 1 0.25744400 0.25744400 0.74255600 1
F F6 1 0.25744400 0.74255600 0.74255600 1
F F7 1 0.25744400 0.74255600 0.25744400 1
F F8 1 0.74255600 0.25744400 0.74255600 1
F F9 1 0.74255600 0.74255600 0.25744400 1
| # generated using pymatgen
data_Rb2LiNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86742800
_cell_length_b 8.86742800
_cell_length_c 8.86742800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiNdF6
_chemical_formula_sum 'Rb8 Li4 Nd4 F24'
_cell_volume 697.25720789
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25744400 0.00000000 1.0
F F17 1 0.75744400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74255600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75744400 1.0
F F20 1 0.00000000 0.50000000 0.24255600 1.0
F F21 1 0.74255600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75744400 0.50000000 1.0
F F23 1 0.75744400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24255600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25744400 1.0
F F26 1 0.00000000 0.00000000 0.74255600 1.0
F F27 1 0.74255600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25744400 0.50000000 1.0
F F29 1 0.25744400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74255600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25744400 1.0
F F32 1 0.50000000 0.50000000 0.74255600 1.0
F F33 1 0.24255600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75744400 0.00000000 1.0
F F35 1 0.25744400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24255600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75744400 1.0
F F38 1 0.50000000 0.00000000 0.24255600 1.0
F F39 1 0.24255600 0.50000000 0.00000000 1.0
| [
[
1.8100561607661316,
1.2799029856062203,
3.135109235000001
],
[
5.430168482298394,
3.839708956818658,
9.405327705
],
[
3.620112321532263,
2.5598059712124397,
6.27021847
],
[
0,
0,
0
],
[
2.7420323572706824,
3.801598565519247,
4.74933935879... | [
[
5.430168482298395,
0,
3.135109234999999
],
[
1.81005616076613,
5.119611942424877,
3.1351092350000003
],
[
0,
0,
6.270218469999999
]
] | [
37,
37,
3,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.531285 | 6.5983 | 0.050833 | 225 | 225 | [
"F",
"Li",
"Nd",
"Rb"
] |
mp-505381 | mp-505381 | NaLi3(H2N)4 | # generated using pymatgen
data_NaLi3(H2N)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87598843
_cell_length_b 6.87598843
_cell_length_c 6.87598843
_cell_angle_alpha 136.31203490
_cell_angle_beta 136.31203490
_cell_angle_gamma 63.49829158
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3(H2N)4
_chemical_formula_sum 'Na1 Li3 H8 N4'
_cell_volume 153.08830331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.01018100 0.51018100 0.50000000 1
Li Li3 1 0.48981900 0.98981900 0.50000000 1
H H4 1 0.52101100 0.77585200 0.08072000 1
H H5 1 0.22414800 0.30486800 0.74515900 1
H H6 1 0.55970900 0.47898900 0.25484100 1
H H7 1 0.69513200 0.44029100 0.91928000 1
H H8 1 0.41047600 0.05999300 0.13457200 1
H H9 1 0.94000700 0.07457900 0.35048300 1
H H10 1 0.72409600 0.58952400 0.64951700 1
H H11 1 0.92542100 0.27590400 0.86542800 1
N N12 1 0.33765900 0.86426200 0.00186400 1
N N13 1 0.13573800 0.13760200 0.47339700 1
N N14 1 0.66420500 0.66234100 0.52660300 1
N N15 1 0.86239800 0.33579500 0.99813600 1
| # generated using pymatgen
data_NaLi3(H2N)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11684200
_cell_length_b 5.11684200
_cell_length_c 11.69413201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3(H2N)4
_chemical_formula_sum 'Na2 Li6 H16 N8'
_cell_volume 306.17660711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.00000000 0.01018100 1.0
Li Li4 1 0.50000000 0.00000000 0.48981900 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.00000000 0.50000000 0.51018100 1.0
Li Li7 1 0.00000000 0.50000000 0.98981900 1.0
H H8 1 0.66778050 0.41293950 0.10807150 1.0
H H9 1 0.91293950 0.83221950 0.39192850 1.0
H H10 1 0.08706050 0.16778050 0.39192850 1.0
H H11 1 0.33221950 0.58706050 0.10807150 1.0
H H12 1 0.89204450 0.24252750 0.16794850 1.0
H H13 1 0.74252750 0.60795550 0.33205150 1.0
H H14 1 0.25747250 0.39204450 0.33205150 1.0
H H15 1 0.10795550 0.75747250 0.16794850 1.0
H H16 1 0.16778050 0.91293950 0.60807150 1.0
H H17 1 0.41293950 0.33221950 0.89192850 1.0
H H18 1 0.58706050 0.66778050 0.89192850 1.0
H H19 1 0.83221950 0.08706050 0.60807150 1.0
H H20 1 0.39204450 0.74252750 0.66794850 1.0
H H21 1 0.24252750 0.10795550 0.83205150 1.0
H H22 1 0.75747250 0.89204450 0.83205150 1.0
H H23 1 0.60795550 0.25747250 0.66794850 1.0
N N24 1 0.76423350 0.23763050 0.10002850 1.0
N N25 1 0.73763050 0.73576650 0.39997150 1.0
N N26 1 0.26236950 0.26423350 0.39997150 1.0
N N27 1 0.23576650 0.76236950 0.10002850 1.0
N N28 1 0.26423350 0.73763050 0.60002850 1.0
N N29 1 0.23763050 0.23576650 0.89997150 1.0
N N30 1 0.76236950 0.76423350 0.89997150 1.0
N N31 1 0.73576650 0.26236950 0.60002850 1.0
| [
[
0.6149695867409595,
3.51580146324234,
1.534117241671113
],
[
0,
0,
0
],
[
-0.34101199694458534,
2.3915934750912538,
-0.8506963531322962
],
[
1.5709511704265045,
4.640009451393427,
3.918930836474524
],
[
2.138491703326311,
2.0639676560699116,
... | [
[
4.749455184464354,
0,
-1.903876973650439
],
[
-0.7631922791668387,
4.687735284323121,
-1.9038769732217025
],
[
0,
0,
6.8759884300000005
]
] | [
11,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.560306 | 2.5906 | 0.001868 | 82 | 82 | [
"H",
"Li",
"N",
"Na"
] |
mp-5246 | mp-5246 | KNbO3 | # generated using pymatgen
data_KNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13066084
_cell_length_b 4.13066084
_cell_length_c 4.01755100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.35217280
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbO3
_chemical_formula_sum 'K1 Nb1 O3'
_cell_volume 68.54760260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48983100 0.51016900 0.50000000 1
Nb Nb1 1 0.00484400 0.99515600 0.00000000 1
O O2 1 0.97160900 0.53797600 0.00000000 1
O O3 1 0.46202400 0.02839100 0.00000000 1
O O4 1 0.96369200 0.03630800 0.50000000 1
| # generated using pymatgen
data_KNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82365599
_cell_length_b 5.85956199
_cell_length_c 4.01755100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbO3
_chemical_formula_sum 'K2 Nb2 O6'
_cell_volume 137.09520493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98983100 0.50000000 1.0
K K1 1 0.00000000 0.48983100 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50484400 0.00000000 1.0
Nb Nb3 1 0.00000000 0.00484400 0.00000000 1.0
O O4 1 0.75479250 0.21681650 0.00000000 1.0
O O5 1 0.24520750 0.21681650 0.00000000 1.0
O O6 1 0.50000000 0.46369200 0.50000000 1.0
O O7 1 0.25479250 0.71681650 0.00000000 1.0
O O8 1 0.74520750 0.71681650 0.00000000 1.0
O O9 1 0.00000000 0.96369200 0.50000000 1.0
| [
[
2.0087755,
2.023287509027918,
2.0357621747466332
],
[
-1.2251699154653124e-18,
0.02000854313779885,
0.020131906666733406
],
[
-1.1685753613190953e-16,
1.9084283927948913,
4.025117693868748
],
[
-2.4574445012291243e-16,
4.013311434676665,
1.93313287391593... | [
[
4.017551,
0,
2.4600404862806243e-16
],
[
-2.5292525092183427e-16,
4.1305828112714735,
0.0253892563528909
],
[
0,
0,
4.13066084
]
] | [
19,
41,
8,
8,
8
] | [
1,
1,
1
] | -2.856187 | 2.1256 | 0.000135 | 38 | 38 | [
"K",
"Nb",
"O"
] |
mp-248 | mp-248 | Fe2N | # generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75226010
_cell_length_b 4.75226010
_cell_length_c 4.32056700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2N
_chemical_formula_sum 'Fe6 N3'
_cell_volume 84.50293133
_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
Fe Fe0 1 0.00000000 0.66974400 0.74799700 1
Fe Fe1 1 0.66974400 0.00000000 0.74799700 1
Fe Fe2 1 0.33025600 0.33025600 0.74799700 1
Fe Fe3 1 0.66974400 0.66974400 0.25200300 1
Fe Fe4 1 0.00000000 0.33025600 0.25200300 1
Fe Fe5 1 0.33025600 0.00000000 0.25200300 1
N N6 1 0.66666700 0.33333300 0.50000000 1
N N7 1 0.33333300 0.66666700 0.50000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75226010
_cell_length_b 4.75226010
_cell_length_c 4.32056700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2N
_chemical_formula_sum 'Fe6 N3'
_cell_volume 84.50293253
_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
Fe Fe0 1 0.00000000 0.66974400 0.74799700 1.0
Fe Fe1 1 0.66974400 0.00000000 0.74799700 1.0
Fe Fe2 1 0.33025600 0.33025600 0.74799700 1.0
Fe Fe3 1 0.66974400 0.66974400 0.25200300 1.0
Fe Fe4 1 0.00000000 0.33025600 0.25200300 1.0
Fe Fe5 1 0.33025600 0.00000000 0.25200300 1.0
N N6 1 0.66666667 0.33333333 0.50000000 1.0
N N7 1 0.33333333 0.66666667 0.50000000 1.0
N N8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.0887958457009999,
2.320413022996354e-16,
3.1827976884144
],
[
1.0887958457010003,
1.35919429981724,
0.7847312385297339
],
[
1.088795845701001,
2.7563836149435517,
-1.5913987778182015
],
[
3.2317711542990004,
1.3591942998172404,
-0.784731173055866
],
... | [
[
4.320567,
0,
2.6455842735258407e-16
],
[
1.575677278244821e-15,
4.115577914760792,
-2.3761299508740676
],
[
0,
0,
4.7522601
]
] | [
26,
26,
26,
26,
26,
26,
7,
7,
7
] | [
1,
1,
1
] | -0.149965 | 0 | 0.060402 | 162 | 162 | [
"Fe",
"N"
] |
mp-983602 | mp-983602 | CdAg2Au | # generated using pymatgen
data_CdAg2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73505429
_cell_length_b 4.73505429
_cell_length_c 4.73505429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2Au
_chemical_formula_sum 'Cd1 Ag2 Au1'
_cell_volume 75.06887223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CdAg2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69637800
_cell_length_b 6.69637800
_cell_length_c 6.69637800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2Au
_chemical_formula_sum 'Cd4 Ag8 Au4'
_cell_volume 300.27548830
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag4 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.75000000 0.75000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.3668924344794957,
0.9665389095730398,
2.3675271449999995
],
[
4.100677303438487,
2.8996167287191206,
7.102581434999998
],
[
2.7337848689589914,
1.93307781914608,
4.735054289999998
]
] | [
[
4.100677303438488,
0,
2.367527144999999
],
[
1.3668924344794953,
3.866155638292161,
2.367527144999999
],
[
0,
0,
4.735054289999999
]
] | [
48,
47,
47,
79
] | [
1,
1,
1
] | -0.072224 | 0 | 0.016796 | 225 | 225 | [
"Cd",
"Ag",
"Au"
] |
mp-1215402 | mp-1215402 | ZrGa6(FeCo)3 | # generated using pymatgen
data_ZrGa6(FeCo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97837200
_cell_length_b 6.46111783
_cell_length_c 6.47991457
_cell_angle_alpha 80.18041710
_cell_angle_beta 67.85163707
_cell_angle_gamma 67.89008696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa6(FeCo)3
_chemical_formula_sum 'Zr1 Ga6 Fe3 Co3'
_cell_volume 178.75585508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.67520500 0.82888500 0.82390200 1
Ga Ga2 1 0.32479500 0.17111500 0.17609800 1
Ga Ga3 1 0.00312700 0.66652900 0.33747000 1
Ga Ga4 1 0.99687300 0.33347100 0.66253000 1
Ga Ga5 1 0.66186500 0.33846200 0.34373100 1
Ga Ga6 1 0.33813500 0.66153800 0.65626900 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Co Co10 1 0.48898100 0.24775500 0.75782800 1
Co Co11 1 0.51101900 0.75224500 0.24217200 1
Co Co12 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ZrGa6(FeCo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97837200
_cell_length_b 6.46111783
_cell_length_c 6.47991457
_cell_angle_alpha 80.18041710
_cell_angle_beta 67.85163707
_cell_angle_gamma 67.89008696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa6(FeCo)3
_chemical_formula_sum 'Zr1 Ga6 Fe3 Co3'
_cell_volume 178.75585490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.67520500 0.82888500 0.82390200 1.0
Ga Ga2 1 0.32479500 0.17111500 0.17609800 1.0
Ga Ga3 1 0.00312700 0.66652900 0.33747000 1.0
Ga Ga4 1 0.99687300 0.33347100 0.66253000 1.0
Ga Ga5 1 0.66186500 0.33846200 0.34373100 1.0
Ga Ga6 1 0.33813500 0.66153800 0.65626900 1.0
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1.0
Co Co10 1 0.48898100 0.24775500 0.75782800 1.0
Co Co11 1 0.51101900 0.75224500 0.24217200 1.0
Co Co12 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.9179334104597485,
4.958931634751161,
7.519456077868707
],
[
1.870167721320691,
1.0237217306145543,
1.9392552874761246
],
[
1.4655053221644285,
3.987611964963845,
2.9271071749526687
],
[
5.322595809616011,
1.9950414004018706,
... | [
[
4.611021578319113,
0,
1.8768771336077161
],
[
2.1770795534613265,
5.9826533653657155,
1.101919661737115
],
[
0,
0,
6.47991457
]
] | [
40,
31,
31,
31,
31,
31,
31,
26,
26,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.303255 | 0 | 0.029775 | 2 | 2 | [
"Co",
"Fe",
"Ga",
"Zr"
] |
mp-21426 | mp-21426 | Dy(FeGe)2 | # generated using pymatgen
data_Dy(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81413461
_cell_length_b 5.81413461
_cell_length_c 5.81413461
_cell_angle_alpha 139.99983540
_cell_angle_beta 139.99983540
_cell_angle_gamma 57.85354853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(FeGe)2
_chemical_formula_sum 'Dy1 Fe2 Ge2'
_cell_volume 80.49121727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62780200 0.62780200 0.00000000 1
Ge Ge4 1 0.37219800 0.37219800 0.00000000 1
| # generated using pymatgen
data_Dy(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97711800
_cell_length_b 3.97711800
_cell_length_c 10.17751000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(FeGe)2
_chemical_formula_sum 'Dy2 Fe4 Ge4'
_cell_volume 160.98243465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87219800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62780200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37219800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12780200 1.0
| [
[
0,
0,
0
],
[
2.679175786590931,
0.9260818139892887,
1.5468074675192196
],
[
0.5629943932920206,
2.7782454419678664,
1.5468074679002697
],
[
2.0354409232708766,
2.325584059944413,
-0.22183162988655367
],
[
1.2067292566120746,
1.378743196012741... | [
[
3.7372664832403855,
0,
-1.3602598376713053
],
[
-0.49509630335743443,
3.7043272559571556,
-1.3602598369092052
],
[
0,
0,
5.81413461
]
] | [
66,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.456792 | 0 | 0 | 139 | 139 | [
"Dy",
"Fe",
"Ge"
] |
mp-1078737 | mp-1078737 | HoCoGe2 | # generated using pymatgen
data_HoCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50526491
_cell_length_b 8.50526491
_cell_length_c 4.18946700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.88333068
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCoGe2
_chemical_formula_sum 'Ho2 Co2 Ge4'
_cell_volume 142.82455459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89183000 0.10817000 0.25000000 1
Ho Ho1 1 0.10817000 0.89183000 0.75000000 1
Co Co2 1 0.68130200 0.31869800 0.25000000 1
Co Co3 1 0.31869800 0.68130200 0.75000000 1
Ge Ge4 1 0.54458200 0.45541800 0.25000000 1
Ge Ge5 1 0.45541800 0.54458200 0.75000000 1
Ge Ge6 1 0.25166600 0.74833400 0.25000000 1
Ge Ge7 1 0.74833400 0.25166600 0.75000000 1
| # generated using pymatgen
data_HoCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13202200
_cell_length_b 16.50104600
_cell_length_c 4.18946700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCoGe2
_chemical_formula_sum 'Ho4 Co4 Ge8'
_cell_volume 285.64910903
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60817000 0.25000000 1.0
Ho Ho1 1 0.00000000 0.89183000 0.75000000 1.0
Ho Ho2 1 0.00000000 0.10817000 0.25000000 1.0
Ho Ho3 1 0.50000000 0.39183000 0.75000000 1.0
Co Co4 1 0.50000000 0.81869800 0.25000000 1.0
Co Co5 1 0.00000000 0.68130200 0.75000000 1.0
Co Co6 1 0.00000000 0.31869800 0.25000000 1.0
Co Co7 1 0.50000000 0.18130200 0.75000000 1.0
Ge Ge8 1 0.50000000 0.95541800 0.25000000 1.0
Ge Ge9 1 0.00000000 0.54458200 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74833400 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75166600 0.75000000 1.0
Ge Ge12 1 0.00000000 0.45541800 0.25000000 1.0
Ge Ge13 1 0.50000000 0.04458200 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24833400 0.25000000 1.0
Ge Ge15 1 0.00000000 0.25166600 0.75000000 1.0
| [
[
3.5746895988220917,
1.0473667499999997,
5.770098944683863
],
[
0.43357385813954014,
3.1421002499999995,
1.7314579103205243
],
[
2.730837909754873,
1.0473667499999997,
2.4002147721410183
],
[
1.2774255472067584,
3.1421002499999995,
5.101342082863368
],
... | [
[
4.008263456961631,
0,
-1.0037080549956126
],
[
6.737176772772828e-16,
4.189467,
2.5653086758417318e-16
],
[
0,
0,
8.50526491
]
] | [
67,
67,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.616546 | 0 | 0.0105 | 63 | 63 | [
"Co",
"Ge",
"Ho"
] |
mp-1103035 | mp-1103035 | ErGaRh | # generated using pymatgen
data_ErGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35862900
_cell_length_b 6.75933400
_cell_length_c 7.75905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaRh
_chemical_formula_sum 'Er4 Ga4 Rh4'
_cell_volume 228.59293787
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.98015600 0.30738900 1
Er Er1 1 0.25000000 0.48015600 0.19261100 1
Er Er2 1 0.75000000 0.01984400 0.69261100 1
Er Er3 1 0.75000000 0.51984400 0.80738900 1
Ga Ga4 1 0.25000000 0.33602900 0.57238600 1
Ga Ga5 1 0.25000000 0.83602900 0.92761400 1
Ga Ga6 1 0.75000000 0.66397100 0.42761400 1
Ga Ga7 1 0.75000000 0.16397100 0.07238600 1
Rh Rh8 1 0.25000000 0.22916200 0.89547600 1
Rh Rh9 1 0.25000000 0.72916200 0.60452400 1
Rh Rh10 1 0.75000000 0.77083800 0.10452400 1
Rh Rh11 1 0.75000000 0.27083800 0.39547600 1
| # generated using pymatgen
data_ErGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35862900
_cell_length_b 6.75933400
_cell_length_c 7.75905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaRh
_chemical_formula_sum 'Er4 Ga4 Rh4'
_cell_volume 228.59293787
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.98015600 0.69261100 1.0
Er Er1 1 0.25000000 0.48015600 0.80738900 1.0
Er Er2 1 0.75000000 0.01984400 0.30738900 1.0
Er Er3 1 0.75000000 0.51984400 0.19261100 1.0
Ga Ga4 1 0.25000000 0.33602900 0.42761400 1.0
Ga Ga5 1 0.25000000 0.83602900 0.07238600 1.0
Ga Ga6 1 0.75000000 0.66397100 0.57238600 1.0
Ga Ga7 1 0.75000000 0.16397100 0.92761400 1.0
Rh Rh8 1 0.25000000 0.22916200 0.10452400 1.0
Rh Rh9 1 0.25000000 0.72916200 0.39547600 1.0
Rh Rh10 1 0.75000000 0.77083800 0.89547600 1.0
Rh Rh11 1 0.75000000 0.27083800 0.60452400 1.0
| [
[
1.0896572499999995,
6.625201776104,
2.3850490795620005
],
[
1.0896572499999997,
3.2455347761040003,
1.4944799204380002
],
[
3.2689717499999995,
0.134132223896,
5.3740089204379995
],
[
3.2689717499999995,
3.5137992238959996,
6.264578079562
],
[
1.... | [
[
4.358629,
0,
2.668890526760414e-16
],
[
-4.138898373733938e-16,
6.759334,
4.138898373733938e-16
],
[
0,
0,
7.759058
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.909515 | 0 | 0 | 62 | 62 | [
"Er",
"Ga",
"Rh"
] |
mp-997001 | mp-997001 | AgHgO2 | # generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90488000
_cell_length_b 5.68666000
_cell_length_c 6.13413999
_cell_angle_alpha 72.11631788
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgO2
_chemical_formula_sum 'Ag2 Hg2 O4'
_cell_volume 129.63147054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Hg Hg2 1 0.50000000 0.00000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.70366000 0.28259000 0.79508000 1
O O5 1 0.29634000 0.71741000 0.20492000 1
O O6 1 0.79634000 0.28259000 0.29508000 1
O O7 1 0.20366000 0.71741000 0.70492000 1
| # generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68666000
_cell_length_b 3.90488000
_cell_length_c 6.13413999
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.88368212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgO2
_chemical_formula_sum 'Ag2 Hg2 O4'
_cell_volume 129.63147064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg2 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.71741000 0.29634000 0.79508000 1.0
O O5 1 0.28259000 0.70366000 0.20492000 1.0
O O6 1 0.71741000 0.20366000 0.29508000 1.0
O O7 1 0.28259000 0.79634000 0.70492000 1.0
| [
[
1.9524399999999997,
2.7059456986481685,
5.260994317808083
],
[
3.90488,
2.7059456986481685,
2.1939243228080825
],
[
1.95244,
0,
3.067069995
],
[
0,
0,
0
],
[
1.1571721391999998,
3.882545007334365,
3.6243251498747937
],
[
2.7477078... | [
[
3.90488,
0,
2.391049396527258e-16
],
[
-3.313827738516028e-16,
5.411891397296337,
-1.7462913443838348
],
[
0,
0,
6.13413999
]
] | [
47,
47,
80,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.50798 | 0 | 0.03361 | 14 | 14 | [
"Ag",
"Hg",
"O"
] |
mp-1207742 | mp-1207742 | Y2OsC2 | # generated using pymatgen
data_Y2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14337200
_cell_length_b 6.45722000
_cell_length_c 9.83736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2OsC2
_chemical_formula_sum 'Y8 Os4 C8'
_cell_volume 326.71736419
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68672700 0.55208300 1
Y Y1 1 0.75000000 0.31327300 0.44791700 1
Y Y2 1 0.75000000 0.81327300 0.05208300 1
Y Y3 1 0.25000000 0.18672700 0.94791700 1
Y Y4 1 0.25000000 0.52338600 0.22165400 1
Y Y5 1 0.75000000 0.47661400 0.77834600 1
Y Y6 1 0.75000000 0.97661400 0.72165400 1
Y Y7 1 0.25000000 0.02338600 0.27834600 1
Os Os8 1 0.25000000 0.72917000 0.86387300 1
Os Os9 1 0.75000000 0.27083000 0.13612700 1
Os Os10 1 0.75000000 0.77083000 0.36387300 1
Os Os11 1 0.25000000 0.22917000 0.63612700 1
C C12 1 0.25000000 0.46594400 0.75789100 1
C C13 1 0.75000000 0.53405600 0.24210900 1
C C14 1 0.75000000 0.03405600 0.25789100 1
C C15 1 0.25000000 0.96594400 0.74210900 1
C C16 1 0.25000000 0.82230800 0.05138900 1
C C17 1 0.75000000 0.17769200 0.94861100 1
C C18 1 0.75000000 0.67769200 0.55138900 1
C C19 1 0.25000000 0.32230800 0.44861100 1
| # generated using pymatgen
data_Y2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14337200
_cell_length_b 6.45722000
_cell_length_c 9.83736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2OsC2
_chemical_formula_sum 'Y8 Os4 C8'
_cell_volume 326.71736419
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18672700 0.05208300 1.0
Y Y1 1 0.75000000 0.81327300 0.94791700 1.0
Y Y2 1 0.75000000 0.31327300 0.55208300 1.0
Y Y3 1 0.25000000 0.68672700 0.44791700 1.0
Y Y4 1 0.25000000 0.02338600 0.72165400 1.0
Y Y5 1 0.75000000 0.97661400 0.27834600 1.0
Y Y6 1 0.75000000 0.47661400 0.22165400 1.0
Y Y7 1 0.25000000 0.52338600 0.77834600 1.0
Os Os8 1 0.25000000 0.22917000 0.36387300 1.0
Os Os9 1 0.75000000 0.77083000 0.63612700 1.0
Os Os10 1 0.75000000 0.27083000 0.86387300 1.0
Os Os11 1 0.25000000 0.72917000 0.13612700 1.0
C C12 1 0.25000000 0.96594400 0.25789100 1.0
C C13 1 0.75000000 0.03405600 0.74210900 1.0
C C14 1 0.75000000 0.53405600 0.75789100 1.0
C C15 1 0.25000000 0.46594400 0.24210900 1.0
C C16 1 0.25000000 0.32230800 0.55138900 1.0
C C17 1 0.75000000 0.67769200 0.44861100 1.0
C C18 1 0.75000000 0.17769200 0.05138900 1.0
C C19 1 0.25000000 0.82230800 0.94861100 1.0
| [
[
1.2858429999999998,
4.4343473189400004,
5.431040877129
],
[
3.8575290000000004,
2.0228726810600004,
4.406322122871001
],
[
3.857529,
5.251482681060001,
0.5123593771290005
],
[
1.285843,
1.20573731894,
9.325003622871
],
[
1.2858429999999998,
3... | [
[
5.143372,
0,
3.1494070283120603e-16
],
[
-3.9539069021951364e-16,
6.45722,
3.9539069021951364e-16
],
[
0,
0,
9.837363
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
76,
76,
76,
76,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.378251 | 0 | 0 | 62 | 62 | [
"C",
"Os",
"Y"
] |
mp-1106276 | mp-1106276 | Tb3Ir | # generated using pymatgen
data_Tb3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37004200
_cell_length_b 7.26395700
_cell_length_c 9.35835700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ir
_chemical_formula_sum 'Tb12 Ir4'
_cell_volume 433.02719219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32872700 0.67638400 0.06350200 1
Tb Tb1 1 0.17127300 0.17638400 0.43649800 1
Tb Tb2 1 0.67127300 0.32361600 0.56350200 1
Tb Tb3 1 0.82872700 0.82361600 0.93649800 1
Tb Tb4 1 0.67127300 0.32361600 0.93649800 1
Tb Tb5 1 0.82872700 0.82361600 0.56350200 1
Tb Tb6 1 0.32872700 0.67638400 0.43649800 1
Tb Tb7 1 0.17127300 0.17638400 0.06350200 1
Tb Tb8 1 0.86539800 0.53525800 0.25000000 1
Tb Tb9 1 0.63460200 0.03525800 0.25000000 1
Tb Tb10 1 0.13460200 0.46474200 0.75000000 1
Tb Tb11 1 0.36539800 0.96474200 0.75000000 1
Ir Ir12 1 0.05141600 0.88174900 0.25000000 1
Ir Ir13 1 0.44858400 0.38174900 0.25000000 1
Ir Ir14 1 0.94858400 0.11825100 0.75000000 1
Ir Ir15 1 0.55141600 0.61825100 0.75000000 1
| # generated using pymatgen
data_Tb3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37004200
_cell_length_b 7.26395700
_cell_length_c 9.35835700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ir
_chemical_formula_sum 'Tb12 Ir4'
_cell_volume 433.02719219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32872700 0.67638400 0.06350200 1.0
Tb Tb1 1 0.17127300 0.17638400 0.43649800 1.0
Tb Tb2 1 0.67127300 0.32361600 0.56350200 1.0
Tb Tb3 1 0.82872700 0.82361600 0.93649800 1.0
Tb Tb4 1 0.67127300 0.32361600 0.93649800 1.0
Tb Tb5 1 0.82872700 0.82361600 0.56350200 1.0
Tb Tb6 1 0.32872700 0.67638400 0.43649800 1.0
Tb Tb7 1 0.17127300 0.17638400 0.06350200 1.0
Tb Tb8 1 0.86539800 0.53525800 0.25000000 1.0
Tb Tb9 1 0.63460200 0.03525800 0.25000000 1.0
Tb Tb10 1 0.13460200 0.46474200 0.75000000 1.0
Tb Tb11 1 0.36539800 0.96474200 0.75000000 1.0
Ir Ir12 1 0.05141600 0.88174900 0.25000000 1.0
Ir Ir13 1 0.44858400 0.38174900 0.25000000 1.0
Ir Ir14 1 0.94858400 0.11825100 0.75000000 1.0
Ir Ir15 1 0.55141600 0.61825100 0.75000000 1.0
| [
[
2.0940047965339996,
4.913224291488,
0.5942743862140004
],
[
1.091016203466,
1.2812457914880002,
4.084904113786
],
[
4.276037203466,
2.3507327085120004,
5.273452886214
],
[
5.2790257965339995,
5.982711208512001,
8.764082613786002
],
[
4.2760372034... | [
[
6.370042,
0,
3.900525772867102e-16
],
[
-4.447890844597005e-16,
7.263957,
4.447890844597005e-16
],
[
0,
0,
9.358357
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.565667 | 0 | 0 | 62 | 62 | [
"Ir",
"Tb"
] |
mp-1220038 | mp-1220038 | OsPt3 | # generated using pymatgen
data_OsPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21823735
_cell_length_b 9.21823735
_cell_length_c 9.21823704
_cell_angle_alpha 17.43327177
_cell_angle_beta 17.43327177
_cell_angle_gamma 17.43327414
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPt3
_chemical_formula_sum 'Os1 Pt3'
_cell_volume 61.35927538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.25310100 0.25310100 0.25310100 1
Pt Pt2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.74689900 0.74689900 0.74689900 1
| # generated using pymatgen
data_OsPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79400779
_cell_length_b 2.79400779
_cell_length_c 27.22799376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPt3
_chemical_formula_sum 'Os3 Pt9'
_cell_volume 184.07783544
_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
Os Os0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.66666667 0.33333333 0.33333333 1.0
Os Os2 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt3 1 0.00000000 0.00000000 0.25310100 1.0
Pt Pt4 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt5 1 0.66666667 0.33333333 0.08023233 1.0
Pt Pt6 1 0.66666667 0.33333333 0.58643433 1.0
Pt Pt7 1 1.00000000 1.00000000 0.50000000 1.0
Pt Pt8 1 0.33333333 0.66666667 0.41356567 1.0
Pt Pt9 1 0.33333333 0.66666667 0.91976767 1.0
Pt Pt10 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt11 1 0.00000000 0.00000000 0.74689900 1.0
| [
[
0,
0,
0
],
[
1.040281816197386,
0.610019828100927,
2.4331408183739045
],
[
2.0550725129442116,
1.205091698770307,
5.0325439856382745
],
[
3.069863209691037,
1.8001635694396874,
7.631947152902641
]
] | [
[
2.7617366298052444,
0,
0.42342546563827266
],
[
1.3484083960831788,
2.410183397540614,
0.42342546563827266
],
[
0,
0,
9.21823704
]
] | [
76,
78,
78,
78
] | [
1,
1,
1
] | 0.07754 | 0 | 0.07754 | 166 | 166 | [
"Os",
"Pt"
] |
mp-560170 | mp-560170 | Nd5Te2Cl3O10 | # generated using pymatgen
data_Nd5Te2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01467291
_cell_length_b 7.01467291
_cell_length_c 10.24414050
_cell_angle_alpha 89.67914056
_cell_angle_beta 89.67914056
_cell_angle_gamma 48.01853510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Te2Cl3O10
_chemical_formula_sum 'Nd5 Te2 Cl3 O10'
_cell_volume 374.69865423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39734200 0.39734200 0.23143400 1
Nd Nd1 1 0.70953600 0.70953600 0.10459300 1
Nd Nd2 1 0.60265800 0.60265800 0.76856600 1
Nd Nd3 1 0.29046400 0.29046400 0.89540700 1
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.91633100 0.91633100 0.67223100 1
Te Te6 1 0.08366900 0.08366900 0.32776900 1
Cl Cl7 1 0.83689100 0.83689100 0.35132100 1
Cl Cl8 1 0.16310900 0.16310900 0.64867900 1
Cl Cl9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.89265800 0.39941300 0.94208000 1
O O11 1 0.60058700 0.10734200 0.05792000 1
O O12 1 0.80801800 0.29322800 0.20404600 1
O O13 1 0.39941300 0.89265800 0.94208000 1
O O14 1 0.70677200 0.19198200 0.79595400 1
O O15 1 0.10734200 0.60058700 0.05792000 1
O O16 1 0.29322800 0.80801800 0.20404600 1
O O17 1 0.22421900 0.22421900 0.28177600 1
O O18 1 0.19198200 0.70677200 0.79595400 1
O O19 1 0.77578100 0.77578100 0.71822400 1
| # generated using pymatgen
data_Nd5Te2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.81552200
_cell_length_b 5.70832200
_cell_length_c 10.24414050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35125005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Te2Cl3O10
_chemical_formula_sum 'Nd10 Te4 Cl6 O20'
_cell_volume 749.39730823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89734200 0.50000000 0.76856600 1.0
Nd Nd1 1 0.70953600 0.00000000 0.89540700 1.0
Nd Nd2 1 0.60265800 0.00000000 0.23143400 1.0
Nd Nd3 1 0.79046400 0.50000000 0.10459300 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.39734200 0.00000000 0.76856600 1.0
Nd Nd6 1 0.20953600 0.50000000 0.89540700 1.0
Nd Nd7 1 0.10265800 0.50000000 0.23143400 1.0
Nd Nd8 1 0.29046400 0.00000000 0.10459300 1.0
Nd Nd9 1 0.50000000 0.50000000 0.00000000 1.0
Te Te10 1 0.91633100 0.00000000 0.32776900 1.0
Te Te11 1 0.58366900 0.50000000 0.67223100 1.0
Te Te12 1 0.41633100 0.50000000 0.32776900 1.0
Te Te13 1 0.08366900 0.00000000 0.67223100 1.0
Cl Cl14 1 0.83689100 0.00000000 0.64867900 1.0
Cl Cl15 1 0.66310900 0.50000000 0.35132100 1.0
Cl Cl16 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl17 1 0.33689100 0.50000000 0.64867900 1.0
Cl Cl18 1 0.16310900 0.00000000 0.35132100 1.0
Cl Cl19 1 0.50000000 0.00000000 0.50000000 1.0
O O20 1 0.64603550 0.75337750 0.05792000 1.0
O O21 1 0.85396450 0.25337750 0.94208000 1.0
O O22 1 0.55062300 0.74260500 0.79595400 1.0
O O23 1 0.64603550 0.24662250 0.05792000 1.0
O O24 1 0.94937700 0.24260500 0.20404600 1.0
O O25 1 0.85396450 0.74662250 0.94208000 1.0
O O26 1 0.55062300 0.25739500 0.79595400 1.0
O O27 1 0.72421900 0.50000000 0.71822400 1.0
O O28 1 0.94937700 0.75739500 0.20404600 1.0
O O29 1 0.77578100 0.00000000 0.28177600 1.0
O O30 1 0.14603550 0.25337750 0.05792000 1.0
O O31 1 0.35396450 0.75337750 0.94208000 1.0
O O32 1 0.05062300 0.24260500 0.79595400 1.0
O O33 1 0.14603550 0.74662250 0.05792000 1.0
O O34 1 0.44937700 0.74260500 0.20404600 1.0
O O35 1 0.35396450 0.24662250 0.94208000 1.0
O O36 1 0.05062300 0.75739500 0.79595400 1.0
O O37 1 0.22421900 0.00000000 0.71822400 1.0
O O38 1 0.44937700 0.25739500 0.20404600 1.0
O O39 1 0.27578100 0.50000000 0.28177600 1.0
| [
[
-1.6336971505382337e-15,
5.092049453984297,
2.402059459090099
],
[
2.8541609996269677,
2.685262756995367,
1.0879275158584676
],
[
2.8541609996269672,
1.315591135211279,
7.881363380321666
],
[
-1.25152377386686e-15,
3.722377832200207,
9.195495323553297
... | [
[
5.708321999253938,
0,
3.4953391324443775e-16
],
[
-2.854160999626971,
6.407640589195575,
0.03928233941176523
],
[
0,
0,
10.2441405
]
] | [
60,
60,
60,
60,
60,
52,
52,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.036891 | 3.386 | 0 | 12 | 12 | [
"Cl",
"Nd",
"O",
"Te"
] |
mp-1215616 | mp-1215616 | ZnFe4NiO8 | # generated using pymatgen
data_ZnFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03528224
_cell_length_b 6.03528224
_cell_length_c 6.03528224
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4NiO8
_chemical_formula_sum 'Zn1 Fe4 Ni1 O8'
_cell_volume 155.44535777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.37538000 0.87487300 0.87487300 1
Fe Fe2 1 0.87487300 0.37538000 0.87487300 1
Fe Fe3 1 0.87487300 0.87487300 0.37538000 1
Fe Fe4 1 0.87487300 0.87487300 0.87487300 1
Ni Ni5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.65355800 0.11548100 0.11548100 1
O O7 1 0.11548100 0.65355800 0.11548100 1
O O8 1 0.11548100 0.11548100 0.65355800 1
O O9 1 0.11548100 0.11548100 0.11548100 1
O O10 1 0.09355800 0.63548100 0.63548100 1
O O11 1 0.63548100 0.09355800 0.63548100 1
O O12 1 0.63548100 0.63548100 0.09355800 1
O O13 1 0.63548100 0.63548100 0.63548100 1
| # generated using pymatgen
data_ZnFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53517800
_cell_length_b 8.53517800
_cell_length_c 8.53517800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4NiO8
_chemical_formula_sum 'Zn4 Fe16 Ni4 O32'
_cell_volume 621.78143032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.62512667 0.87487333 0.37487333 1.0
Fe Fe5 1 0.62512667 0.62512667 0.12512667 1.0
Fe Fe6 1 0.87487333 0.87487333 0.12512667 1.0
Fe Fe7 1 0.87487333 0.62512667 0.37487333 1.0
Fe Fe8 1 0.62512667 0.37487333 0.87487333 1.0
Fe Fe9 1 0.62512667 0.12512667 0.62512667 1.0
Fe Fe10 1 0.87487333 0.37487333 0.62512667 1.0
Fe Fe11 1 0.87487333 0.12512667 0.87487333 1.0
Fe Fe12 1 0.12512667 0.87487333 0.87487333 1.0
Fe Fe13 1 0.12512667 0.62512667 0.62512667 1.0
Fe Fe14 1 0.37487333 0.87487333 0.62512667 1.0
Fe Fe15 1 0.37487333 0.62512667 0.87487333 1.0
Fe Fe16 1 0.12512667 0.37487333 0.37487333 1.0
Fe Fe17 1 0.12512667 0.12512667 0.12512667 1.0
Fe Fe18 1 0.37487333 0.37487333 0.12512667 1.0
Fe Fe19 1 0.37487333 0.12512667 0.37487333 1.0
Ni Ni20 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni21 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni22 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni23 1 0.25000000 0.75000000 0.25000000 1.0
O O24 1 0.88451933 0.11548067 0.11548067 1.0
O O25 1 0.88451933 0.38451933 0.38451933 1.0
O O26 1 0.61548067 0.11548067 0.38451933 1.0
O O27 1 0.61548067 0.38451933 0.11548067 1.0
O O28 1 0.86451933 0.13548067 0.63548067 1.0
O O29 1 0.86451933 0.86451933 0.36451933 1.0
O O30 1 0.63548067 0.13548067 0.86451933 1.0
O O31 1 0.63548067 0.86451933 0.13548067 1.0
O O32 1 0.88451933 0.61548067 0.61548067 1.0
O O33 1 0.88451933 0.88451933 0.88451933 1.0
O O34 1 0.61548067 0.61548067 0.88451933 1.0
O O35 1 0.61548067 0.88451933 0.61548067 1.0
O O36 1 0.86451933 0.63548067 0.13548067 1.0
O O37 1 0.86451933 0.36451933 0.86451933 1.0
O O38 1 0.63548067 0.63548067 0.36451933 1.0
O O39 1 0.63548067 0.36451933 0.63548067 1.0
O O40 1 0.38451933 0.11548067 0.61548067 1.0
O O41 1 0.38451933 0.38451933 0.88451933 1.0
O O42 1 0.11548067 0.11548067 0.88451933 1.0
O O43 1 0.11548067 0.38451933 0.61548067 1.0
O O44 1 0.36451933 0.13548067 0.13548067 1.0
O O45 1 0.36451933 0.86451933 0.86451933 1.0
O O46 1 0.13548067 0.13548067 0.36451933 1.0
O O47 1 0.13548067 0.86451933 0.63548067 1.0
O O48 1 0.38451933 0.61548067 0.11548067 1.0
O O49 1 0.38451933 0.88451933 0.38451933 1.0
O O50 1 0.11548067 0.61548067 0.38451933 1.0
O O51 1 0.11548067 0.88451933 0.11548067 1.0
O O52 1 0.36451933 0.63548067 0.63548067 1.0
O O53 1 0.36451933 0.36451933 0.36451933 1.0
O O54 1 0.13548067 0.63548067 0.86451933 1.0
O O55 1 0.13548067 0.36451933 0.13548067 1.0
| [
[
3.484471825899367,
2.4638936569469143,
6.035282239999999
],
[
0.8719977856108807,
0.6165992432255935,
4.524931735952158
],
[
0.8719977856108833,
0.616599243225594,
1.5103505040478395
],
[
1.7422324284778565,
3.0779945120043637,
3.017641119999998
],
[... | [
[
5.2267077388490515,
0,
3.017641119999999
],
[
1.7422359129496825,
4.927787313893828,
3.0176411199999986
],
[
0,
0,
6.035282239999999
]
] | [
30,
26,
26,
26,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.626809 | 0 | 0.041228 | 216 | 216 | [
"Fe",
"Ni",
"O",
"Zn"
] |
mp-1183908 | mp-1183908 | CaSmIn2 | # generated using pymatgen
data_CaSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59170709
_cell_length_b 5.59170709
_cell_length_c 5.59170709
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmIn2
_chemical_formula_sum 'Ca1 Sm1 In2'
_cell_volume 123.62839832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_CaSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90786800
_cell_length_b 7.90786800
_cell_length_c 7.90786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmIn2
_chemical_formula_sum 'Ca4 Sm4 In8'
_cell_volume 494.51359394
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.228373593641038,
2.2828048602671625,
5.591707089999999
],
[
0,
0,
0
],
[
1.6141867968205175,
1.141402430133582,
2.795853544999999
],
[
4.842560390461557,
3.424207290400743,
8.387560635
]
] | [
[
4.842560390461558,
0,
2.7958535450000004
],
[
1.6141867968205192,
4.565609720534323,
2.795853545
],
[
0,
0,
5.591707089999999
]
] | [
20,
62,
49,
49
] | [
1,
1,
1
] | -0.432347 | 0 | 0.044575 | 225 | 225 | [
"Ca",
"In",
"Sm"
] |
mp-23443 | mp-23443 | MnTlI3 | # generated using pymatgen
data_MnTlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32292800
_cell_length_b 10.24003600
_cell_length_c 16.43102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlI3
_chemical_formula_sum 'Mn4 Tl4 I12'
_cell_volume 727.35099356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.16208500 0.05579400 1
Mn Mn1 1 0.75000000 0.83791500 0.94420600 1
Mn Mn2 1 0.25000000 0.66208500 0.44420600 1
Mn Mn3 1 0.75000000 0.33791500 0.55579400 1
Tl Tl4 1 0.25000000 0.44366900 0.82473200 1
Tl Tl5 1 0.75000000 0.55633100 0.17526800 1
Tl Tl6 1 0.25000000 0.94366900 0.67526800 1
Tl Tl7 1 0.75000000 0.05633100 0.32473200 1
I I8 1 0.75000000 0.47997400 0.39782100 1
I I9 1 0.25000000 0.52002600 0.60217900 1
I I10 1 0.75000000 0.97997400 0.10217900 1
I I11 1 0.25000000 0.02002600 0.89782100 1
I I12 1 0.75000000 0.21958300 0.70998200 1
I I13 1 0.25000000 0.78041700 0.29001800 1
I I14 1 0.75000000 0.71958300 0.79001800 1
I I15 1 0.25000000 0.28041700 0.20998200 1
I I16 1 0.75000000 0.32699200 0.99439300 1
I I17 1 0.25000000 0.67300800 0.00560700 1
I I18 1 0.75000000 0.82699200 0.50560700 1
I I19 1 0.25000000 0.17300800 0.49439300 1
| # generated using pymatgen
data_MnTlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32292800
_cell_length_b 10.24003600
_cell_length_c 16.43102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlI3
_chemical_formula_sum 'Mn4 Tl4 I12'
_cell_volume 727.35099356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.66208500 0.55579400 1.0
Mn Mn1 1 0.75000000 0.33791500 0.44420600 1.0
Mn Mn2 1 0.25000000 0.16208500 0.94420600 1.0
Mn Mn3 1 0.75000000 0.83791500 0.05579400 1.0
Tl Tl4 1 0.25000000 0.94366900 0.32473200 1.0
Tl Tl5 1 0.75000000 0.05633100 0.67526800 1.0
Tl Tl6 1 0.25000000 0.44366900 0.17526800 1.0
Tl Tl7 1 0.75000000 0.55633100 0.82473200 1.0
I I8 1 0.75000000 0.97997400 0.89782100 1.0
I I9 1 0.25000000 0.02002600 0.10217900 1.0
I I10 1 0.75000000 0.47997400 0.60217900 1.0
I I11 1 0.25000000 0.52002600 0.39782100 1.0
I I12 1 0.75000000 0.71958300 0.20998200 1.0
I I13 1 0.25000000 0.28041700 0.79001800 1.0
I I14 1 0.75000000 0.21958300 0.29001800 1.0
I I15 1 0.25000000 0.78041700 0.70998200 1.0
I I16 1 0.75000000 0.82699200 0.49439300 1.0
I I17 1 0.25000000 0.17300800 0.50560700 1.0
I I18 1 0.75000000 0.32699200 0.00560700 1.0
I I19 1 0.25000000 0.67300800 0.99439300 1.0
| [
[
1.080732,
1.6597562350600001,
0.9167523856740003
],
[
3.2421959999999994,
8.58027976494,
15.514268614326001
],
[
1.0807319999999996,
6.7797742350600005,
7.2987581143260005
],
[
3.242196,
3.4602617649400003,
9.132262885674
],
[
1.0807319999999998,... | [
[
4.322928,
0,
2.647029969072235e-16
],
[
-6.270213655276833e-16,
10.240036,
6.270213655276833e-16
],
[
0,
0,
16.431021
]
] | [
25,
25,
25,
25,
81,
81,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.755026 | 0.0018 | 0.017022 | 62 | 62 | [
"I",
"Mn",
"Tl"
] |
mp-1276496 | mp-1276496 | NaV2O4 | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08483132
_cell_length_b 6.07680469
_cell_length_c 6.66091390
_cell_angle_alpha 117.10232620
_cell_angle_beta 102.26080571
_cell_angle_gamma 89.63871637
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 178.06963137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74736000 0.69756200 0.00054900 1
Na Na1 1 0.25238300 0.30129500 0.99907200 1
V V2 1 0.25302000 0.86407700 0.49509600 1
V V3 1 0.75249400 0.62520000 0.49950300 1
V V4 1 0.24723200 0.37541500 0.50144700 1
V V5 1 0.74788200 0.13576500 0.50421000 1
O O6 1 0.03793900 0.53840700 0.31127100 1
O O7 1 0.48151800 0.20839100 0.68261400 1
O O8 1 0.96249800 0.46098600 0.68999900 1
O O9 1 0.51748600 0.79158300 0.31642500 1
O O10 1 0.46358900 0.71663100 0.67940500 1
O O11 1 0.01538700 0.03306000 0.32561200 1
O O12 1 0.53740700 0.28512400 0.32157500 1
O O13 1 0.98380500 0.96650300 0.67322100 1
| # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08483132
_cell_length_b 6.07680469
_cell_length_c 6.66091390
_cell_angle_alpha 117.10232620
_cell_angle_beta 102.26080571
_cell_angle_gamma 89.63871637
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 178.06963146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74736000 0.69756200 0.00054900 1.0
Na Na1 1 0.25264000 0.30243800 0.99945100 1.0
V V2 1 0.25302000 0.86407700 0.49509600 1.0
V V3 1 0.75249400 0.62520000 0.49950300 1.0
V V4 1 0.24750600 0.37480000 0.50049700 1.0
V V5 1 0.74698000 0.13592300 0.50490400 1.0
O O6 1 0.03793900 0.53840700 0.31127100 1.0
O O7 1 0.48151800 0.20839100 0.68261400 1.0
O O8 1 0.96206100 0.46159300 0.68872900 1.0
O O9 1 0.51848200 0.79160900 0.31738600 1.0
O O10 1 0.46358900 0.71663100 0.67940500 1.0
O O11 1 0.01538700 0.03306000 0.32561200 1.0
O O12 1 0.53641100 0.28336900 0.32059500 1.0
O O13 1 0.98461300 0.96694000 0.67438800 1.0
| [
[
1.0852304813587024,
1.6271828405913635,
1.1137564419030428
],
[
3.3218253426481805,
3.7591863014415807,
9.396376707090413
],
[
3.6351857143603183,
0.7312955820422702,
4.4806990596859855
],
[
1.0190218302495724,
2.0165062877470525,
4.632034792303986
],
... | [
[
4.968851775595499,
0,
1.0798247936653445
],
[
-0.5624300889033274,
5.380219551086053,
2.768477057447578
],
[
0,
0,
6.6609139
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.411288 | 0.758 | 0.030974 | 2 | 2 | [
"Na",
"O",
"V"
] |
mp-1079288 | mp-1079288 | Pr(PRh)2 | # generated using pymatgen
data_Pr(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18549000
_cell_length_b 4.18549000
_cell_length_c 9.63798900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(PRh)2
_chemical_formula_sum 'Pr2 P4 Rh4'
_cell_volume 168.84143849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.25762600 1
Pr Pr1 1 0.50000000 0.00000000 0.74237400 1
P P2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.00000000 0.50000000 0.86223300 1
P P5 1 0.50000000 0.00000000 0.13776700 1
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1
Rh Rh8 1 0.00000000 0.50000000 0.61241200 1
Rh Rh9 1 0.50000000 0.00000000 0.38758800 1
| # generated using pymatgen
data_Pr(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18549000
_cell_length_b 4.18549000
_cell_length_c 9.63798900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(PRh)2
_chemical_formula_sum 'Pr2 P4 Rh4'
_cell_volume 168.84143849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.25762600 1.0
Pr Pr1 1 0.50000000 0.00000000 0.74237400 1.0
P P2 1 0.00000000 0.00000000 0.50000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.00000000 0.50000000 0.86223300 1.0
P P5 1 0.50000000 0.00000000 0.13776700 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.61241200 1.0
Rh Rh9 1 0.50000000 0.00000000 0.38758800 1.0
| [
[
-1.2814367328408137e-16,
2.092745,
2.482996554114
],
[
2.092745,
0,
7.154992445885999
],
[
0,
0,
4.8189945
],
[
2.092745,
2.092745,
4.8189945
],
[
-1.2814367328408137e-16,
2.092745,
8.310192169437
],
[
2.092745,
0,
1.32779... | [
[
4.18549,
0,
2.5628734656816274e-16
],
[
-2.5628734656816274e-16,
4.18549,
2.5628734656816274e-16
],
[
0,
0,
9.637989
]
] | [
59,
59,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.094017 | 0 | 0 | 129 | 129 | [
"P",
"Pr",
"Rh"
] |
mp-1227735 | mp-1227735 | BaSr(FeO3)2 | # generated using pymatgen
data_BaSr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98661704
_cell_length_b 3.98618504
_cell_length_c 15.84886700
_cell_angle_alpha 89.99999639
_cell_angle_beta 89.99999639
_cell_angle_gamma 90.01524955
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr(FeO3)2
_chemical_formula_sum 'Ba2 Sr2 Fe4 O12'
_cell_volume 251.86056784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.37476900 1
Ba Ba1 1 0.50000000 0.49999900 0.87521800 1
Sr Sr2 1 0.49999900 0.50000000 0.12484300 1
Sr Sr3 1 0.50000000 0.50000100 0.62516100 1
Fe Fe4 1 0.00000100 0.00000200 0.50161500 1
Fe Fe5 1 0.00000400 0.00000200 0.74837500 1
Fe Fe6 1 0.99999900 0.99999800 0.00169500 1
Fe Fe7 1 0.00000100 0.00000000 0.24832800 1
O O8 1 0.99999900 0.00000000 0.12509800 1
O O9 1 0.00000000 0.99999900 0.62490700 1
O O10 1 0.99999900 0.00000000 0.37501300 1
O O11 1 0.00000000 0.00000000 0.87498600 1
O O12 1 0.00000000 0.49999900 0.00545700 1
O O13 1 0.00000000 0.50000000 0.50544900 1
O O14 1 0.99999900 0.50000000 0.24458500 1
O O15 1 0.00000000 0.50000100 0.74450400 1
O O16 1 0.49999900 0.99999900 0.00544500 1
O O17 1 0.50000000 0.00000000 0.50546200 1
O O18 1 0.50000000 0.00000000 0.24459700 1
O O19 1 0.50000100 0.00000000 0.74449300 1
| # generated using pymatgen
data_BaSr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98640104
_cell_length_b 3.98640104
_cell_length_c 7.92443350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr(FeO3)2
_chemical_formula_sum 'Ba1 Sr1 Fe2 O6'
_cell_volume 125.93028905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.25332300 1.0
Fe Fe3 1 0.00000000 0.00000000 0.74667700 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.26091900 1.0
O O7 1 0.00000000 0.50000000 0.73908100 1.0
O O8 1 0.50000000 0.00000000 0.26091900 1.0
O O9 1 0.50000000 0.00000000 0.73908100 1.0
| [
[
1.9936190625526928,
1.9933084493985955,
5.939664036736861
],
[
1.9936270349227725,
1.9933084493985955,
13.871213678019359
],
[
1.9936230476766754,
1.9933044627816972,
1.9786201028943586
],
[
1.9936190625526928,
1.9933084493985955,
9.908093542600863
],
... | [
[
3.986185039999992,
0,
-2.5115511260079304e-7
],
[
0.001061057475473544,
3.986616898797191,
2.5118233184768933e-7
],
[
0,
0,
15.848867
]
] | [
56,
56,
38,
38,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.181581 | 0 | 0.005348 | 123 | 123 | [
"Ba",
"Fe",
"O",
"Sr"
] |
mp-12921 | mp-12921 | PrPIr | # generated using pymatgen
data_PrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71949205
_cell_length_b 7.71949205
_cell_length_c 7.71949205
_cell_angle_alpha 148.87437891
_cell_angle_beta 148.87437891
_cell_angle_gamma 44.59624682
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPIr
_chemical_formula_sum 'Pr2 P2 Ir2'
_cell_volume 122.54512343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75106400 0.75106400 0.00000000 1
Pr Pr1 1 0.50106400 0.00106400 0.50000000 1
P P2 1 0.32966800 0.32966800 0.00000000 1
P P3 1 0.07966800 0.57966800 0.50000000 1
Ir Ir4 1 0.91228800 0.41228800 0.50000000 1
Ir Ir5 1 0.16228800 0.16228800 0.00000000 1
| # generated using pymatgen
data_PrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14219600
_cell_length_b 4.14219600
_cell_length_c 14.28449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPIr
_chemical_formula_sum 'Pr4 P4 Ir4'
_cell_volume 245.09024703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.25106400 1.0
Pr Pr1 1 0.50000000 0.50000000 0.00106400 1.0
Pr Pr2 1 0.00000000 0.50000000 0.75106400 1.0
Pr Pr3 1 0.00000000 0.00000000 0.50106400 1.0
P P4 1 0.00000000 0.50000000 0.32966800 1.0
P P5 1 0.00000000 0.00000000 0.07966800 1.0
P P6 1 0.50000000 0.00000000 0.82966800 1.0
P P7 1 0.50000000 0.50000000 0.57966800 1.0
Ir Ir8 1 0.50000000 0.50000000 0.41228800 1.0
Ir Ir9 1 0.00000000 0.50000000 0.16228800 1.0
Ir Ir10 1 0.00000000 0.00000000 0.91228800 1.0
Ir Ir11 1 0.50000000 0.00000000 0.66228800 1.0
| [
[
2.764530765771913,
2.9879643266585267,
2.2068149933685417
],
[
1.9990815480672248,
0.00423292028850334,
-0.5416022293768196
],
[
1.2134482926761168,
1.3115210203669236,
4.356999923273143
],
[
0.1384879275943092,
2.3060981558235976,
0.49725389803394976
... | [
[
3.9903303129501113,
0,
-1.111328801537061
],
[
-0.3095111473771197,
3.9783085418266966,
-1.111328802493833
],
[
0,
0,
7.71949205
]
] | [
59,
59,
15,
15,
77,
77
] | [
1,
1,
1
] | -1.127811 | 0 | 0 | 109 | 109 | [
"Ir",
"P",
"Pr"
] |
mp-28513 | mp-28513 | Pb(ClO3)2 | # generated using pymatgen
data_Pb(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70431665
_cell_length_b 7.45430719
_cell_length_c 7.09291891
_cell_angle_alpha 73.45608979
_cell_angle_beta 55.17889294
_cell_angle_gamma 51.36501727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb(ClO3)2
_chemical_formula_sum 'Pb2 Cl4 O12'
_cell_volume 293.27119285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.74584700 0.25415300 0.25415300 1
Pb Pb1 1 0.99584700 0.50415300 0.50415300 1
Cl Cl2 1 0.40964400 0.63408100 0.98644800 1
Cl Cl3 1 0.96982700 0.98644800 0.63408100 1
Cl Cl4 1 0.26355200 0.28017300 0.84035600 1
Cl Cl5 1 0.61591900 0.84035600 0.28017300 1
O O6 1 0.20572800 0.87923600 0.05086200 1
O O7 1 0.86417400 0.05086200 0.87923600 1
O O8 1 0.19913800 0.38582600 0.04427200 1
O O9 1 0.37076400 0.04427200 0.38582600 1
O O10 1 0.34329400 0.40096400 0.63466400 1
O O11 1 0.62107800 0.63466400 0.40096400 1
O O12 1 0.72997300 0.87736300 0.35502900 1
O O13 1 0.03763500 0.35502900 0.87736300 1
O O14 1 0.89497100 0.21236500 0.52002700 1
O O15 1 0.37263700 0.52002700 0.21236500 1
O O16 1 0.84903600 0.90670600 0.62892200 1
O O17 1 0.61533600 0.62892200 0.90670600 1
| # generated using pymatgen
data_Pb(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76029200
_cell_length_b 11.87501000
_cell_length_c 12.72967599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb(ClO3)2
_chemical_formula_sum 'Pb8 Cl16 O48'
_cell_volume 1173.08477094
_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
Pb Pb0 1 0.25415300 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50415300 0.25000000 0.25000000 1.0
Pb Pb2 1 0.75415300 0.00000000 0.50000000 1.0
Pb Pb3 1 0.00415300 0.25000000 0.75000000 1.0
Pb Pb4 1 0.75415300 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00415300 0.75000000 0.25000000 1.0
Pb Pb6 1 0.25415300 0.50000000 0.50000000 1.0
Pb Pb7 1 0.50415300 0.75000000 0.75000000 1.0
Cl Cl8 1 0.81026450 0.19804600 0.02186250 1.0
Cl Cl9 1 0.81026450 0.30195400 0.47813750 1.0
Cl Cl10 1 0.06026450 0.05195400 0.27186250 1.0
Cl Cl11 1 0.56026450 0.94804600 0.22813750 1.0
Cl Cl12 1 0.31026450 0.19804600 0.52186250 1.0
Cl Cl13 1 0.31026450 0.30195400 0.97813750 1.0
Cl Cl14 1 0.56026450 0.05195400 0.77186250 1.0
Cl Cl15 1 0.06026450 0.94804600 0.72813750 1.0
Cl Cl16 1 0.31026450 0.69804600 0.02186250 1.0
Cl Cl17 1 0.31026450 0.80195400 0.47813750 1.0
Cl Cl18 1 0.56026450 0.55195400 0.27186250 1.0
Cl Cl19 1 0.06026450 0.44804600 0.22813750 1.0
Cl Cl20 1 0.81026450 0.69804600 0.52186250 1.0
Cl Cl21 1 0.81026450 0.80195400 0.97813750 1.0
Cl Cl22 1 0.06026450 0.55195400 0.77186250 1.0
Cl Cl23 1 0.56026450 0.44804600 0.72813750 1.0
O O24 1 0.46504900 0.62829500 0.04248200 1.0
O O25 1 0.96504900 0.37170500 0.45751800 1.0
O O26 1 0.71504900 0.62170500 0.29248200 1.0
O O27 1 0.71504900 0.87829500 0.20751800 1.0
O O28 1 0.01781400 0.98897900 0.37212900 1.0
O O29 1 0.51781400 0.01102100 0.12787100 1.0
O O30 1 0.61619600 0.04250100 0.30366800 1.0
O O31 1 0.11619600 0.95749900 0.19633200 1.0
O O32 1 0.36619600 0.20749900 0.05366800 1.0
O O33 1 0.86619600 0.79250100 0.44633200 1.0
O O34 1 0.76781400 0.23897900 0.37787100 1.0
O O35 1 0.76781400 0.26102100 0.12212900 1.0
O O36 1 0.96504900 0.62829500 0.54248200 1.0
O O37 1 0.46504900 0.37170500 0.95751800 1.0
O O38 1 0.21504900 0.62170500 0.79248200 1.0
O O39 1 0.21504900 0.87829500 0.70751800 1.0
O O40 1 0.51781400 0.98897900 0.87212900 1.0
O O41 1 0.01781400 0.01102100 0.62787100 1.0
O O42 1 0.11619600 0.04250100 0.80366800 1.0
O O43 1 0.61619600 0.95749900 0.69633200 1.0
O O44 1 0.86619600 0.20749900 0.55366800 1.0
O O45 1 0.36619600 0.79250100 0.94633200 1.0
O O46 1 0.26781400 0.23897900 0.87787100 1.0
O O47 1 0.26781400 0.26102100 0.62212900 1.0
O O48 1 0.96504900 0.12829500 0.04248200 1.0
O O49 1 0.46504900 0.87170500 0.45751800 1.0
O O50 1 0.21504900 0.12170500 0.29248200 1.0
O O51 1 0.21504900 0.37829500 0.20751800 1.0
O O52 1 0.51781400 0.48897900 0.37212900 1.0
O O53 1 0.01781400 0.51102100 0.12787100 1.0
O O54 1 0.11619600 0.54250100 0.30366800 1.0
O O55 1 0.61619600 0.45749900 0.19633200 1.0
O O56 1 0.86619600 0.70749900 0.05366800 1.0
O O57 1 0.36619600 0.29250100 0.44633200 1.0
O O58 1 0.26781400 0.73897900 0.37787100 1.0
O O59 1 0.26781400 0.76102100 0.12212900 1.0
O O60 1 0.46504900 0.12829500 0.54248200 1.0
O O61 1 0.96504900 0.87170500 0.95751800 1.0
O O62 1 0.71504900 0.12170500 0.79248200 1.0
O O63 1 0.71504900 0.37829500 0.70751800 1.0
O O64 1 0.01781400 0.48897900 0.87212900 1.0
O O65 1 0.51781400 0.51102100 0.62787100 1.0
O O66 1 0.61619600 0.54250100 0.80366800 1.0
O O67 1 0.11619600 0.45749900 0.69633200 1.0
O O68 1 0.36619600 0.70749900 0.55366800 1.0
O O69 1 0.86619600 0.29250100 0.94633200 1.0
O O70 1 0.76781400 0.73897900 0.87787100 1.0
O O71 1 0.76781400 0.76102100 0.62212900 1.0
| [
[
2.4080903800156923,
4.315674053213134,
-3.0127881260072495
],
[
5.000566417107143,
2.8691059054518866,
0.714365469870275
],
[
2.736897171871008,
0.07841556615384117,
-0.528793280712927
],
[
5.287572463692152,
2.1173070802425915,
4.430549096692891
],
... | [
[
6.7992847590470165,
0,
-2.0197092187735906
],
[
-3.5706193893187854,
5.786272591044994,
-2.0197092222836908
],
[
0,
0,
7.45430719
]
] | [
82,
82,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.720551 | 4.3425 | 0 | 43 | 43 | [
"Cl",
"O",
"Pb"
] |
mp-866311 | mp-866311 | Bi3BrO4 | # generated using pymatgen
data_Bi3BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99057600
_cell_length_b 3.99057600
_cell_length_c 9.45269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3BrO4
_chemical_formula_sum 'Bi3 Br1 O4'
_cell_volume 150.53127008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.72650300 1
Bi Bi1 1 0.00000000 0.00000000 0.27349700 1
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1
Br Br3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.84207800 1
O O5 1 0.50000000 0.00000000 0.15792200 1
O O6 1 0.00000000 0.50000000 0.15792200 1
O O7 1 0.50000000 0.00000000 0.84207800 1
| # generated using pymatgen
data_Bi3BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99057600
_cell_length_b 3.99057600
_cell_length_c 9.45269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3BrO4
_chemical_formula_sum 'Bi3 Br1 O4'
_cell_volume 150.53127008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.72650300 1.0
Bi Bi1 1 0.00000000 0.00000000 0.27349700 1.0
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1.0
Br Br3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.84207800 1.0
O O5 1 0.50000000 0.00000000 0.15792200 1.0
O O6 1 0.00000000 0.50000000 0.15792200 1.0
O O7 1 0.50000000 0.00000000 0.84207800 1.0
| [
[
0,
0,
6.867409822579
],
[
0,
0,
2.585283177421
],
[
1.9952879999999997,
1.995288,
2.443523062577124e-16
],
[
1.9952879999999997,
1.995288,
4.7263465
],
[
-1.221761531288562e-16,
1.995288,
7.959904816054
],
[
1.995288,
0,
1... | [
[
3.990576,
0,
2.443523062577124e-16
],
[
-2.443523062577124e-16,
3.990576,
2.443523062577124e-16
],
[
0,
0,
9.452693
]
] | [
83,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.63014 | 0.9388 | 0 | 123 | 123 | [
"Bi",
"Br",
"O"
] |
mp-1185060 | mp-1185060 | LaLuMg2 | # generated using pymatgen
data_LaLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44942448
_cell_length_b 5.44942448
_cell_length_c 5.44942448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaLuMg2
_chemical_formula_sum 'La1 Lu1 Mg2'
_cell_volume 114.42921433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 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_LaLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70665001
_cell_length_b 7.70665001
_cell_length_c 7.70665001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaLuMg2
_chemical_formula_sum 'La4 Lu4 Mg8'
_cell_volume 457.71685854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
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
| [
[
3.1462266904565364,
2.224718227971925,
5.44942448
],
[
0,
0,
0
],
[
4.719340035684804,
3.3370773419578885,
8.17413672
],
[
1.5731133452282675,
1.112359113985962,
2.72471224
]
] | [
[
4.719340035684804,
0,
2.7247122400000006
],
[
1.5731133452282673,
4.449436455943852,
2.7247122400000006
],
[
0,
0,
5.449424479999999
]
] | [
57,
71,
12,
12
] | [
1,
1,
1
] | -0.079731 | 0 | 0.014032 | 225 | 225 | [
"La",
"Lu",
"Mg"
] |
mp-1113323 | mp-1113323 | Cs2YCuI6 | # generated using pymatgen
data_Cs2YCuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41734821
_cell_length_b 8.41734821
_cell_length_c 8.41734821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YCuI6
_chemical_formula_sum 'Cs2 Y1 Cu1 I6'
_cell_volume 421.70707078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75559800 0.24440200 0.24440200 1
I I5 1 0.24440200 0.24440200 0.75559800 1
I I6 1 0.24440200 0.75559800 0.75559800 1
I I7 1 0.24440200 0.75559800 0.24440200 1
I I8 1 0.75559800 0.24440200 0.75559800 1
I I9 1 0.75559800 0.75559800 0.24440200 1
| # generated using pymatgen
data_Cs2YCuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90392800
_cell_length_b 11.90392800
_cell_length_c 11.90392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YCuI6
_chemical_formula_sum 'Cs8 Y4 Cu4 I24'
_cell_volume 1686.82828219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24440200 0.00000000 1.0
I I17 1 0.74440200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75559800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74440200 1.0
I I20 1 0.00000000 0.50000000 0.25559800 1.0
I I21 1 0.75559800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74440200 0.50000000 1.0
I I23 1 0.74440200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25559800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24440200 1.0
I I26 1 0.00000000 0.00000000 0.75559800 1.0
I I27 1 0.75559800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24440200 0.50000000 1.0
I I29 1 0.24440200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75559800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24440200 1.0
I I32 1 0.50000000 0.50000000 0.75559800 1.0
I I33 1 0.25559800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74440200 0.00000000 1.0
I I35 1 0.24440200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25559800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74440200 1.0
I I38 1 0.50000000 0.00000000 0.25559800 1.0
I I39 1 0.25559800 0.50000000 0.00000000 1.0
| [
[
2.4298791274531575,
1.7181840084857782,
4.208674105000002
],
[
7.289637382359472,
5.154552025457336,
12.626022314999998
],
[
4.859758254906314,
3.436368016971558,
8.41734821
],
[
0,
0,
0
],
[
3.6176137644687705,
5.193025601775348,
6.26589... | [
[
7.289637382359473,
0,
4.208674104999999
],
[
2.429879127453157,
6.872736033943113,
4.208674105
],
[
0,
0,
8.417348209999998
]
] | [
55,
55,
39,
29,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.397126 | 1.789 | 0.066804 | 225 | 225 | [
"Cs",
"Cu",
"I",
"Y"
] |
mp-28912 | mp-28912 | MnInBr3 | # generated using pymatgen
data_MnInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01734300
_cell_length_b 9.58492100
_cell_length_c 15.50029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInBr3
_chemical_formula_sum 'Mn4 In4 Br12'
_cell_volume 596.85296915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.16268800 0.55472900 1
Mn Mn1 1 0.75000000 0.83731200 0.44527100 1
Mn Mn2 1 0.25000000 0.66268800 0.94527100 1
Mn Mn3 1 0.75000000 0.33731200 0.05472900 1
In In4 1 0.25000000 0.45927400 0.32377800 1
In In5 1 0.75000000 0.54072600 0.67622200 1
In In6 1 0.25000000 0.95927400 0.17622200 1
In In7 1 0.75000000 0.04072600 0.82377800 1
Br Br8 1 0.75000000 0.48008000 0.89981700 1
Br Br9 1 0.25000000 0.51992000 0.10018300 1
Br Br10 1 0.75000000 0.98008000 0.60018300 1
Br Br11 1 0.25000000 0.01992000 0.39981700 1
Br Br12 1 0.75000000 0.82541600 0.00359700 1
Br Br13 1 0.25000000 0.17458400 0.99640300 1
Br Br14 1 0.75000000 0.32541600 0.49640300 1
Br Br15 1 0.25000000 0.67458400 0.50359700 1
Br Br16 1 0.75000000 0.22262200 0.20715300 1
Br Br17 1 0.25000000 0.77737800 0.79284700 1
Br Br18 1 0.75000000 0.72262200 0.29284700 1
Br Br19 1 0.25000000 0.27737800 0.70715300 1
| # generated using pymatgen
data_MnInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01734300
_cell_length_b 9.58492100
_cell_length_c 15.50029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInBr3
_chemical_formula_sum 'Mn4 In4 Br12'
_cell_volume 596.85296915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.66268800 0.05472900 1.0
Mn Mn1 1 0.75000000 0.33731200 0.94527100 1.0
Mn Mn2 1 0.25000000 0.16268800 0.44527100 1.0
Mn Mn3 1 0.75000000 0.83731200 0.55472900 1.0
In In4 1 0.25000000 0.95927400 0.82377800 1.0
In In5 1 0.75000000 0.04072600 0.17622200 1.0
In In6 1 0.25000000 0.45927400 0.67622200 1.0
In In7 1 0.75000000 0.54072600 0.32377800 1.0
Br Br8 1 0.75000000 0.98008000 0.39981700 1.0
Br Br9 1 0.25000000 0.01992000 0.60018300 1.0
Br Br10 1 0.75000000 0.48008000 0.10018300 1.0
Br Br11 1 0.25000000 0.51992000 0.89981700 1.0
Br Br12 1 0.75000000 0.32541600 0.50359700 1.0
Br Br13 1 0.25000000 0.67458400 0.49640300 1.0
Br Br14 1 0.75000000 0.82541600 0.99640300 1.0
Br Br15 1 0.25000000 0.17458400 0.00359700 1.0
Br Br16 1 0.75000000 0.72262200 0.70715300 1.0
Br Br17 1 0.25000000 0.27737800 0.29284700 1.0
Br Br18 1 0.75000000 0.22262200 0.79284700 1.0
Br Br19 1 0.25000000 0.77737800 0.20715300 1.0
| [
[
1.00433575,
1.559351627648,
8.598462035597
],
[
3.01300725,
8.025569372351999,
6.901830964403
],
[
1.0043357499999996,
6.351812127648,
14.651977464403
],
[
3.0130072500000002,
3.233108872352,
0.8483155355970003
],
[
1.0043357499999999,
4.4021... | [
[
4.017343,
0,
2.459913123013513e-16
],
[
-5.869071411365123e-16,
9.584921,
5.869071411365123e-16
],
[
0,
0,
15.500293
]
] | [
25,
25,
25,
25,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.072754 | 1.6361 | 0.004096 | 62 | 62 | [
"Br",
"In",
"Mn"
] |
mp-510482 | mp-510482 | Er(Ni2As)2 | # generated using pymatgen
data_Er(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20882200
_cell_length_b 7.20882200
_cell_length_c 3.77493600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Ni2As)2
_chemical_formula_sum 'Er2 Ni8 As4'
_cell_volume 196.17253182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1
Er Er1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.09038200 0.34698300 0.00000000 1
Ni Ni3 1 0.84698300 0.40961800 0.50000000 1
Ni Ni4 1 0.15301700 0.59038200 0.50000000 1
Ni Ni5 1 0.90961800 0.65301700 0.00000000 1
Ni Ni6 1 0.40961800 0.84698300 0.50000000 1
Ni Ni7 1 0.59038200 0.15301700 0.50000000 1
Ni Ni8 1 0.34698300 0.09038200 0.00000000 1
Ni Ni9 1 0.65301700 0.90961800 0.00000000 1
As As10 1 0.78313100 0.21686900 0.00000000 1
As As11 1 0.71686900 0.71686900 0.50000000 1
As As12 1 0.28313100 0.28313100 0.50000000 1
As As13 1 0.21686900 0.78313100 0.00000000 1
| # generated using pymatgen
data_Er(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20882200
_cell_length_b 7.20882200
_cell_length_c 3.77493600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Ni2As)2
_chemical_formula_sum 'Er2 Ni8 As4'
_cell_volume 196.17253182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.34698300 0.09038200 0.00000000 1.0
Ni Ni3 1 0.40961800 0.84698300 0.50000000 1.0
Ni Ni4 1 0.59038200 0.15301700 0.50000000 1.0
Ni Ni5 1 0.65301700 0.90961800 0.00000000 1.0
Ni Ni6 1 0.84698300 0.40961800 0.50000000 1.0
Ni Ni7 1 0.15301700 0.59038200 0.50000000 1.0
Ni Ni8 1 0.09038200 0.34698300 0.00000000 1.0
Ni Ni9 1 0.90961800 0.65301700 0.00000000 1.0
As As10 1 0.21686900 0.78313100 0.00000000 1.0
As As11 1 0.71686900 0.71686900 0.50000000 1.0
As As12 1 0.28313100 0.28313100 0.50000000 1.0
As As13 1 0.78313100 0.21686900 0.00000000 1.0
| [
[
1.887468,
0,
1.155740822346528e-16
],
[
3.774936,
3.604411,
3.6044110000000003
],
[
3.774936,
0.6515477500040001,
2.501338684026
],
[
1.8874679999999995,
6.105749684026,
2.952863249996
],
[
1.887468,
1.103072315974,
4.255958750004
],
... | [
[
3.774936,
0,
2.311481644693056e-16
],
[
-4.4141303939615104e-16,
7.208822,
4.4141303939615104e-16
],
[
0,
0,
7.208822
]
] | [
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.626932 | 0 | 0 | 136 | 136 | [
"As",
"Er",
"Ni"
] |
mp-1214720 | mp-1214720 | Ba2Gd(CuO2)4 | # generated using pymatgen
data_Ba2Gd(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.83769943
_cell_length_b 13.83769943
_cell_length_c 3.89956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.73601607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Gd(CuO2)4
_chemical_formula_sum 'Ba2 Gd1 Cu4 O8'
_cell_volume 209.12222175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63536300 0.36463700 0.50000000 1
Ba Ba1 1 0.36463700 0.63536300 0.50000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.93840700 0.06159300 0.00000000 1
Cu Cu4 1 0.06159300 0.93840700 0.00000000 1
Cu Cu5 1 0.78741400 0.21258600 0.00000000 1
Cu Cu6 1 0.21258600 0.78741400 0.00000000 1
O O7 1 0.85475200 0.14524800 0.00000000 1
O O8 1 0.14524800 0.85475200 0.00000000 1
O O9 1 0.55258800 0.44741200 0.00000000 1
O O10 1 0.44741200 0.55258800 0.00000000 1
O O11 1 0.71811900 0.28188100 0.00000000 1
O O12 1 0.28188100 0.71811900 0.00000000 1
O O13 1 0.94737300 0.05262700 0.50000000 1
O O14 1 0.05262700 0.94737300 0.50000000 1
| # generated using pymatgen
data_Ba2Gd(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91479600
_cell_length_b 27.39711799
_cell_length_c 3.89956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Gd(CuO2)4
_chemical_formula_sum 'Ba4 Gd2 Cu8 O16'
_cell_volume 418.24444322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36463700 0.50000000 1.0
Ba Ba1 1 0.50000000 0.13536300 0.50000000 1.0
Ba Ba2 1 0.50000000 0.86463700 0.50000000 1.0
Ba Ba3 1 0.00000000 0.63536300 0.50000000 1.0
Gd Gd4 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.06159300 0.00000000 1.0
Cu Cu7 1 0.50000000 0.43840700 0.00000000 1.0
Cu Cu8 1 0.00000000 0.21258600 0.00000000 1.0
Cu Cu9 1 0.50000000 0.28741400 0.00000000 1.0
Cu Cu10 1 0.50000000 0.56159300 0.00000000 1.0
Cu Cu11 1 0.00000000 0.93840700 0.00000000 1.0
Cu Cu12 1 0.50000000 0.71258600 0.00000000 1.0
Cu Cu13 1 0.00000000 0.78741400 0.00000000 1.0
O O14 1 0.00000000 0.14524800 0.00000000 1.0
O O15 1 0.50000000 0.35475200 0.00000000 1.0
O O16 1 0.00000000 0.44741200 0.00000000 1.0
O O17 1 0.50000000 0.05258800 0.00000000 1.0
O O18 1 0.00000000 0.28188100 0.00000000 1.0
O O19 1 0.50000000 0.21811900 0.00000000 1.0
O O20 1 0.00000000 0.05262700 0.50000000 1.0
O O21 1 0.50000000 0.44737300 0.50000000 1.0
O O22 1 0.50000000 0.64524800 0.00000000 1.0
O O23 1 0.00000000 0.85475200 0.00000000 1.0
O O24 1 0.50000000 0.94741200 0.00000000 1.0
O O25 1 0.00000000 0.55258800 0.00000000 1.0
O O26 1 0.50000000 0.78188100 0.00000000 1.0
O O27 1 0.00000000 0.71811900 0.00000000 1.0
O O28 1 0.50000000 0.55262700 0.50000000 1.0
O O29 1 0.00000000 0.94737300 0.50000000 1.0
| [
[
1.9497825000000004,
1.4131259183851776,
9.889551726778583
],
[
1.9497825000000009,
2.462306137015612,
3.3943841319567456
],
[
1.9497825000000006,
1.9377160277003953,
13.560817644367665
],
[
9.138773828019022e-17,
0.23869948658830092,
1.6705028823390755
... | [
[
3.899565,
0,
2.3877948976585243e-16
],
[
1.4837357862125598e-15,
3.8754320554007906,
-0.5537635712646706
],
[
0,
0,
13.83769943
]
] | [
56,
56,
64,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.044585 | 0 | 0 | 65 | 65 | [
"Ba",
"Cu",
"Gd",
"O"
] |
mp-1273130 | mp-1273130 | Mg3FeO4 | # generated using pymatgen
data_Mg3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04265284
_cell_length_b 10.09958494
_cell_length_c 5.21414730
_cell_angle_alpha 93.81852360
_cell_angle_beta 89.95728618
_cell_angle_gamma 98.63857306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3FeO4
_chemical_formula_sum 'Mg6 Fe2 O8'
_cell_volume 158.05195466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000800 0.50001300 0.75007900 1
Mg Mg1 1 0.74995400 0.50000400 0.24995800 1
Mg Mg2 1 0.12565900 0.25372300 0.38179100 1
Mg Mg3 1 0.62598200 0.25362600 0.88189700 1
Mg Mg4 1 0.37400000 0.74633500 0.11794300 1
Mg Mg5 1 0.87440600 0.74626600 0.61824900 1
Fe Fe6 1 0.50001400 0.00001900 0.50004500 1
Fe Fe7 1 0.99991100 0.00002200 0.99991400 1
O O8 1 0.43371800 0.86608800 0.79616900 1
O O9 1 0.93342400 0.86693400 0.29651500 1
O O10 1 0.06671400 0.13302300 0.70350900 1
O O11 1 0.56631200 0.13388300 0.20388200 1
O O12 1 0.31466200 0.62309300 0.43348900 1
O O13 1 0.81471700 0.62304600 0.93362800 1
O O14 1 0.18528400 0.37696800 0.06636100 1
O O15 1 0.68523500 0.37695800 0.56657000 1
| # generated using pymatgen
data_Mg3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21414730
_cell_length_b 3.04265284
_cell_length_c 10.14870299
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.99509491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3FeO4
_chemical_formula_sum 'Mg6 Fe2 O8'
_cell_volume 158.05201738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.75503750 0.50000000 0.74634600 1.0
Mg Mg2 1 0.74496250 0.00000000 0.25365400 1.0
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25503750 0.00000000 0.74634600 1.0
Mg Mg5 1 0.24496250 0.50000000 0.25365400 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.36311725 0.00000000 0.13350950 1.0
O O9 1 0.13688275 0.50000000 0.86649050 1.0
O O10 1 0.62205450 0.50000000 0.37695100 1.0
O O11 1 0.87794550 0.00000000 0.62304900 1.0
O O12 1 0.86311725 0.50000000 0.13350950 1.0
O O13 1 0.63688275 0.00000000 0.86649050 1.0
O O14 1 0.12205450 0.00000000 0.37695100 1.0
O O15 1 0.37794550 0.50000000 0.62304900 1.0
| [
[
0.7154367303372609,
3.902168045510908,
5.424377521134692
],
[
2.243759464807073,
1.3003671884159076,
5.479284483121513
],
[
0.3593590646370945,
1.9862076398134794,
7.727089881329612
],
[
1.8399816725012381,
4.587930461767272,
8.130380600722413
],
[
... | [
[
3.0081354215588942,
0,
0.4570093985059401
],
[
-0.04882311081344156,
5.202342747245167,
0.347243877027939
],
[
0,
0,
10.09958494
]
] | [
12,
12,
12,
12,
12,
12,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.657832 | 2.8776 | 0.002574 | 12 | 12 | [
"Fe",
"Mg",
"O"
] |
mp-570308 | mp-570308 | Eu(NiSb)2 | # generated using pymatgen
data_Eu(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22142318
_cell_length_b 6.22142318
_cell_length_c 6.22142318
_cell_angle_alpha 138.63442768
_cell_angle_beta 138.63442768
_cell_angle_gamma 59.93271935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(NiSb)2
_chemical_formula_sum 'Eu1 Ni2 Sb2'
_cell_volume 104.09576849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Sb Sb3 1 0.36297100 0.36297100 0.00000000 1
Sb Sb4 1 0.63702900 0.63702900 0.00000000 1
| # generated using pymatgen
data_Eu(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39473600
_cell_length_b 4.39473600
_cell_length_c 10.77947200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(NiSb)2
_chemical_formula_sum 'Eu2 Ni4 Sb4'
_cell_volume 208.19153680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.63702900 1.0
Sb Sb7 1 0.50000000 0.50000000 0.86297100 1.0
Sb Sb8 1 0.50000000 0.50000000 0.13702900 1.0
Sb Sb9 1 0.00000000 0.00000000 0.36297100 1.0
| [
[
0,
0,
0
],
[
0.5883798990584018,
3.0521418593762415,
1.5585181497487501
],
[
2.9371240201314848,
1.0173806197920805,
1.5585181496808524
],
[
1.2796556830522725,
1.477118643786205,
3.389589975708042
],
[
2.2458482361376135,
2.5924038353821173,... | [
[
4.111496080668026,
0,
-1.5521934403530966
],
[
-0.5859921614781393,
4.069522479168322,
-1.5521934402173014
],
[
0,
0,
6.22142318
]
] | [
63,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.617687 | 0 | 0 | 139 | 139 | [
"Eu",
"Ni",
"Sb"
] |
mp-1095100 | mp-1095100 | U2SnIr2 | # generated using pymatgen
data_U2SnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69275400
_cell_length_b 7.69275400
_cell_length_c 3.53031700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SnIr2
_chemical_formula_sum 'U4 Sn2 Ir4'
_cell_volume 208.91873786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16984800 0.33015200 0.00000000 1
U U1 1 0.83015200 0.66984800 0.00000000 1
U U2 1 0.66984800 0.16984800 0.00000000 1
U U3 1 0.33015200 0.83015200 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Ir Ir6 1 0.36648900 0.13351100 0.50000000 1
Ir Ir7 1 0.63351100 0.86648900 0.50000000 1
Ir Ir8 1 0.86648900 0.36648900 0.50000000 1
Ir Ir9 1 0.13351100 0.63351100 0.50000000 1
| # generated using pymatgen
data_U2SnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69275400
_cell_length_b 7.69275400
_cell_length_c 3.53031700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SnIr2
_chemical_formula_sum 'U4 Sn2 Ir4'
_cell_volume 208.91873786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33015200 0.16984800 0.00000000 1.0
U U1 1 0.66984800 0.83015200 0.00000000 1.0
U U2 1 0.16984800 0.66984800 0.00000000 1.0
U U3 1 0.83015200 0.33015200 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir6 1 0.13351100 0.36648900 0.50000000 1.0
Ir Ir7 1 0.86648900 0.63351100 0.50000000 1.0
Ir Ir8 1 0.36648900 0.86648900 0.50000000 1.0
Ir Ir9 1 0.63351100 0.13351100 0.50000000 1.0
| [
[
3.530317,
1.3065988813920002,
2.5397781186080004
],
[
3.5303169999999997,
6.386155118608,
5.152975881392002
],
[
3.5303169999999997,
5.152975881392001,
1.3065988813920006
],
[
3.530317,
2.539778118608,
6.386155118608001
],
[
1.7651584999999999,
... | [
[
3.530317,
0,
2.1616957070127434e-16
],
[
-4.710453281363999e-16,
7.692754,
4.710453281363999e-16
],
[
0,
0,
7.692754
]
] | [
92,
92,
92,
92,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.526189 | 0 | 0 | 127 | 127 | [
"Ir",
"Sn",
"U"
] |
mp-1183243 | mp-1183243 | AcSnPd2 | # generated using pymatgen
data_AcSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08957359
_cell_length_b 5.08957359
_cell_length_c 5.08957359
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSnPd2
_chemical_formula_sum 'Ac1 Sn1 Pd2'
_cell_volume 93.22431420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_AcSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19774400
_cell_length_b 7.19774400
_cell_length_c 7.19774400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSnPd2
_chemical_formula_sum 'Ac4 Sn4 Pd8'
_cell_volume 372.89725644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.93846668224691,
2.0778097173075256,
5.089573589999999
],
[
0,
0,
0
],
[
4.4077000233703645,
3.1167145759612893,
7.634360384999997
],
[
1.4692333411234548,
1.0389048586537635,
2.544786795
]
] | [
[
4.4077000233703645,
0,
2.544786794999999
],
[
1.469233341123454,
4.155619434615052,
2.544786794999999
],
[
0,
0,
5.089573589999999
]
] | [
89,
50,
46,
46
] | [
1,
1,
1
] | -0.669024 | 0 | 0 | 225 | 225 | [
"Ac",
"Pd",
"Sn"
] |
mp-557296 | mp-557296 | Sr2MnSbO6 | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74008525
_cell_length_b 5.74008525
_cell_length_c 5.74008525
_cell_angle_alpha 121.64546057
_cell_angle_beta 121.64546057
_cell_angle_gamma 87.17284948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr2 Mn1 Sb1 O6'
_cell_volume 130.23496497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.73729700 0.73729700 0.00000000 1
O O5 1 0.24648100 0.24648100 0.49296100 1
O O6 1 0.24648100 0.75351900 0.00000000 1
O O7 1 0.75351900 0.75351900 0.50703900 1
O O8 1 0.26270300 0.26270300 0.00000000 1
O O9 1 0.75351900 0.24648100 0.00000000 1
| # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59673600
_cell_length_b 5.59673600
_cell_length_c 8.31549199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr4 Mn2 Sb2 O12'
_cell_volume 260.46992931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.76270300 1.0
O O9 1 0.24648050 0.24648050 0.00000000 1.0
O O10 1 0.24648050 0.75351950 0.00000000 1.0
O O11 1 0.25351950 0.25351950 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.73729700 1.0
O O13 1 0.75351950 0.24648050 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.26270300 1.0
O O15 1 0.74648050 0.74648050 0.50000000 1.0
O O16 1 0.74648050 0.25351950 0.50000000 1.0
O O17 1 0.75351950 0.75351950 0.00000000 1.0
O O18 1 0.50000000 0.50000000 0.23729700 1.0
O O19 1 0.25351950 0.74648050 0.50000000 1.0
| [
[
3.2840785342108583,
1.1607607591280007,
0.141559297471054
],
[
0.07904113351142456,
3.482282277384002,
0.14155929772275533
],
[
0,
0,
0
],
[
1.681559833861142,
2.3215215182560014,
-2.7284833274030955
],
[
2.4796180416526363,
3.42330170169119,... | [
[
4.8865972345605755,
0,
-2.728483327654797
],
[
-1.5234775668382927,
4.643043036512003,
-2.7284833271513937
],
[
0,
0,
5.74008525
]
] | [
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.567813 | 0.2077 | 0.019964 | 139 | 139 | [
"Mn",
"O",
"Sb",
"Sr"
] |
mp-1205657 | mp-1205657 | Gd2MgNi2 | # generated using pymatgen
data_Gd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36702000
_cell_length_b 7.36702000
_cell_length_c 3.79798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgNi2
_chemical_formula_sum 'Gd4 Mg2 Ni4'
_cell_volume 206.12786938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67448800 0.17448800 0.50000000 1
Gd Gd1 1 0.32551200 0.82551200 0.50000000 1
Gd Gd2 1 0.17448800 0.32551200 0.50000000 1
Gd Gd3 1 0.82551200 0.67448800 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.11997200 0.61997200 0.00000000 1
Ni Ni7 1 0.88002800 0.38002800 0.00000000 1
Ni Ni8 1 0.61997200 0.88002800 0.00000000 1
Ni Ni9 1 0.38002800 0.11997200 0.00000000 1
| # generated using pymatgen
data_Gd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36702000
_cell_length_b 7.36702000
_cell_length_c 3.79798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgNi2
_chemical_formula_sum 'Gd4 Mg2 Ni4'
_cell_volume 206.12786938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17448800 0.67448800 0.50000000 1.0
Gd Gd1 1 0.82551200 0.32551200 0.50000000 1.0
Gd Gd2 1 0.32551200 0.17448800 0.50000000 1.0
Gd Gd3 1 0.67448800 0.82551200 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.61997200 0.11997200 0.00000000 1.0
Ni Ni7 1 0.38002800 0.88002800 0.00000000 1.0
Ni Ni8 1 0.88002800 0.61997200 0.00000000 1.0
Ni Ni9 1 0.11997200 0.38002800 0.00000000 1.0
| [
[
1.8989914999999997,
4.96896658576,
1.2854565857600004
],
[
1.8989914999999997,
2.39805341424,
6.0815634142400015
],
[
1.8989915,
1.28545658576,
2.3980534142400005
],
[
1.8989914999999995,
6.0815634142400015,
4.9689665857600005
],
[
0,
0,
... | [
[
3.797983,
0,
2.3255938620830307e-16
],
[
-4.510998731127267e-16,
7.36702,
4.510998731127267e-16
],
[
0,
0,
7.36702
]
] | [
64,
64,
64,
64,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.358493 | 0 | 0 | 127 | 127 | [
"Gd",
"Mg",
"Ni"
] |
mp-6644 | mp-6644 | LiLa2RuO6 | # generated using pymatgen
data_LiLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79495500
_cell_length_b 5.56670500
_cell_length_c 9.63658138
_cell_angle_alpha 54.88973010
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2RuO6
_chemical_formula_sum 'Li2 La4 Ru2 O12'
_cell_volume 254.30174038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
La La2 1 0.55953900 0.73698900 0.75133000 1
La La3 1 0.05953900 0.26301100 0.74867000 1
La La4 1 0.44046100 0.26301100 0.24867000 1
La La5 1 0.94046100 0.73698900 0.25133000 1
Ru Ru6 1 0.50000000 0.00000000 0.00000000 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.02718100 0.15305300 0.25756400 1
O O9 1 0.52718100 0.84694700 0.24243600 1
O O10 1 0.97281900 0.84694700 0.74243600 1
O O11 1 0.47281900 0.15305300 0.75756400 1
O O12 1 0.28507700 0.76378200 0.54912300 1
O O13 1 0.78507700 0.23621800 0.95087700 1
O O14 1 0.68983200 0.66603100 0.04474100 1
O O15 1 0.18983200 0.33396900 0.45525900 1
O O16 1 0.31016800 0.33396900 0.95525900 1
O O17 1 0.81016800 0.66603100 0.54474100 1
O O18 1 0.21492300 0.76378200 0.04912300 1
O O19 1 0.71492300 0.23621800 0.45087700 1
| # generated using pymatgen
data_LiLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56670500
_cell_length_b 5.79495500
_cell_length_c 9.63658138
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11026990
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2RuO6
_chemical_formula_sum 'Li2 La4 Ru2 O12'
_cell_volume 254.30174046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
La La2 1 0.26301100 0.44046100 0.75133000 1.0
La La3 1 0.73698900 0.94046100 0.74867000 1.0
La La4 1 0.73698900 0.55953900 0.24867000 1.0
La La5 1 0.26301100 0.05953900 0.25133000 1.0
Ru Ru6 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.84694700 0.97281900 0.25756400 1.0
O O9 1 0.15305300 0.47281900 0.24243600 1.0
O O10 1 0.15305300 0.02718100 0.74243600 1.0
O O11 1 0.84694700 0.52718100 0.75756400 1.0
O O12 1 0.23621800 0.71492300 0.54912300 1.0
O O13 1 0.76378200 0.21492300 0.95087700 1.0
O O14 1 0.33396900 0.31016800 0.04474100 1.0
O O15 1 0.66603100 0.81016800 0.45525900 1.0
O O16 1 0.66603100 0.68983200 0.95525900 1.0
O O17 1 0.33396900 0.18983200 0.54474100 1.0
O O18 1 0.23621800 0.78507700 0.04912300 1.0
O O19 1 0.76378200 0.28507700 0.45087700 1.0
| [
[
2.7833393775512327,
2.3413775151637083e-34,
7.891757017914836
],
[
-1.7741932729882376e-16,
2.8974775,
3.9416050844241095
],
[
2.718315003012882,
3.242503325745,
1.9686650502662089
],
[
0.06502437453835093,
0.345025825745,
1.9814868832245185
],
[
... | [
[
5.5666787551024655,
0,
0.01709369813323347
],
[
-3.548386545976475e-16,
5.794955,
3.548386545976475e-16
],
[
0,
0,
7.883210168848219
]
] | [
3,
3,
57,
57,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.862338 | 0.329 | 0 | 14 | 14 | [
"La",
"Li",
"O",
"Ru"
] |
mp-11262 | mp-11262 | YbAu4 | # generated using pymatgen
data_YbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20561689
_cell_length_b 5.20561689
_cell_length_c 5.20561689
_cell_angle_alpha 100.00316193
_cell_angle_beta 100.00316193
_cell_angle_gamma 130.73753690
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu4
_chemical_formula_sum 'Yb1 Au4'
_cell_volume 97.15968421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.40670300 0.80032800 0.20703100 1
Au Au2 1 0.59329700 0.19967200 0.79296900 1
Au Au3 1 0.19967200 0.40670300 0.60637600 1
Au Au4 1 0.80032800 0.59329700 0.39362400 1
| # generated using pymatgen
data_YbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69199201
_cell_length_b 6.69199201
_cell_length_c 4.33915600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu4
_chemical_formula_sum 'Yb2 Au8'
_cell_volume 194.31936887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.30032800 0.90670300 0.50000000 1.0
Au Au3 1 0.69967200 0.09329700 0.50000000 1.0
Au Au4 1 0.40670300 0.19967200 0.00000000 1.0
Au Au5 1 0.59329700 0.80032800 0.00000000 1.0
Au Au6 1 0.80032800 0.40670300 0.00000000 1.0
Au Au7 1 0.19967200 0.59329700 0.00000000 1.0
Au Au8 1 0.90670300 0.69967200 0.50000000 1.0
Au Au9 1 0.09329700 0.30032800 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.748459931308129,
0.9796609463366487,
4.4167118006875485
],
[
3.1680382613099316,
3.752291980213716,
3.501591484097788
],
[
4.352629668724287,
2.8693426877899038,
6.123552904292295
],
[
1.5638685238937735,
1.8626102387604606,
... | [
[
3.9443321286165984,
0,
1.8084575966173473
],
[
1.972166064001462,
4.731952926550364,
0.9042287981679905
],
[
0,
0,
5.20561689
]
] | [
70,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.554487 | 0 | 0 | 87 | 87 | [
"Au",
"Yb"
] |
mp-1186556 | mp-1186556 | PmDyTl2 | # generated using pymatgen
data_PmDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43346225
_cell_length_b 5.43346225
_cell_length_c 5.43346225
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyTl2
_chemical_formula_sum 'Pm1 Dy1 Tl2'
_cell_volume 113.42661291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 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_PmDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68407600
_cell_length_b 7.68407600
_cell_length_c 7.68407600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyTl2
_chemical_formula_sum 'Pm4 Dy4 Tl8'
_cell_volume 453.70645245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 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
],
[
3.137010892669171,
2.2182016748624362,
5.433462250000001
],
[
4.705516339003756,
3.327302512293653,
8.150193374999999
],
[
1.568505446334586,
1.1091008374312192,
2.716731125000002
]
] | [
[
4.705516339003755,
0,
2.7167311249999995
],
[
1.568505446334586,
4.436403349724869,
2.716731124999999
],
[
0,
0,
5.43346225
]
] | [
61,
66,
81,
81
] | [
1,
1,
1
] | -0.362134 | 0 | 0 | 225 | 225 | [
"Dy",
"Pm",
"Tl"
] |
mp-1169 | mp-1169 | ScCu | # generated using pymatgen
data_ScCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25537900
_cell_length_b 3.25537900
_cell_length_c 3.25537900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.49885432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25537900
_cell_length_b 3.25537900
_cell_length_c 3.25537900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.49885432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6276895,
1.6276895,
1.6276895000000002
],
[
0,
0,
0
]
] | [
[
3.255379,
0,
1.9933447361807557e-16
],
[
-1.9933447361807557e-16,
3.255379,
1.9933447361807557e-16
],
[
0,
0,
3.255379
]
] | [
21,
29
] | [
1,
1,
1
] | -0.280795 | 0 | 0 | 221 | 221 | [
"Sc",
"Cu"
] |
mp-1077240 | mp-1077240 | NaFeAs | # generated using pymatgen
data_NaFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50001057
_cell_length_b 7.50001057
_cell_length_c 3.97291800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.27181569
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeAs
_chemical_formula_sum 'Na2 Fe2 As2'
_cell_volume 110.81922513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08668800 0.91331200 0.75000000 1
Na Na1 1 0.91331200 0.08668800 0.25000000 1
Fe Fe2 1 0.74916200 0.25083800 0.75000000 1
Fe Fe3 1 0.25083800 0.74916200 0.25000000 1
As As4 1 0.33826300 0.66173700 0.75000000 1
As As5 1 0.66173700 0.33826300 0.25000000 1
| # generated using pymatgen
data_NaFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84791200
_cell_length_b 14.49807599
_cell_length_c 3.97291800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeAs
_chemical_formula_sum 'Na4 Fe4 As4'
_cell_volume 221.63845003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91331200 0.75000000 1.0
Na Na1 1 0.50000000 0.58668800 0.25000000 1.0
Na Na2 1 0.50000000 0.41331200 0.75000000 1.0
Na Na3 1 0.00000000 0.08668800 0.25000000 1.0
Fe Fe4 1 0.50000000 0.75083800 0.75000000 1.0
Fe Fe5 1 0.00000000 0.74916200 0.25000000 1.0
Fe Fe6 1 0.00000000 0.25083800 0.75000000 1.0
Fe Fe7 1 0.50000000 0.24916200 0.25000000 1.0
As As8 1 0.00000000 0.66173700 0.75000000 1.0
As As9 1 0.50000000 0.83826300 0.25000000 1.0
As As10 1 0.50000000 0.16173700 0.75000000 1.0
As As11 1 0.00000000 0.33826300 0.25000000 1.0
| [
[
0.3224056286085533,
2.9796884999999995,
1.2147526517217402
],
[
3.3967438339301226,
0.9932294999999999,
5.298164192934731
],
[
2.7862454496544,
2.9796884999999995,
2.9979421578188723
],
[
0.9329040128842765,
0.9932294999999999,
3.5149746868376
],
[
... | [
[
3.719149462538675,
0,
-0.9870937253435279
],
[
6.388939421108003e-16,
3.972918,
2.432710655987452e-16
],
[
0,
0,
7.50001057
]
] | [
11,
11,
26,
26,
33,
33
] | [
1,
1,
1
] | -0.226183 | 0 | 0.052498 | 63 | 63 | [
"As",
"Fe",
"Na"
] |
mp-1173952 | mp-1173952 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20630921
_cell_length_b 7.62885930
_cell_length_c 5.23841484
_cell_angle_alpha 69.92057665
_cell_angle_beta 67.70925954
_cell_angle_gamma 82.51593953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 180.81091454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000300 0.80000200 0.09999600 1
Li Li1 1 0.00000200 0.79998900 0.60000500 1
Li Li2 1 0.50001100 0.19466900 0.90268100 1
Li Li3 1 0.49999100 0.40539600 0.29728300 1
Li Li4 1 0.50000100 0.60605200 0.69696000 1
Li Li5 1 0.50000100 0.99395700 0.50303300 1
Mn Mn6 1 0.00002200 0.60159100 0.19918100 1
Mn Mn7 1 0.99998300 0.40208100 0.79897400 1
Mn Mn8 1 0.99998100 0.99837300 0.00084000 1
Mn Mn9 1 0.99999200 0.19787500 0.40105800 1
O O10 1 0.23537700 0.80002200 0.88023900 1
O O11 1 0.76462700 0.80001500 0.31974200 1
O O12 1 0.23525700 0.19385900 0.67847800 1
O O13 1 0.23529600 0.40612200 0.07229500 1
O O14 1 0.76469900 0.19387000 0.12772800 1
O O15 1 0.76475000 0.40613300 0.52150600 1
O O16 1 0.21271500 0.59013100 0.44500300 1
O O17 1 0.21268700 0.00984800 0.23519000 1
O O18 1 0.78733200 0.59014800 0.96479500 1
O O19 1 0.78727300 0.00986600 0.75501300 1
| # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23841484
_cell_length_b 14.33031800
_cell_length_c 5.20630921
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.29074046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li12 Mn8 O20'
_cell_volume 361.62182906
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.30263150 0.00000000 1.0
Li Li3 1 0.00000000 0.19736850 0.00000000 1.0
Li Li4 1 0.50000000 0.09694000 0.00000000 1.0
Li Li5 1 0.50000000 0.90306000 0.00000000 1.0
Li Li6 1 0.50000000 0.50000000 0.00000000 1.0
Li Li7 1 0.00000000 0.50000000 0.50000000 1.0
Li Li8 1 0.00000000 0.80263150 0.00000000 1.0
Li Li9 1 0.50000000 0.69736850 0.00000000 1.0
Li Li10 1 0.00000000 0.59694000 0.00000000 1.0
Li Li11 1 0.00000000 0.40306000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.09917050 0.50000000 1.0
Mn Mn13 1 0.50000000 0.19892550 0.50000000 1.0
Mn Mn14 1 0.00000000 0.90082950 0.50000000 1.0
Mn Mn15 1 0.00000000 0.30107450 0.50000000 1.0
Mn Mn16 1 0.50000000 0.59917050 0.50000000 1.0
Mn Mn17 1 0.00000000 0.69892550 0.50000000 1.0
Mn Mn18 1 0.50000000 0.40082950 0.50000000 1.0
Mn Mn19 1 0.50000000 0.80107450 0.50000000 1.0
O O20 1 0.21972650 0.00000000 0.73535500 1.0
O O21 1 0.78027350 0.00000000 0.26464500 1.0
O O22 1 0.72456900 0.30303650 0.73523500 1.0
O O23 1 0.22456900 0.19696350 0.73523500 1.0
O O24 1 0.27543100 0.30303650 0.26476500 1.0
O O25 1 0.77543100 0.19696350 0.26476500 1.0
O O26 1 0.75990800 0.10490050 0.71269300 1.0
O O27 1 0.25990800 0.39509950 0.71269300 1.0
O O28 1 0.24009200 0.10490050 0.28730700 1.0
O O29 1 0.74009200 0.39509950 0.28730700 1.0
O O30 1 0.71972650 0.50000000 0.73535500 1.0
O O31 1 0.28027350 0.50000000 0.26464500 1.0
O O32 1 0.22456900 0.80303650 0.73523500 1.0
O O33 1 0.72456900 0.69696350 0.73523500 1.0
O O34 1 0.77543100 0.80303650 0.26476500 1.0
O O35 1 0.27543100 0.69696350 0.26476500 1.0
O O36 1 0.25990800 0.60490050 0.71269300 1.0
O O37 1 0.75990800 0.89509950 0.71269300 1.0
O O38 1 0.74009200 0.60490050 0.28730700 1.0
O O39 1 0.24009200 0.89509950 0.28730700 1.0
| [
[
4.171967008818301,
4.1323306441903265,
3.483442323405138
],
[
5.869047864841588,
1.8365602775353331,
2.923355223299375
],
[
2.7529599140851904,
0.4468361095750225,
6.657836117994097
],
[
3.82327009222838,
3.226495652567648,
6.139030303029438
],
[
... | [
[
5.161957364895549,
0,
0.6781237004643215
],
[
1.767774156828882,
4.59145808706442,
1.7984652348908206
],
[
0,
0,
7.628859300000001
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.149229 | 1.4069 | 0.022786 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-862903 | mp-862903 | PmGaAg2 | # generated using pymatgen
data_PmGaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93252800
_cell_length_b 4.93252800
_cell_length_c 4.93252800
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGaAg2
_chemical_formula_sum 'Pm1 Ga1 Ag2'
_cell_volume 84.85817374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmGaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97564799
_cell_length_b 6.97564799
_cell_length_c 6.97564799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGaAg2
_chemical_formula_sum 'Pm4 Ga4 Ag8'
_cell_volume 339.43269416
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.847796368585366,
2.0136961236651367,
4.932528
],
[
4.271694552878049,
3.0205441854977053,
7.398792
],
[
1.423898184292683,
1.006848061832568,
2.4662640000000002
]
] | [
[
4.271694552878049,
0,
2.4662640000000002
],
[
1.423898184292683,
4.0273922473302735,
2.466264
],
[
0,
0,
4.932528
]
] | [
61,
31,
47,
47
] | [
1,
1,
1
] | -0.305596 | 0 | 0.020438 | 225 | 225 | [
"Pm",
"Ga",
"Ag"
] |
mp-1114581 | mp-1114581 | Rb2LiTlBr6 | # generated using pymatgen
data_Rb2LiTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83615452
_cell_length_b 7.83615452
_cell_length_c 7.83615452
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiTlBr6
_chemical_formula_sum 'Rb2 Li1 Tl1 Br6'
_cell_volume 340.24674241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74846200 0.25153800 0.25153800 1
Br Br5 1 0.25153800 0.25153800 0.74846200 1
Br Br6 1 0.25153800 0.74846200 0.74846200 1
Br Br7 1 0.25153800 0.74846200 0.25153800 1
Br Br8 1 0.74846200 0.25153800 0.74846200 1
Br Br9 1 0.74846200 0.74846200 0.25153800 1
| # generated using pymatgen
data_Rb2LiTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08199600
_cell_length_b 11.08199600
_cell_length_c 11.08199600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiTlBr6
_chemical_formula_sum 'Rb8 Li4 Tl4 Br24'
_cell_volume 1360.98696928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
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 0.25153800 0.00000000 1.0
Br Br17 1 0.75153800 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74846200 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75153800 1.0
Br Br20 1 0.00000000 0.50000000 0.24846200 1.0
Br Br21 1 0.74846200 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75153800 0.50000000 1.0
Br Br23 1 0.75153800 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24846200 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25153800 1.0
Br Br26 1 0.00000000 0.00000000 0.74846200 1.0
Br Br27 1 0.74846200 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25153800 0.50000000 1.0
Br Br29 1 0.25153800 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74846200 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25153800 1.0
Br Br32 1 0.50000000 0.50000000 0.74846200 1.0
Br Br33 1 0.24846200 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75153800 0.00000000 1.0
Br Br35 1 0.25153800 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24846200 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75153800 1.0
Br Br38 1 0.50000000 0.00000000 0.24846200 1.0
Br Br39 1 0.24846200 0.50000000 0.00000000 1.0
| [
[
2.262102960766751,
1.5995483433003366,
3.918077260000001
],
[
6.786308882300253,
4.79864502990101,
11.754231779999998
],
[
4.524205921533502,
3.199096686600673,
7.836154519999998
],
[
0,
0,
0
],
[
3.4001126698574433,
4.7888046084930265,
5... | [
[
6.786308882300254,
0,
3.918077259999999
],
[
2.2621029607667498,
6.398193373201346,
3.9180772599999987
],
[
0,
0,
7.836154519999999
]
] | [
37,
37,
3,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.526823 | 0.7791 | 0 | 225 | 225 | [
"Br",
"Li",
"Rb",
"Tl"
] |
mvc-16352 | mvc-16352 | Zn2MoWO6 | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69012607
_cell_length_b 5.69012607
_cell_length_c 5.69012565
_cell_angle_alpha 56.11099794
_cell_angle_beta 56.11099794
_cell_angle_gamma 56.11100586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn2 Mo1 W1 O6'
_cell_volume 118.54071517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.26597200 0.26597200 0.26597200 1
Zn Zn1 1 0.77504100 0.77504100 0.77504100 1
Mo Mo2 1 0.49843500 0.49843500 0.49843500 1
W W3 1 0.99947500 0.99947500 0.99947500 1
O O4 1 0.09836600 0.75255600 0.37798900 1
O O5 1 0.90095200 0.21696400 0.62099700 1
O O6 1 0.75255600 0.37798900 0.09836600 1
O O7 1 0.37798900 0.09836600 0.75255600 1
O O8 1 0.62099700 0.90095200 0.21696400 1
O O9 1 0.21696400 0.62099700 0.90095200 1
| # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35243555
_cell_length_b 5.35243555
_cell_length_c 14.33360051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn6 Mo3 W3 O18'
_cell_volume 355.62216466
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.26597200 1.0
Zn Zn1 1 0.66666667 0.33333333 0.10837433 1.0
Zn Zn2 1 0.66666667 0.33333333 0.59930533 1.0
Zn Zn3 1 0.33333333 0.66666667 0.44170767 1.0
Zn Zn4 1 0.33333333 0.66666667 0.93263867 1.0
Zn Zn5 1 0.00000000 0.00000000 0.77504100 1.0
Mo Mo6 1 0.33333333 0.66666667 0.16510167 1.0
Mo Mo7 1 0.00000000 0.00000000 0.49843500 1.0
Mo Mo8 1 0.66666667 0.33333333 0.83176833 1.0
W W9 1 0.66666667 0.33333333 0.33280833 1.0
W W10 1 0.33333333 0.66666667 0.66614167 1.0
W W11 1 0.00000000 0.00000000 0.99947500 1.0
O O12 1 0.02206233 0.69831467 0.07630367 1.0
O O13 1 0.65464767 0.62530733 0.24630433 1.0
O O14 1 0.67625233 0.97793767 0.07630367 1.0
O O15 1 0.30168533 0.32374767 0.07630367 1.0
O O16 1 0.37469267 0.02934033 0.24630433 1.0
O O17 1 0.97065967 0.34535233 0.24630433 1.0
O O18 1 0.68872900 0.03164800 0.40963700 1.0
O O19 1 0.32131433 0.95864067 0.57963767 1.0
O O20 1 0.34291900 0.31127100 0.40963700 1.0
O O21 1 0.96835200 0.65708100 0.40963700 1.0
O O22 1 0.04135933 0.36267367 0.57963767 1.0
O O23 1 0.63732633 0.67868567 0.57963767 1.0
O O24 1 0.35539567 0.36498133 0.74297033 1.0
O O25 1 0.98798100 0.29197400 0.91297100 1.0
O O26 1 0.00958567 0.64460433 0.74297033 1.0
O O27 1 0.63501867 0.99041433 0.74297033 1.0
O O28 1 0.70802600 0.69600700 0.91297100 1.0
O O29 1 0.30399300 0.01201900 0.91297100 1.0
| [
[
1.7060505903805858,
1.173057200317304,
2.488995071089052
],
[
4.97142238889492,
3.4182824718057674,
7.7422993891675835
],
[
3.1971610771673236,
2.1983245064899886,
5.381290807544109
],
[
6.411031664312921,
4.408138244954873,
5.04110324691464
],
[
... | [
[
4.723483635863518,
0,
2.517392280455183
],
[
1.690915588041953,
4.4104537331647835,
2.517392280455183
],
[
0,
0,
5.69012565
]
] | [
30,
30,
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.887011 | 0 | 0.04673 | 146 | 146 | [
"Mo",
"O",
"W",
"Zn"
] |
mp-676117 | mp-676117 | Li2CuGe | # generated using pymatgen
data_Li2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21642500
_cell_length_b 4.28366600
_cell_length_c 5.82342800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuGe
_chemical_formula_sum 'Li4 Cu2 Ge2'
_cell_volume 105.18133803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78262200 0.18750300 1
Li Li1 1 0.00000000 0.21737800 0.68750300 1
Li Li2 1 0.50000000 0.28566500 0.93759500 1
Li Li3 1 0.00000000 0.71433500 0.43759500 1
Cu Cu4 1 0.50000000 0.27248800 0.43621100 1
Cu Cu5 1 0.00000000 0.72751200 0.93621100 1
Ge Ge6 1 0.00000000 0.22830300 0.18869100 1
Ge Ge7 1 0.50000000 0.77169700 0.68869100 1
| # generated using pymatgen
data_Li2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21642500
_cell_length_b 4.28366600
_cell_length_c 5.82342800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuGe
_chemical_formula_sum 'Li4 Cu2 Ge2'
_cell_volume 105.18133803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78262200 0.18750300 1.0
Li Li1 1 0.00000000 0.21737800 0.68750300 1.0
Li Li2 1 0.50000000 0.28566500 0.93759500 1.0
Li Li3 1 0.00000000 0.71433500 0.43759500 1.0
Cu Cu4 1 0.50000000 0.27248800 0.43621100 1.0
Cu Cu5 1 0.00000000 0.72751200 0.93621100 1.0
Ge Ge6 1 0.00000000 0.22830300 0.18869100 1.0
Ge Ge7 1 0.50000000 0.77169700 0.68869100 1.0
| [
[
2.1082125,
3.3524912522520003,
1.0919102202840003
],
[
-5.701800871382162e-17,
0.931174747748,
4.003624220284
],
[
2.1082125,
1.2236934478900001,
5.460016975659999
],
[
-1.8736927957101348e-16,
3.0599725521100005,
2.54830297566
],
[
2.1082125,
... | [
[
4.216425,
0,
2.5818156900474394e-16
],
[
-2.622988927758173e-16,
4.283666,
2.622988927758173e-16
],
[
0,
0,
5.823428
]
] | [
3,
3,
3,
3,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.311393 | 0 | 0.008358 | 31 | 31 | [
"Li",
"Cu",
"Ge"
] |
mp-1105869 | mp-1105869 | Tm5Pt3 | # generated using pymatgen
data_Tm5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36121783
_cell_length_b 8.36121783
_cell_length_c 6.07417400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Pt3
_chemical_formula_sum 'Tm10 Pt6'
_cell_volume 367.75360796
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666700 0.33333300 0.00000000 1
Tm Tm1 1 0.33333300 0.66666700 0.00000000 1
Tm Tm2 1 0.33333300 0.66666700 0.50000000 1
Tm Tm3 1 0.66666700 0.33333300 0.50000000 1
Tm Tm4 1 0.75422700 0.75422700 0.75000000 1
Tm Tm5 1 0.24577300 0.00000000 0.75000000 1
Tm Tm6 1 0.00000000 0.24577300 0.75000000 1
Tm Tm7 1 0.24577300 0.24577300 0.25000000 1
Tm Tm8 1 0.75422700 0.00000000 0.25000000 1
Tm Tm9 1 0.00000000 0.75422700 0.25000000 1
Pt Pt10 1 0.39449500 0.39449500 0.75000000 1
Pt Pt11 1 0.60550500 0.00000000 0.75000000 1
Pt Pt12 1 0.00000000 0.60550500 0.75000000 1
Pt Pt13 1 0.60550500 0.60550500 0.25000000 1
Pt Pt14 1 0.39449500 0.00000000 0.25000000 1
Pt Pt15 1 0.00000000 0.39449500 0.25000000 1
| # generated using pymatgen
data_Tm5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36121783
_cell_length_b 8.36121783
_cell_length_c 6.07417400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Pt3
_chemical_formula_sum 'Tm10 Pt6'
_cell_volume 367.75360289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666667 0.33333333 0.00000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm2 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm4 1 0.75422700 0.75422700 0.75000000 1.0
Tm Tm5 1 0.24577300 0.00000000 0.75000000 1.0
Tm Tm6 1 0.00000000 0.24577300 0.75000000 1.0
Tm Tm7 1 0.24577300 0.24577300 0.25000000 1.0
Tm Tm8 1 0.75422700 0.00000000 0.25000000 1.0
Tm Tm9 1 0.00000000 0.75422700 0.25000000 1.0
Pt Pt10 1 0.39449500 0.39449500 0.75000000 1.0
Pt Pt11 1 0.60550500 0.00000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.60550500 0.75000000 1.0
Pt Pt13 1 0.60550500 0.60550500 0.25000000 1.0
Pt Pt14 1 0.39449500 0.00000000 0.25000000 1.0
Pt Pt15 1 0.00000000 0.39449500 0.25000000 1.0
| [
[
9.240923291042602e-16,
2.4136757147997887,
4.180608858971639
],
[
6.074174000000002,
4.827351429599577,
-1.1205672259437937e-7
],
[
3.037087000000002,
4.827351429599577,
-1.1205672259437937e-7
],
[
3.037087000000001,
2.4136757147997887,
4.180608858971639... | [
[
6.074174,
0,
3.719358873282038e-16
],
[
2.7722769873127803e-15,
7.241027144399365,
-4.180609083085082
],
[
0,
0,
8.36121783
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.05325 | 0 | 0.021705 | 193 | 193 | [
"Pt",
"Tm"
] |
mp-979269 | mp-979269 | Tl3Cd | # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90328900
_cell_length_b 4.90328900
_cell_length_c 4.90328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cd
_chemical_formula_sum 'Tl3 Cd1'
_cell_volume 117.88606572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90328900
_cell_length_b 4.90328900
_cell_length_c 4.90328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cd
_chemical_formula_sum 'Tl3 Cd1'
_cell_volume 117.88606572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.5011992947861067e-16,
2.4516445,
2.4516445
],
[
2.4516445,
0,
2.4516445
],
[
2.4516445,
2.4516445,
3.0023985895722133e-16
],
[
0,
0,
0
]
] | [
[
4.903289,
0,
3.0023985895722133e-16
],
[
-3.0023985895722133e-16,
4.903289,
3.0023985895722133e-16
],
[
0,
0,
4.903289
]
] | [
81,
81,
81,
48
] | [
1,
1,
1
] | 0.036671 | 0 | 0.036671 | 221 | 221 | [
"Tl",
"Cd"
] |
mp-20390 | mp-20390 | PrSnPt | # generated using pymatgen
data_PrSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67590102
_cell_length_b 7.67590102
_cell_length_c 4.17851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999157
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPt
_chemical_formula_sum 'Pr3 Sn3 Pt3'
_cell_volume 213.21206771
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.58932400 0.58932400 0.00000000 1
Pr Pr1 1 0.41067600 0.00000000 0.00000000 1
Pr Pr2 1 0.00000000 0.41067600 0.00000000 1
Sn Sn3 1 0.00000000 0.74762200 0.50000000 1
Sn Sn4 1 0.25237800 0.25237800 0.50000000 1
Sn Sn5 1 0.74762200 0.00000000 0.50000000 1
Pt Pt6 1 0.66666700 0.33333300 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_PrSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67590102
_cell_length_b 7.67590102
_cell_length_c 4.17851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPt
_chemical_formula_sum 'Pr3 Sn3 Pt3'
_cell_volume 213.21204948
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.58932400 0.58932400 0.00000000 1.0
Pr Pr1 1 0.41067600 0.00000000 0.00000000 1.0
Pr Pr2 1 0.00000000 0.41067600 0.00000000 1.0
Sn Sn3 1 0.00000000 0.74762200 0.50000000 1.0
Sn Sn4 1 0.25237800 0.25237800 0.50000000 1.0
Sn Sn5 1 0.74762200 0.00000000 0.50000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
4.1785190000000005,
2.729979323895468,
-1.5761545653100284
],
[
1.4998595987050897e-15,
3.9175465210418245,
2.2617957699617266
],
[
4.178519000000002,
6.6475258449372925,
-0.6856431607692614
],
[
2.0892595000000025,
6.647525844937292,
1.9007209843156594
... | [
[
4.178519,
0,
2.5586049592631996e-16
],
[
2.545050937523484e-15,
6.6475258449372925,
-3.837951488058782
],
[
0,
0,
7.675901020000001
]
] | [
59,
59,
59,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.030007 | 0 | 0 | 189 | 189 | [
"Pr",
"Pt",
"Sn"
] |
mp-1205897 | mp-1205897 | Zr6FeBi2 | # generated using pymatgen
data_Zr6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65484800
_cell_length_b 7.98076455
_cell_length_c 7.98076455
_cell_angle_alpha 120.00000455
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6FeBi2
_chemical_formula_sum 'Zr6 Fe1 Bi2'
_cell_volume 201.59925757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.76449600 0.76449600 1
Zr Zr1 1 0.50000000 0.00000000 0.23550400 1
Zr Zr2 1 0.50000000 0.23550400 0.00000000 1
Zr Zr3 1 0.00000000 0.39066300 0.39066300 1
Zr Zr4 1 0.00000000 0.00000000 0.60933700 1
Zr Zr5 1 0.00000000 0.60933700 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.66666700 0.33333300 1
Bi Bi8 1 0.50000000 0.33333300 0.66666700 1
| # generated using pymatgen
data_Zr6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98076428
_cell_length_b 7.98076428
_cell_length_c 3.65484800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6FeBi2
_chemical_formula_sum 'Zr6 Fe1 Bi2'
_cell_volume 201.59925298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.23550400 0.50000000 1.0
Zr Zr1 1 0.76449600 0.76449600 0.50000000 1.0
Zr Zr2 1 0.23550400 0.00000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.60933700 0.00000000 1.0
Zr Zr4 1 0.39066300 0.39066300 0.00000000 1.0
Zr Zr5 1 0.60933700 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.50000000 1.0
Bi Bi8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
1.8274239999999997,
5.283848143212003,
4.9301336818951
],
[
1.827424,
1.627696381824103,
0.9397511165510112
],
[
1.827424,
1.8156989868589093e-17,
6.101262575416801
],
[
3.654848,
2.70008471878418,
6.421870053722107
],
[
-2.5787753857320765e-16,
... | [
[
3.654848,
0,
2.237948952285053e-16
],
[
-4.232100439874941e-16,
6.911544525036107,
-3.990381726137088
],
[
0,
0,
7.98076455
]
] | [
40,
40,
40,
40,
40,
40,
26,
83,
83
] | [
1,
1,
1
] | -0.312253 | 0 | 0 | 189 | 189 | [
"Bi",
"Fe",
"Zr"
] |
mp-1215612 | mp-1215612 | YbAl7Fe5 | # generated using pymatgen
data_YbAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01762700
_cell_length_b 6.58505686
_cell_length_c 6.58505686
_cell_angle_alpha 98.25042122
_cell_angle_beta 112.39475728
_cell_angle_gamma 67.60524272
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAl7Fe5
_chemical_formula_sum 'Yb1 Al7 Fe5'
_cell_volume 185.99722159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00498800 0.99501200 0.00498800 1
Al Al1 1 0.66337600 0.33662400 0.66337600 1
Al Al2 1 0.33603300 0.66396700 0.33603300 1
Al Al3 1 0.99168500 0.34889600 0.33226500 1
Al Al4 1 0.99168500 0.66773500 0.65110400 1
Al Al5 1 0.27279000 0.22721000 0.77279000 1
Al Al6 1 0.50463600 0.78383500 0.79310700 1
Al Al7 1 0.50463600 0.20689300 0.21616500 1
Fe Fe8 1 0.49524200 0.00192700 0.49836400 1
Fe Fe9 1 0.00119600 0.00192700 0.49836400 1
Fe Fe10 1 0.49524200 0.50163600 0.99807300 1
Fe Fe11 1 0.00119600 0.50163600 0.99807300 1
Fe Fe12 1 0.73729700 0.76270300 0.23729700 1
| # generated using pymatgen
data_YbAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01762700
_cell_length_b 8.60200800
_cell_length_c 8.61863000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAl7Fe5
_chemical_formula_sum 'Yb2 Al14 Fe10'
_cell_volume 371.99444324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50498800 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00498800 0.00000000 1.0
Al Al2 1 0.50000000 0.16337600 0.50000000 1.0
Al Al3 1 0.50000000 0.83603300 0.50000000 1.0
Al Al4 1 0.00000000 0.99168450 0.34058050 1.0
Al Al5 1 0.00000000 0.99168450 0.65941950 1.0
Al Al6 1 0.00000000 0.27279000 0.50000000 1.0
Al Al7 1 0.50000000 0.00463600 0.78847100 1.0
Al Al8 1 0.50000000 0.00463600 0.21152900 1.0
Al Al9 1 0.00000000 0.66337600 0.00000000 1.0
Al Al10 1 0.00000000 0.33603300 0.00000000 1.0
Al Al11 1 0.50000000 0.49168450 0.84058050 1.0
Al Al12 1 0.50000000 0.49168450 0.15941950 1.0
Al Al13 1 0.50000000 0.77279000 0.00000000 1.0
Al Al14 1 0.00000000 0.50463600 0.28847100 1.0
Al Al15 1 0.00000000 0.50463600 0.71152900 1.0
Fe Fe16 1 0.24702350 0.24821850 0.25014550 1.0
Fe Fe17 1 0.75297650 0.24821850 0.25014550 1.0
Fe Fe18 1 0.24702350 0.24821850 0.74985450 1.0
Fe Fe19 1 0.75297650 0.24821850 0.74985450 1.0
Fe Fe20 1 0.00000000 0.73729700 0.50000000 1.0
Fe Fe21 1 0.74702350 0.74821850 0.75014550 1.0
Fe Fe22 1 0.25297650 0.74821850 0.75014550 1.0
Fe Fe23 1 0.74702350 0.74821850 0.24985450 1.0
Fe Fe24 1 0.25297650 0.74821850 0.24985450 1.0
Fe Fe25 1 0.50000000 0.23729700 0.00000000 1.0
| [
[
2.3035746857292008,
6.058037473456224,
0.9947138950884233
],
[
5.418527614594706,
2.049503731075332,
6.605424980416014
],
[
6.176366764625715,
4.042500961936448,
4.7662916212467135
],
[
3.866919444825308,
2.1242206549659532,
3.785835193618334
],
[
... | [
[
4.639201812484877,
0,
1.9116451695244177
],
[
2.315122516843215,
6.088406444802902,
0.9666894766785706
],
[
0,
0,
6.585057241284204
]
] | [
70,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.338335 | 0 | 0.008055 | 44 | 44 | [
"Al",
"Fe",
"Yb"
] |
mp-863744 | mp-863744 | Ca2PdAu | # generated using pymatgen
data_Ca2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08988048
_cell_length_b 5.08988048
_cell_length_c 5.08988048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PdAu
_chemical_formula_sum 'Ca2 Pd1 Au1'
_cell_volume 93.24117856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ca2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19817801
_cell_length_b 7.19817801
_cell_length_c 7.19817801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PdAu
_chemical_formula_sum 'Ca8 Pd4 Au4'
_cell_volume 372.96471514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4693219326355105,
1.0389675023126927,
2.5449402399999985
],
[
4.407965797906532,
3.1169025069380796,
7.6348207200000004
],
[
0,
0,
0
],
[
2.9386438652710214,
2.077935004625387,
5.08988048
]
] | [
[
4.407965797906532,
0,
2.5449402400000003
],
[
1.4693219326355107,
4.155870009250773,
2.5449402400000003
],
[
0,
0,
5.08988048
]
] | [
20,
20,
46,
79
] | [
1,
1,
1
] | -0.744135 | 0 | 0 | 225 | 225 | [
"Ca",
"Pd",
"Au"
] |
mp-1221231 | mp-1221231 | Na3PrTi2Nb2O12 | # generated using pymatgen
data_Na3PrTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53177000
_cell_length_b 5.58874703
_cell_length_c 7.87165176
_cell_angle_alpha 89.91439910
_cell_angle_beta 89.97146730
_cell_angle_gamma 89.96516374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3PrTi2Nb2O12
_chemical_formula_sum 'Na3 Pr1 Ti2 Nb2 O12'
_cell_volume 243.35698772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49568100 0.51330500 0.74941100 1
Na Na1 1 0.00348000 0.01331000 0.74982300 1
Na Na2 1 0.50503500 0.47843900 0.25025100 1
Pr Pr3 1 0.99633300 0.96056800 0.25001200 1
Ti Ti4 1 0.49909000 0.98527000 0.00520100 1
Ti Ti5 1 0.00536600 0.48431900 0.49559200 1
Nb Nb6 1 0.49910600 0.99264500 0.51296600 1
Nb Nb7 1 0.00493400 0.48524900 0.98607100 1
O O8 1 0.56188400 0.98768300 0.75337900 1
O O9 1 0.92972500 0.49514900 0.74686200 1
O O10 1 0.43005500 0.01679000 0.24659300 1
O O11 1 0.06331400 0.51632500 0.25340600 1
O O12 1 0.21318300 0.79557300 0.97760900 1
O O13 1 0.27785800 0.28876900 0.52997500 1
O O14 1 0.78787000 0.22213800 0.46048700 1
O O15 1 0.72361900 0.73606500 0.04390000 1
O O16 1 0.78305400 0.21894700 0.03999300 1
O O17 1 0.72745000 0.73314800 0.45644800 1
O O18 1 0.21041300 0.79114500 0.52336200 1
O O19 1 0.28255000 0.28516100 0.96865800 1
| # generated using pymatgen
data_Na3PrTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53177000
_cell_length_b 5.58874703
_cell_length_c 7.87165176
_cell_angle_alpha 89.91439910
_cell_angle_beta 89.97146730
_cell_angle_gamma 89.96516374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3PrTi2Nb2O12
_chemical_formula_sum 'Na3 Pr1 Ti2 Nb2 O12'
_cell_volume 243.35698767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49568100 0.51330500 0.74941100 1.0
Na Na1 1 0.00348000 0.01331000 0.74982300 1.0
Na Na2 1 0.50503500 0.47843900 0.25025100 1.0
Pr Pr3 1 0.99633300 0.96056800 0.25001200 1.0
Ti Ti4 1 0.49909000 0.98527000 0.00520100 1.0
Ti Ti5 1 0.00536600 0.48431900 0.49559200 1.0
Nb Nb6 1 0.49910600 0.99264500 0.51296600 1.0
Nb Nb7 1 0.00493400 0.48524900 0.98607100 1.0
O O8 1 0.56188400 0.98768300 0.75337900 1.0
O O9 1 0.92972500 0.49514900 0.74686200 1.0
O O10 1 0.43005500 0.01679000 0.24659300 1.0
O O11 1 0.06331400 0.51632500 0.25340600 1.0
O O12 1 0.21318300 0.79557300 0.97760900 1.0
O O13 1 0.27785800 0.28876900 0.52997500 1.0
O O14 1 0.78787000 0.22213800 0.46048700 1.0
O O15 1 0.72361900 0.73606500 0.04390000 1.0
O O16 1 0.78305400 0.21894700 0.03999300 1.0
O O17 1 0.72745000 0.73314800 0.45644800 1.0
O O18 1 0.21041300 0.79114500 0.52336200 1.0
O O19 1 0.28255000 0.28516100 0.96865800 1.0
| [
[
2.743735021392856,
2.8687280636530152,
5.9047538351309266
],
[
0.01929572924880479,
0.07438612623532137,
5.902466258496856
],
[
2.7953608618647348,
2.6738710631029994,
1.9752747906195738
],
[
5.514744331938623,
5.368364575928638,
1.978772500019656
],
... | [
[
5.531769314078232,
0,
0.0027547635916046267
],
[
0.0033938419092819326,
5.58873976223301,
0.008349683026107207
],
[
0,
0,
7.87165176
]
] | [
11,
11,
11,
59,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.118385 | 2.2837 | 0.011395 | 1 | 1 | [
"Na",
"Nb",
"O",
"Pr",
"Ti"
] |
mp-1182245 | mp-1182245 | BaNdCo2O5 | # generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93980600
_cell_length_b 3.91493600
_cell_length_c 7.89822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdCo2O5
_chemical_formula_sum 'Ba1 Nd1 Co2 O5'
_cell_volume 121.82296642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50330300 1
Nd Nd1 1 0.50000000 0.50000000 0.00048800 1
Co Co2 1 0.00000000 0.00000000 0.75962100 1
Co Co3 1 0.00000000 0.00000000 0.24067700 1
O O4 1 0.00000000 0.50000000 0.80749600 1
O O5 1 0.50000000 0.00000000 0.80558200 1
O O6 1 0.00000000 0.50000000 0.18582500 1
O O7 1 0.00000000 0.00000000 0.49918900 1
O O8 1 0.50000000 0.00000000 0.19781900 1
| # generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92737100
_cell_length_b 3.92737100
_cell_length_c 7.89822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdCo2O5
_chemical_formula_sum 'Ba1 Nd1 Co2 O5'
_cell_volume 121.82418772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50330300 1.0
Nd Nd1 1 0.50000000 0.50000000 0.00048800 1.0
Co Co2 1 0.00000000 0.00000000 0.75962100 1.0
Co Co3 1 0.00000000 0.00000000 0.24067700 1.0
O O4 1 0.00000000 0.50000000 0.80749600 1.0
O O5 1 0.50000000 0.00000000 0.80749600 1.0
O O6 1 0.00000000 0.50000000 0.18582500 1.0
O O7 1 0.00000000 0.00000000 0.49918900 1.0
O O8 1 0.50000000 0.00000000 0.18582500 1.0
| [
[
1.9574679999999998,
1.969903,
3.9230261529160004
],
[
1.9574679999999998,
1.969903,
7.894373664735999
],
[
0,
0,
1.898568148412
],
[
0,
0,
5.997306179643999
],
[
1.9574679999999998,
3.939806,
1.5204404829120004
],
[
-1.20621770179... | [
[
3.914936,
0,
2.3972069206333714e-16
],
[
-2.4124354035807684e-16,
3.939806,
2.4124354035807684e-16
],
[
0,
0,
7.898228
]
] | [
56,
60,
27,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.30728 | 0 | 0.078382 | 99 | 99 | [
"Ba",
"Co",
"Nd",
"O"
] |
mp-15624 | mp-15624 | Sr2Sb | # generated using pymatgen
data_Sr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61816614
_cell_length_b 9.61816614
_cell_length_c 9.61816614
_cell_angle_alpha 149.45402149
_cell_angle_beta 149.45402149
_cell_angle_gamma 43.74343504
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sb
_chemical_formula_sum 'Sr4 Sb2'
_cell_volume 229.18498686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.32203400 0.32203400 0.00000000 1
Sr Sr3 1 0.67796600 0.67796600 0.00000000 1
Sb Sb4 1 0.13494800 0.13494800 0.00000000 1
Sb Sb5 1 0.86505200 0.86505200 0.00000000 1
| # generated using pymatgen
data_Sr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06720200
_cell_length_b 5.06720200
_cell_length_c 17.85170601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sb
_chemical_formula_sum 'Sr8 Sb4'
_cell_volume 458.36997410
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.67796600 1.0
Sr Sr3 1 0.50000000 0.50000000 0.82203400 1.0
Sr Sr4 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.50000000 0.17796600 1.0
Sr Sr7 1 0.00000000 0.00000000 0.32203400 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86505200 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63494800 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36505200 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13494800 1.0
| [
[
4.705996088525216,
2.4373148465819368,
7.615975513288278
],
[
2.079636555089344,
4.8746296931638735,
7.615975513327095
],
[
1.4568029485025138,
1.569796498608335,
5.335055087755877
],
[
3.066952147240526,
3.3048331945555396,
1.6135235499877034
],
[
... | [
[
4.888237081307392,
0,
-1.3347937511670263
],
[
-0.3644819855643522,
4.8746296931638735,
-1.3347937510893935
],
[
0,
0,
9.618166140000001
]
] | [
38,
38,
38,
38,
51,
51
] | [
1,
1,
1
] | -0.920546 | 0 | 0.029566 | 139 | 139 | [
"Sr",
"Sb"
] |
mp-608072 | mp-608072 | SrIn | # generated using pymatgen
data_SrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66984620
_cell_length_b 6.67585992
_cell_length_c 13.86421836
_cell_angle_alpha 101.34789048
_cell_angle_beta 101.33874479
_cell_angle_gamma 100.78099912
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn
_chemical_formula_sum 'Sr8 In8'
_cell_volume 576.85504480
_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
Sr Sr0 1 0.72134000 0.41983200 0.63995900 1
Sr Sr1 1 0.20930400 0.91052600 0.15497100 1
Sr Sr2 1 0.77793400 0.07452300 0.35865400 1
Sr Sr3 1 0.30143800 0.50383600 0.34447900 1
Sr Sr4 1 0.33134400 0.52864400 0.85781500 1
Sr Sr5 1 0.76119300 0.05734700 0.84434000 1
Sr Sr6 1 0.16679200 0.96409700 0.65446600 1
Sr Sr7 1 0.66818100 0.46843600 0.14294000 1
In In8 1 0.87208300 0.62685200 0.42731700 1
In In9 1 0.28757000 0.03755800 0.93183400 1
In In10 1 0.10480200 0.35520000 0.07041600 1
In In11 1 0.20735700 0.44691500 0.57409800 1
In In12 1 0.69457000 0.95054300 0.07334800 1
In In13 1 0.88151900 0.62247200 0.92595500 1
In In14 1 0.60576800 0.85637800 0.56738200 1
In In15 1 0.28557200 0.03347600 0.42813600 1
| # generated using pymatgen
data_SrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50857946
_cell_length_b 26.37596476
_cell_length_c 6.66984620
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.57830226
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn
_chemical_formula_sum 'Sr16 In16'
_cell_volume 1153.71182872
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97435400 0.44547800 0.69849200 1.0
Sr Sr1 1 0.70754200 0.20298400 0.70122200 1.0
Sr Sr2 1 0.76969750 0.30482550 0.29658900 1.0
Sr Sr3 1 0.20754200 0.29701600 0.20122200 1.0
Sr Sr4 1 0.97435400 0.55452200 0.19849200 1.0
Sr Sr5 1 0.50967850 0.54766850 0.29615400 1.0
Sr Sr6 1 0.50967850 0.45233150 0.79615400 1.0
Sr Sr7 1 0.26969750 0.19517450 0.79658900 1.0
Sr Sr8 1 0.47435400 0.94547800 0.69849200 1.0
Sr Sr9 1 0.20754200 0.70298400 0.70122200 1.0
Sr Sr10 1 0.26969750 0.80482550 0.29658900 1.0
Sr Sr11 1 0.70754200 0.79701600 0.20122200 1.0
Sr Sr12 1 0.47435400 0.05452200 0.19849200 1.0
Sr Sr13 1 0.00967850 0.04766850 0.29615400 1.0
Sr Sr14 1 0.00967850 0.95233150 0.79615400 1.0
Sr Sr15 1 0.76969750 0.69517450 0.79658900 1.0
In In16 1 0.28769500 0.33915700 0.75476900 1.0
In In17 1 0.44614250 0.59141550 0.74998800 1.0
In In18 1 0.19449350 0.16070650 0.25039800 1.0
In In19 1 0.03436750 0.41254750 0.23955800 1.0
In In20 1 0.78769500 0.16084300 0.25476900 1.0
In In21 1 0.03436750 0.58745250 0.73955800 1.0
In In22 1 0.44614250 0.40858450 0.24998800 1.0
In In23 1 0.69449350 0.33929350 0.75039800 1.0
In In24 1 0.78769500 0.83915700 0.75476900 1.0
In In25 1 0.94614250 0.09141550 0.74998800 1.0
In In26 1 0.69449350 0.66070650 0.25039800 1.0
In In27 1 0.53436750 0.91254750 0.23955800 1.0
In In28 1 0.28769500 0.66084300 0.25476900 1.0
In In29 1 0.53436750 0.08745250 0.73955800 1.0
In In30 1 0.94614250 0.90858450 0.24998800 1.0
In In31 1 0.19449350 0.83929350 0.75039800 1.0
| [
[
5.672831021195607,
1.4013678482941045,
7.384710008142692
],
[
5.812549727560018,
1.5561805851906054,
0.6007868018166583
],
[
3.3641725313877573,
1.8088287584151528,
3.843864526224976
],
[
-1.0056957994291726,
5.351683673940505,
3.621109815812292
],
[... | [
[
6.542335338501393,
0,
-1.2979586473575715
],
[
-1.5313093129112014,
6.366178834464219,
-1.3015239172883648
],
[
0,
0,
13.850168586050971
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.425283 | 0 | 0 | 9 | 9 | [
"In",
"Sr"
] |
mp-1275201 | mp-1275201 | Mn2CuO4 | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07912438
_cell_length_b 6.09935643
_cell_length_c 6.08434280
_cell_angle_alpha 121.93321888
_cell_angle_beta 122.13513524
_cell_angle_gamma 86.71657898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn4 Cu2 O8'
_cell_volume 154.04417533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50002800 0.50004700 0.00000600 1
Mn Mn1 1 0.99996900 0.50007800 0.00010300 1
Mn Mn2 1 0.99991200 0.49999300 0.49989500 1
Mn Mn3 1 0.99993900 0.99985200 0.49983900 1
Cu Cu4 1 0.37424900 0.12306200 0.25116800 1
Cu Cu5 1 0.62557200 0.87682500 0.74873200 1
O O6 1 0.22185300 0.73811300 0.48455700 1
O O7 1 0.23925700 0.71409300 0.97506200 1
O O8 1 0.23934000 0.26555700 0.52528300 1
O O9 1 0.21760400 0.25005100 0.96815700 1
O O10 1 0.76065900 0.73462400 0.47501100 1
O O11 1 0.78241000 0.75006300 0.03175500 1
O O12 1 0.77848800 0.26200500 0.51566600 1
O O13 1 0.76072000 0.28563700 0.02477000 1
| # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61056606
_cell_length_b 5.91299828
_cell_length_c 5.88441794
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.43543718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn8 Cu4 O16'
_cell_volume 308.09164629
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu8 1 0.37688150 0.50000000 0.62809950 1.0
Cu Cu9 1 0.12311850 0.00000000 0.37190050 1.0
Cu Cu10 1 0.87688150 0.00000000 0.62809950 1.0
Cu Cu11 1 0.62311850 0.50000000 0.37190050 1.0
O O12 1 0.26224850 0.00000000 0.24643750 1.0
O O13 1 0.01080900 0.72499600 0.76096250 1.0
O O14 1 0.01080900 0.27500400 0.76096250 1.0
O O15 1 0.25020400 0.50000000 0.21809950 1.0
O O16 1 0.48919100 0.22499600 0.23903750 1.0
O O17 1 0.24979600 0.00000000 0.78190050 1.0
O O18 1 0.23775150 0.50000000 0.75356250 1.0
O O19 1 0.48919100 0.77500400 0.23903750 1.0
O O20 1 0.76224850 0.50000000 0.24643750 1.0
O O21 1 0.51080900 0.22499600 0.76096250 1.0
O O22 1 0.51080900 0.77500400 0.76096250 1.0
O O23 1 0.75020400 0.00000000 0.21809950 1.0
O O24 1 0.98919100 0.72499600 0.23903750 1.0
O O25 1 0.74979600 0.50000000 0.78190050 1.0
O O26 1 0.73775150 0.00000000 0.75356250 1.0
O O27 1 0.98919100 0.27500400 0.23903750 1.0
| [
[
1.7821420384668225,
2.458087482831166,
3.2218612479356126
],
[
2.581808127883597,
0.0006587964324421659,
1.6229571378522851
],
[
4.363733026130743,
2.4581120647876,
1.811543091555461
],
[
1.7824113581532046,
2.457704004310789,
0.18882094442575434
],
... | [
[
5.163786638499564,
0,
-2.821645282230712
],
[
-1.5991494936392832,
4.916391286878954,
-2.8697327821944008
],
[
0,
0,
6.06779013608978
]
] | [
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.678537 | 0 | 0.029347 | 12 | 12 | [
"Cu",
"Mn",
"O"
] |
mp-1080590 | mp-1080590 | DyAu3 | # generated using pymatgen
data_DyAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06761500
_cell_length_b 5.17274000
_cell_length_c 6.17911500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAu3
_chemical_formula_sum 'Dy2 Au6'
_cell_volume 161.97595185
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.65502300 0.50000000 1
Dy Dy1 1 0.00000000 0.34497700 0.00000000 1
Au Au2 1 0.50000000 0.15798300 0.75509300 1
Au Au3 1 0.50000000 0.15798300 0.24490700 1
Au Au4 1 0.00000000 0.84201700 0.74490700 1
Au Au5 1 0.00000000 0.84201700 0.25509300 1
Au Au6 1 0.00000000 0.33876400 0.50000000 1
Au Au7 1 0.50000000 0.66123600 0.00000000 1
| # generated using pymatgen
data_DyAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06761500
_cell_length_b 5.17274000
_cell_length_c 6.17911500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAu3
_chemical_formula_sum 'Dy2 Au6'
_cell_volume 161.97595185
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.34497700 0.50000000 1.0
Dy Dy1 1 0.00000000 0.65502300 0.00000000 1.0
Au Au2 1 0.50000000 0.84201700 0.75509300 1.0
Au Au3 1 0.50000000 0.84201700 0.24490700 1.0
Au Au4 1 0.00000000 0.15798300 0.74490700 1.0
Au Au5 1 0.00000000 0.15798300 0.25509300 1.0
Au Au6 1 0.00000000 0.66123600 0.50000000 1.0
Au Au7 1 0.50000000 0.33876400 0.00000000 1.0
| [
[
2.5338075,
3.38826367302,
3.0895575000000006
],
[
-1.0926766109951413e-16,
1.78447632698,
1.0926766109951413e-16
],
[
2.5338075,
0.81720498342,
4.665806482695
],
[
2.5338075,
0.81720498342,
1.5133085173050003
],
[
-2.666996008314456e-16,
4.35... | [
[
5.067615,
0,
3.103019244530557e-16
],
[
-3.16738974191074e-16,
5.17274,
3.16738974191074e-16
],
[
0,
0,
6.179115
]
] | [
66,
66,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.71901 | 0 | 0 | 59 | 59 | [
"Au",
"Dy"
] |
mp-1227423 | mp-1227423 | Be8NbCr3 | # generated using pymatgen
data_Be8NbCr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32111786
_cell_length_b 4.32111786
_cell_length_c 7.08279508
_cell_angle_alpha 90.01461908
_cell_angle_beta 89.98538092
_cell_angle_gamma 120.01931912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be8NbCr3
_chemical_formula_sum 'Be8 Nb1 Cr3'
_cell_volume 114.50987389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.99998400 0.00001600 0.49548000 1
Be Be1 1 0.00001400 0.99998600 0.00142500 1
Be Be2 1 0.17017700 0.34018000 0.75973600 1
Be Be3 1 0.17015700 0.82984300 0.76001700 1
Be Be4 1 0.65982000 0.82982300 0.75973600 1
Be Be5 1 0.83030100 0.66081800 0.24291400 1
Be Be6 1 0.83035000 0.16965000 0.24271000 1
Be Be7 1 0.33918200 0.16969900 0.24291400 1
Nb Nb8 1 0.66677800 0.33322200 0.56331500 1
Cr Cr9 1 0.33324200 0.66675800 0.42271100 1
Cr Cr10 1 0.33323800 0.66676200 0.06700600 1
Cr Cr11 1 0.66675700 0.33324300 0.94203700 1
| # generated using pymatgen
data_Be8NbCr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32111786
_cell_length_b 4.32111786
_cell_length_c 7.08279508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be8NbCr3
_chemical_formula_sum 'Be8 Nb1 Cr3'
_cell_volume 114.53218145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.33333333 0.66666667 0.49548000 1.0
Be Be1 1 0.33333333 0.66666667 0.00142500 1.0
Be Be2 1 0.50347900 0.00695800 0.75973600 1.0
Be Be3 1 0.50347900 0.49652100 0.75973600 1.0
Be Be4 1 0.99304200 0.49652100 0.75973600 1.0
Be Be5 1 0.16379800 0.32759600 0.24291400 1.0
Be Be6 1 0.16379800 0.83620200 0.24291400 1.0
Be Be7 1 0.67240400 0.83620200 0.24291400 1.0
Nb Nb8 1 0.00000000 0.00000000 0.56331500 1.0
Cr Cr9 1 0.66666667 0.33333333 0.42271100 1.0
Cr Cr10 1 0.66666667 0.33333333 0.06700600 1.0
Cr Cr11 1 0.00000000 0.00000000 0.94203700 1.0
| [
[
-4.796068318854128e-16,
0.00011976197999965314,
3.573411809042813
],
[
2.1599279979496626,
3.7424570832529187,
7.07380460401509
],
[
3.21752162264973,
0.6362467464331459,
1.7019281118475096
],
[
2.1599279979496626,
2.4689156730616304,
1.7004777404843463
... | [
[
4.319855995899326,
0,
1.2237156088502742e-15
],
[
-2.159927997949663,
3.7425618749854177,
0.0011025378751491697
],
[
0,
0,
7.08279508
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
41,
24,
24,
24
] | [
1,
1,
1
] | -0.193298 | 0 | 0.024979 | 156 | 156 | [
"Be",
"Cr",
"Nb"
] |
mp-9397 | mp-9397 | HfTlCuSe3 | # generated using pymatgen
data_HfTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69899772
_cell_length_b 7.69899772
_cell_length_c 10.14654400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.01757295
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCuSe3
_chemical_formula_sum 'Hf2 Tl2 Cu2 Se6'
_cell_volume 291.41866645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75186800 0.24813200 0.25000000 1
Tl Tl3 1 0.24813200 0.75186800 0.75000000 1
Cu Cu4 1 0.53549600 0.46450400 0.75000000 1
Cu Cu5 1 0.46450400 0.53549600 0.25000000 1
Se Se6 1 0.37648200 0.62351800 0.04876600 1
Se Se7 1 0.62351800 0.37648200 0.95123400 1
Se Se8 1 0.62351800 0.37648200 0.54876600 1
Se Se9 1 0.37648200 0.62351800 0.45123400 1
Se Se10 1 0.93343300 0.06656700 0.75000000 1
Se Se11 1 0.06656700 0.93343300 0.25000000 1
| # generated using pymatgen
data_HfTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85306400
_cell_length_b 14.90812401
_cell_length_c 10.14654400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCuSe3
_chemical_formula_sum 'Hf4 Tl4 Cu4 Se12'
_cell_volume 582.83733338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.24813200 0.75000000 1.0
Tl Tl5 1 0.50000000 0.25186800 0.25000000 1.0
Tl Tl6 1 0.50000000 0.74813200 0.75000000 1.0
Tl Tl7 1 0.00000000 0.75186800 0.25000000 1.0
Cu Cu8 1 0.00000000 0.46450400 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03549600 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96450400 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53549600 0.75000000 1.0
Se Se12 1 0.50000000 0.12351800 0.95123400 1.0
Se Se13 1 0.00000000 0.37648200 0.04876600 1.0
Se Se14 1 0.00000000 0.37648200 0.45123400 1.0
Se Se15 1 0.50000000 0.12351800 0.54876600 1.0
Se Se16 1 0.00000000 0.06656700 0.25000000 1.0
Se Se17 1 0.50000000 0.43343300 0.75000000 1.0
Se Se18 1 0.00000000 0.62351800 0.95123400 1.0
Se Se19 1 0.50000000 0.87648200 0.04876600 1.0
Se Se20 1 0.50000000 0.87648200 0.45123400 1.0
Se Se21 1 0.00000000 0.62351800 0.54876600 1.0
Se Se22 1 0.50000000 0.56656700 0.25000000 1.0
Se Se23 1 0.00000000 0.93343300 0.75000000 1.0
| [
[
0,
0,
5.073272
],
[
0,
0,
0
],
[
2.410543050688398e-16,
3.6991826257808675,
7.609908000000001
],
[
1.9265320008444289,
3.7548793770661417,
2.536636000000001
],
[
3.0202570836119105e-17,
6.9248832331408945,
2.536636000000001
],
[
1... | [
[
3.853064001688857,
0,
1.09148419883477e-15
],
[
-1.9265320008444284,
7.454062002847009,
4.7142764572203855e-16
],
[
0,
0,
10.146544
]
] | [
72,
72,
81,
81,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.082663 | 0.4547 | 0 | 63 | 63 | [
"Cu",
"Hf",
"Se",
"Tl"
] |
mp-977122 | mp-977122 | Li5Mg | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01159120
_cell_length_b 8.01159120
_cell_length_c 4.97807500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.51865055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 122.17917994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00083300 0.99916700 0.50000000 1
Li Li1 1 0.66697900 0.33302100 0.50000000 1
Li Li2 1 0.33358400 0.66641600 0.50000000 1
Li Li3 1 0.55502400 0.44497600 0.00000000 1
Li Li4 1 0.88908800 0.11091200 0.00000000 1
Mg Mg5 1 0.22115000 0.77885000 0.00000000 1
| # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12341000
_cell_length_b 15.71581001
_cell_length_c 4.97807500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li10 Mg2'
_cell_volume 244.35836010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99916700 0.50000000 1.0
Li Li1 1 0.50000000 0.83302100 0.50000000 1.0
Li Li2 1 0.00000000 0.66641600 0.50000000 1.0
Li Li3 1 0.50000000 0.94497600 0.00000000 1.0
Li Li4 1 0.50000000 0.61091200 0.00000000 1.0
Li Li5 1 0.50000000 0.49916700 0.50000000 1.0
Li Li6 1 0.00000000 0.33302100 0.50000000 1.0
Li Li7 1 0.50000000 0.16641600 0.50000000 1.0
Li Li8 1 0.00000000 0.44497600 0.00000000 1.0
Li Li9 1 0.00000000 0.11091200 0.00000000 1.0
Mg Mg10 1 0.00000000 0.77885000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.27885000 0.00000000 1.0
| [
[
0.0025518902427166847,
2.4890374999999993,
0.012840140166415501
],
[
2.043285957018537,
2.4890374999999993,
2.2694458324793345
],
[
1.021932478662854,
2.4890374999999993,
5.1419751707963615
],
[
1.7003125210962515,
4.978075,
0.5437340769799508
],
[
... | [
[
3.0634936887346327,
0,
-0.6088484667287353
],
[
8.005355159289021e-16,
4.978075,
3.0481918073327297e-16
],
[
0,
0,
8.0115912
]
] | [
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.010233 | 0 | 0.012334 | 38 | 38 | [
"Li",
"Mg"
] |
mp-1111984 | mp-1111984 | K2EuCuCl6 | # generated using pymatgen
data_K2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37227500
_cell_length_b 7.37227574
_cell_length_c 7.37227595
_cell_angle_alpha 59.99999756
_cell_angle_beta 59.99999976
_cell_angle_gamma 59.99999884
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2EuCuCl6
_chemical_formula_sum 'K2 Eu1 Cu1 Cl6'
_cell_volume 283.32811324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.26227700 0.73772300 0.26227700 1
Cl Cl5 1 0.73772300 0.73772300 0.26227700 1
Cl Cl6 1 0.73772300 0.26227700 0.73772300 1
Cl Cl7 1 0.73772300 0.26227700 0.26227700 1
Cl Cl8 1 0.26227700 0.73772300 0.73772300 1
Cl Cl9 1 0.26227700 0.26227700 0.73772300 1
| # generated using pymatgen
data_K2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42597199
_cell_length_b 10.42597199
_cell_length_c 10.42597199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2EuCuCl6
_chemical_formula_sum 'K8 Eu4 Cu4 Cl24'
_cell_volume 1133.31245343
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
K K1 1 0.75000000 0.75000000 0.25000000 1.0
K K2 1 0.25000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.25000000 0.75000000 1.0
K K4 1 0.75000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.75000000 0.75000000 1.0
K K6 1 0.75000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.73772300 0.00000000 1.0
Cl Cl17 1 0.23772300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.26227700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.76227700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.23772300 1.0
Cl Cl21 1 0.76227700 0.50000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.23772300 0.50000000 1.0
Cl Cl23 1 0.23772300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.76227700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.26227700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.73772300 1.0
Cl Cl27 1 0.76227700 0.00000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.73772300 0.50000000 1.0
Cl Cl29 1 0.73772300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.26227700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.26227700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.73772300 1.0
Cl Cl33 1 0.26227700 0.50000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.23772300 0.00000000 1.0
Cl Cl35 1 0.73772300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.76227700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.76227700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.23772300 1.0
Cl Cl39 1 0.26227700 0.00000000 0.00000000 1.0
| [
[
6.384577448281961,
4.514578501876977,
11.058413509745854
],
[
2.1281924827606513,
1.50485950062566,
3.6861378365819495
],
[
0,
0,
0
],
[
4.256384965521306,
3.0097190012513186,
7.372275673163902
],
[
3.2445441992149306,
4.440677861520251,
... | [
[
6.38457779142872,
0,
3.6861383603695224
],
[
2.1281921396138945,
6.019438002502635,
3.6861377452192636
],
[
0,
0,
7.372275240739019
]
] | [
19,
19,
63,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.011156 | 0 | 0.012619 | 225 | 225 | [
"Cl",
"Cu",
"Eu",
"K"
] |
mp-29008 | mp-29008 | Li6MgBr8 | # generated using pymatgen
data_Li6MgBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82370944
_cell_length_b 7.82370944
_cell_length_c 7.82370944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6MgBr8
_chemical_formula_sum 'Li6 Mg1 Br8'
_cell_volume 338.62821523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Li Li4 1 0.00000000 0.00000000 0.50000000 1
Li Li5 1 0.50000000 0.50000000 0.00000000 1
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.25000000 0.25000000 0.25000000 1
Br Br8 1 0.75000000 0.75000000 0.75000000 1
Br Br9 1 0.24287300 0.75712700 0.24287300 1
Br Br10 1 0.24287300 0.75712700 0.75712700 1
Br Br11 1 0.75712700 0.24287300 0.24287300 1
Br Br12 1 0.75712700 0.75712700 0.24287300 1
Br Br13 1 0.24287300 0.24287300 0.75712700 1
Br Br14 1 0.75712700 0.24287300 0.75712700 1
| # generated using pymatgen
data_Li6MgBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06439600
_cell_length_b 11.06439600
_cell_length_c 11.06439600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6MgBr8
_chemical_formula_sum 'Li24 Mg4 Br32'
_cell_volume 1354.51286023
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Li Li1 1 0.75000000 0.00000000 0.75000000 1.0
Li Li2 1 0.75000000 0.00000000 0.25000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.00000000 0.25000000 0.25000000 1.0
Li Li5 1 0.00000000 0.25000000 0.75000000 1.0
Li Li6 1 0.75000000 0.25000000 0.50000000 1.0
Li Li7 1 0.75000000 0.50000000 0.25000000 1.0
Li Li8 1 0.75000000 0.50000000 0.75000000 1.0
Li Li9 1 0.75000000 0.75000000 0.50000000 1.0
Li Li10 1 0.00000000 0.75000000 0.75000000 1.0
Li Li11 1 0.00000000 0.75000000 0.25000000 1.0
Li Li12 1 0.25000000 0.75000000 0.50000000 1.0
Li Li13 1 0.25000000 0.00000000 0.25000000 1.0
Li Li14 1 0.25000000 0.00000000 0.75000000 1.0
Li Li15 1 0.25000000 0.25000000 0.50000000 1.0
Li Li16 1 0.50000000 0.25000000 0.75000000 1.0
Li Li17 1 0.50000000 0.25000000 0.25000000 1.0
Li Li18 1 0.25000000 0.25000000 0.00000000 1.0
Li Li19 1 0.25000000 0.50000000 0.75000000 1.0
Li Li20 1 0.25000000 0.50000000 0.25000000 1.0
Li Li21 1 0.25000000 0.75000000 0.00000000 1.0
Li Li22 1 0.50000000 0.75000000 0.25000000 1.0
Li Li23 1 0.50000000 0.75000000 0.75000000 1.0
Mg Mg24 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg25 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg26 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg27 1 0.50000000 0.50000000 0.00000000 1.0
Br Br28 1 0.75000000 0.25000000 0.75000000 1.0
Br Br29 1 0.75000000 0.25000000 0.25000000 1.0
Br Br30 1 0.00000000 0.50000000 0.74287300 1.0
Br Br31 1 0.00000000 0.75712700 0.00000000 1.0
Br Br32 1 0.00000000 0.24287300 0.00000000 1.0
Br Br33 1 0.75712700 0.00000000 0.00000000 1.0
Br Br34 1 0.74287300 0.50000000 0.00000000 1.0
Br Br35 1 0.00000000 0.50000000 0.25712700 1.0
Br Br36 1 0.75000000 0.75000000 0.25000000 1.0
Br Br37 1 0.75000000 0.75000000 0.75000000 1.0
Br Br38 1 0.00000000 0.00000000 0.24287300 1.0
Br Br39 1 0.00000000 0.25712700 0.50000000 1.0
Br Br40 1 0.00000000 0.74287300 0.50000000 1.0
Br Br41 1 0.75712700 0.50000000 0.50000000 1.0
Br Br42 1 0.74287300 0.00000000 0.50000000 1.0
Br Br43 1 0.00000000 0.00000000 0.75712700 1.0
Br Br44 1 0.25000000 0.25000000 0.25000000 1.0
Br Br45 1 0.25000000 0.25000000 0.75000000 1.0
Br Br46 1 0.50000000 0.50000000 0.24287300 1.0
Br Br47 1 0.50000000 0.75712700 0.50000000 1.0
Br Br48 1 0.50000000 0.24287300 0.50000000 1.0
Br Br49 1 0.25712700 0.00000000 0.50000000 1.0
Br Br50 1 0.24287300 0.50000000 0.50000000 1.0
Br Br51 1 0.50000000 0.50000000 0.75712700 1.0
Br Br52 1 0.25000000 0.75000000 0.75000000 1.0
Br Br53 1 0.25000000 0.75000000 0.25000000 1.0
Br Br54 1 0.50000000 0.00000000 0.74287300 1.0
Br Br55 1 0.50000000 0.25712700 0.00000000 1.0
Br Br56 1 0.50000000 0.74287300 0.00000000 1.0
Br Br57 1 0.25712700 0.50000000 0.00000000 1.0
Br Br58 1 0.24287300 0.00000000 0.00000000 1.0
Br Br59 1 0.50000000 0.00000000 0.25712700 1.0
| [
[
3.3877655634340624,
2.611499464078801e-17,
1.9559273599999996
],
[
3.3877655634340624,
2.611499464078801e-17,
5.86778208
],
[
1.1292551878113541,
3.194016003965987,
1.9559273600000004
],
[
7.904786314679479,
3.194016003965987,
9.779636799999999
],
[
... | [
[
6.775531126868126,
0,
3.9118547199999996
],
[
2.2585103756227083,
6.388032007931974,
3.911854720000001
],
[
0,
0,
7.82370944
]
] | [
3,
3,
3,
3,
3,
3,
12,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.821587 | 4.8595 | 0.019888 | 225 | 225 | [
"Br",
"Li",
"Mg"
] |
mp-1079316 | mp-1079316 | Dy(GePt)2 | # generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17877300
_cell_length_b 4.17877300
_cell_length_c 10.69957000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GePt)2
_chemical_formula_sum 'Dy2 Ge4 Pt4'
_cell_volume 186.83742978
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.24233900 1
Dy Dy1 1 0.00000000 0.50000000 0.75766100 1
Ge Ge2 1 0.50000000 0.00000000 0.86203400 1
Ge Ge3 1 0.00000000 0.50000000 0.13796600 1
Ge Ge4 1 0.00000000 0.00000000 0.50000000 1
Ge Ge5 1 0.50000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.63485200 1
Pt Pt7 1 0.00000000 0.50000000 0.36514800 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17877300
_cell_length_b 4.17877300
_cell_length_c 10.69957000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GePt)2
_chemical_formula_sum 'Dy2 Ge4 Pt4'
_cell_volume 186.83742978
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.24233900 1.0
Dy Dy1 1 0.00000000 0.50000000 0.75766100 1.0
Ge Ge2 1 0.50000000 0.00000000 0.86203400 1.0
Ge Ge3 1 0.00000000 0.50000000 0.13796600 1.0
Ge Ge4 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge5 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.63485200 1.0
Pt Pt7 1 0.00000000 0.50000000 0.36514800 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.0893865,
0,
2.59292309423
],
[
-1.2793802447033456e-16,
2.0893865,
8.10664690577
],
[
2.0893865,
0,
9.22339312538
],
[
-1.2793802447033456e-16,
2.0893865,
1.4761768746200001
],
[
0,
0,
5.349785
],
[
2.0893865,
2.0893865,
... | [
[
4.178773,
0,
2.558760489406691e-16
],
[
-2.558760489406691e-16,
4.178773,
2.558760489406691e-16
],
[
0,
0,
10.69957
]
] | [
66,
66,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.861231 | 0 | 0.005129 | 129 | 129 | [
"Dy",
"Ge",
"Pt"
] |
mp-1071955 | mp-1071955 | AlPS4 | # generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60998586
_cell_length_b 6.60998586
_cell_length_c 6.60998586
_cell_angle_alpha 128.88390791
_cell_angle_beta 123.67801816
_cell_angle_gamma 79.49801102
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al1 P1 S4'
_cell_volume 180.84521315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.07267600 0.66397900 0.96246500 1
S S3 1 0.70151400 0.11021100 0.03753500 1
S S4 1 0.92732400 0.88978900 0.59130300 1
S S5 1 0.29848600 0.33602100 0.40869700 1
| # generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70343000
_cell_length_b 6.23917400
_cell_length_c 10.16421400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al2 P2 S8'
_cell_volume 361.69042652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.77688400 0.81441900 0.11290500 1.0
S S5 1 0.22311600 0.18558100 0.11290500 1.0
S S6 1 0.27688400 0.68558100 0.38709500 1.0
S S7 1 0.72311600 0.31441900 0.38709500 1.0
S S8 1 0.27688400 0.31441900 0.61290500 1.0
S S9 1 0.72311600 0.68558100 0.61290500 1.0
S S10 1 0.77688400 0.18558100 0.88709500 1.0
S S11 1 0.22311600 0.81441900 0.88709500 1.0
| [
[
2.572670902776247,
4.824641410734051e-17,
5.379683917438474
],
[
0,
0,
0
],
[
3.2724505601942835,
4.930872321366948,
-3.4273990243774137
],
[
1.3086276848872844,
1.58714360430177,
-0.21313020688614975
],
[
3.314059673078264,
0.386441067876668... | [
[
5.145341805552494,
0,
-2.4606038851230507
],
[
-1.408157213257141,
5.317313389243617,
-2.9445821105506367
],
[
0,
0,
6.609985859999999
]
] | [
13,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.924303 | 2.7826 | 0 | 23 | 23 | [
"Al",
"P",
"S"
] |
mp-755252 | mp-755252 | DyHO2 | # generated using pymatgen
data_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52983990
_cell_length_b 3.52983990
_cell_length_c 9.22438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999819
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHO2
_chemical_formula_sum 'Dy2 H2 O4'
_cell_volume 99.53550635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1
H H2 1 0.33333300 0.66666700 0.25000000 1
H H3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.11709400 1
O O5 1 0.33333300 0.66666700 0.38290600 1
O O6 1 0.66666700 0.33333300 0.88290600 1
O O7 1 0.66666700 0.33333300 0.61709400 1
| # generated using pymatgen
data_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52983990
_cell_length_b 3.52983990
_cell_length_c 9.22438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHO2
_chemical_formula_sum 'Dy2 H2 O4'
_cell_volume 99.53550434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
H H2 1 0.33333333 0.66666667 0.25000000 1.0
H H3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.11709400 1.0
O O5 1 0.33333333 0.66666667 0.38290600 1.0
O O6 1 0.66666667 0.33333333 0.88290600 1.0
O O7 1 0.66666667 0.33333333 0.61709400 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.612192
],
[
1.7649199982849275,
1.0189769989382023,
6.918288000000001
],
[
5.355034935272728e-16,
2.037953997876405,
2.3060960000000006
],
[
1.7649199982849275,
1.0189769989382023,
8.144263979904
],
[
1.764919... | [
[
3.529839996569854,
0,
9.99922290152006e-16
],
[
-1.7649199982849262,
3.056930996814607,
2.1614035675188066e-16
],
[
0,
0,
9.224384
]
] | [
66,
66,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.91334 | 4.1726 | 0.073322 | 194 | 194 | [
"Dy",
"H",
"O"
] |
mp-1185107 | mp-1185107 | KRb3 | # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89309924
_cell_length_b 7.89309924
_cell_length_c 7.89309924
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb3
_chemical_formula_sum 'K1 Rb3'
_cell_volume 347.71841595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Rb Rb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16252799
_cell_length_b 11.16252799
_cell_length_c 11.16252799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb3
_chemical_formula_sum 'K4 Rb12'
_cell_volume 1390.87366170
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
K K2 1 0.50000000 0.00000000 0.50000000 1.0
K K3 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb12 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb13 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb14 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
6.8356244564316455,
4.8335164067874254,
11.83964886
],
[
2.2785414854772155,
1.611172135595809,
3.946549620000001
],
[
4.55708297095443,
3.2223442711916177,
7.89309924
]
] | [
[
6.835624456431646,
0,
3.9465496199999994
],
[
2.2785414854772137,
6.444688542383234,
3.9465496200000008
],
[
0,
0,
7.89309924
]
] | [
19,
37,
37,
37
] | [
1,
1,
1
] | 0.017861 | 0 | 0.017861 | 225 | 225 | [
"K",
"Rb"
] |
mp-1029633 | mp-1029633 | CaSnN2 | # generated using pymatgen
data_CaSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69174700
_cell_length_b 6.19344600
_cell_length_c 7.70403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnN2
_chemical_formula_sum 'Ca4 Sn4 N8'
_cell_volume 271.57896788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98009700 0.58486500 0.87712600 1
Ca Ca1 1 0.48009700 0.41513500 0.12287400 1
Ca Ca2 1 0.48009700 0.91513500 0.37712600 1
Ca Ca3 1 0.98009700 0.08486500 0.62287400 1
Sn Sn4 1 0.99461500 0.56994800 0.37293500 1
Sn Sn5 1 0.49461500 0.43005200 0.62706500 1
Sn Sn6 1 0.49461500 0.93005200 0.87293500 1
Sn Sn7 1 0.99461500 0.06994800 0.12706500 1
N N8 1 0.36142600 0.55073100 0.39552400 1
N N9 1 0.86142600 0.44926900 0.60447600 1
N N10 1 0.86142600 0.94926900 0.89552400 1
N N11 1 0.36142600 0.05073100 0.10447600 1
N N12 1 0.40486200 0.60048000 0.85440300 1
N N13 1 0.90486200 0.39952000 0.14559700 1
N N14 1 0.90486200 0.89952000 0.35440300 1
N N15 1 0.40486200 0.10048000 0.64559700 1
| # generated using pymatgen
data_CaSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69174700
_cell_length_b 6.19344600
_cell_length_c 7.70403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnN2
_chemical_formula_sum 'Ca4 Sn4 N8'
_cell_volume 271.57896788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98009700 0.58486500 0.87712600 1.0
Ca Ca1 1 0.48009700 0.41513500 0.12287400 1.0
Ca Ca2 1 0.48009700 0.91513500 0.37712600 1.0
Ca Ca3 1 0.98009700 0.08486500 0.62287400 1.0
Sn Sn4 1 0.99461500 0.56994800 0.37293500 1.0
Sn Sn5 1 0.49461500 0.43005200 0.62706500 1.0
Sn Sn6 1 0.49461500 0.93005200 0.87293500 1.0
Sn Sn7 1 0.99461500 0.06994800 0.12706500 1.0
N N8 1 0.36142600 0.55073100 0.39552400 1.0
N N9 1 0.86142600 0.44926900 0.60447600 1.0
N N10 1 0.86142600 0.94926900 0.89552400 1.0
N N11 1 0.36142600 0.05073100 0.10447600 1.0
N N12 1 0.40486200 0.60048000 0.85440300 1.0
N N13 1 0.90486200 0.39952000 0.14559700 1.0
N N14 1 0.90486200 0.89952000 0.35440300 1.0
N N15 1 0.40486200 0.10048000 0.64559700 1.0
| [
[
5.578464159459,
3.6223297947899997,
6.757408526284
],
[
2.732590659459,
2.5711162052099996,
0.9466254737160003
],
[
2.7325906594589995,
5.66783920521,
2.9053915262840007
],
[
5.578464159459,
0.5256067947899999,
4.798642473716001
],
[
5.6610969424... | [
[
5.691747,
0,
3.485189872553275e-16
],
[
-3.792391909795989e-16,
6.193446,
3.792391909795989e-16
],
[
0,
0,
7.704034
]
] | [
20,
20,
20,
20,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.61347 | 1.3772 | 0 | 33 | 33 | [
"Ca",
"Sn",
"N"
] |
mp-10955 | mp-10955 | Sn(HgSe2)2 | # generated using pymatgen
data_Sn(HgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32020626
_cell_length_b 7.32020626
_cell_length_c 7.32020626
_cell_angle_alpha 132.15650533
_cell_angle_beta 132.15650533
_cell_angle_gamma 69.98195578
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(HgSe2)2
_chemical_formula_sum 'Sn1 Hg2 Se4'
_cell_volume 211.34870203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.25000000 0.75000000 0.50000000 1
Hg Hg1 1 0.50000000 0.50000000 0.00000000 1
Hg Hg2 1 0.75000000 0.25000000 0.50000000 1
Se Se3 1 0.11508600 0.09423400 0.43996800 1
Se Se4 1 0.32488200 0.88491400 0.97914800 1
Se Se5 1 0.90576600 0.34573400 0.02085200 1
Se Se6 1 0.65426600 0.67511800 0.56003200 1
| # generated using pymatgen
data_Sn(HgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93652000
_cell_length_b 5.93652000
_cell_length_c 11.99404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(HgSe2)2
_chemical_formula_sum 'Sn2 Hg4 Se8'
_cell_volume 422.69740370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn1 1 0.00000000 0.50000000 0.75000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.00000000 0.50000000 0.25000000 1.0
Hg Hg4 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg5 1 0.50000000 0.00000000 0.75000000 1.0
Se Se6 1 0.70955800 0.73041000 0.38467600 1.0
Se Se7 1 0.76959000 0.20955800 0.11532400 1.0
Se Se8 1 0.23041000 0.79044200 0.11532400 1.0
Se Se9 1 0.29044200 0.26959000 0.38467600 1.0
Se Se10 1 0.20955800 0.23041000 0.88467600 1.0
Se Se11 1 0.26959000 0.70955800 0.61532400 1.0
Se Se12 1 0.73041000 0.29044200 0.61532400 1.0
Se Se13 1 0.79044200 0.76959000 0.88467600 1.0
| [
[
0.5557832606504003,
3.9903577371605587,
1.2529121000989467
],
[
2.179380040407495,
2.6602384914403725,
-2.407191029983297
],
[
3.8029768201645893,
1.330119245720186,
1.2529120999344583
],
[
-0.09637747807168644,
3.5919497797284827,
3.729643345978717
],... | [
[
5.426573599921684,
0,
-2.4071910301477857
],
[
-1.0678135191066944,
5.320476982880745,
-2.4071910298188084
],
[
0,
0,
7.32020626
]
] | [
50,
80,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.533648 | 0.4817 | 0 | 82 | 82 | [
"Sn",
"Hg",
"Se"
] |
mp-352 | mp-352 | HfO2 | # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19514800
_cell_length_b 5.14231900
_cell_length_c 5.32603846
_cell_angle_alpha 80.32547070
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfO2
_chemical_formula_sum 'Hf4 O8'
_cell_volume 140.26214593
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54268100 0.72404100 0.70789100 1
Hf Hf1 1 0.04268100 0.27595900 0.79210900 1
Hf Hf2 1 0.45731900 0.27595900 0.29210900 1
Hf Hf3 1 0.95731900 0.72404100 0.20789100 1
O O4 1 0.25739700 0.55111300 0.97770800 1
O O5 1 0.75739700 0.44888700 0.52229200 1
O O6 1 0.74260300 0.44888700 0.02229200 1
O O7 1 0.24260300 0.55111300 0.47770800 1
O O8 1 0.66987800 0.93215100 0.34709400 1
O O9 1 0.16987800 0.06784900 0.15290600 1
O O10 1 0.33012200 0.06784900 0.65290600 1
O O11 1 0.83012200 0.93215100 0.84709400 1
| # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14231900
_cell_length_b 5.19514800
_cell_length_c 5.32603846
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.67452930
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfO2
_chemical_formula_sum 'Hf4 O8'
_cell_volume 140.26214584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72404100 0.45731900 0.29210900 1.0
Hf Hf1 1 0.27595900 0.95731900 0.20789100 1.0
Hf Hf2 1 0.27595900 0.54268100 0.70789100 1.0
Hf Hf3 1 0.72404100 0.04268100 0.79210900 1.0
O O4 1 0.55111300 0.74260300 0.02229200 1.0
O O5 1 0.44888700 0.24260300 0.47770800 1.0
O O6 1 0.44888700 0.25739700 0.97770800 1.0
O O7 1 0.55111300 0.75739700 0.52229200 1.0
O O8 1 0.93215100 0.33012200 0.65290600 1.0
O O9 1 0.06784900 0.83012200 0.84709400 1.0
O O10 1 0.06784900 0.66987800 0.34709400 1.0
O O11 1 0.93215100 0.16987800 0.15290600 1.0
| [
[
3.670298749866253,
2.8193081117879997,
0.9300872817871179
],
[
1.3988875943687464,
0.22173411178799995,
0.8687592194240124
],
[
1.3988875943687462,
2.3758398882119995,
3.5317784494240128
],
[
3.6702987498662525,
4.973413888212,
3.5931065117871177
],
... | [
[
5.069186344234999,
0,
-0.8641727287888706
],
[
-3.181110684648387e-16,
5.195148,
3.181110684648387e-16
],
[
0,
0,
5.32603846
]
] | [
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.019811 | 4.0684 | 0 | 14 | 14 | [
"Hf",
"O"
] |
mp-20264 | mp-20264 | Tb(FeGe)2 | # generated using pymatgen
data_Tb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03775159
_cell_length_b 6.03775159
_cell_length_c 6.03775159
_cell_angle_alpha 141.78124802
_cell_angle_beta 141.78124802
_cell_angle_gamma 55.15844931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(FeGe)2
_chemical_formula_sum 'Tb1 Fe2 Ge2'
_cell_volume 83.63459663
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61814100 0.61814100 0.00000000 1
Ge Ge4 1 0.38185900 0.38185900 0.00000000 1
| # generated using pymatgen
data_Tb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95318800
_cell_length_b 3.95318800
_cell_length_c 10.70338200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(FeGe)2
_chemical_formula_sum 'Tb2 Fe4 Ge4'
_cell_volume 167.26919337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88185900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61814100 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38185900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11814100 1.0
| [
[
0,
0,
0
],
[
2.6894162158169648,
0.9270849972794475,
1.7247106456173862
],
[
0.5975507053188005,
2.7812549918383422,
1.7247106459932344
],
[
2.031809019597783,
2.2922769892132595,
-0.17334105778832873
],
[
1.255157901537982,
1.416062999904529... | [
[
3.735348971066046,
0,
-1.2941651495705377
],
[
-0.44838204993028125,
3.708339989117789,
-1.2941651488188415
],
[
0,
0,
6.03775159
]
] | [
65,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.452708 | 0 | 0 | 139 | 139 | [
"Fe",
"Ge",
"Tb"
] |
mp-9368 | mp-9368 | RbTmS2 | # generated using pymatgen
data_RbTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01420430
_cell_length_b 8.01420430
_cell_length_c 8.01420444
_cell_angle_alpha 29.10209955
_cell_angle_beta 29.10209955
_cell_angle_gamma 29.10210232
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTmS2
_chemical_formula_sum 'Rb1 Tm1 S2'
_cell_volume 107.71273518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77011200 0.77011200 0.77011200 1
S S3 1 0.22988800 0.22988800 0.22988800 1
| # generated using pymatgen
data_RbTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02701783
_cell_length_b 4.02701783
_cell_length_c 23.00862067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTmS2
_chemical_formula_sum 'Rb3 Tm3 S6'
_cell_volume 323.13821482
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Tm Tm3 1 0.33333333 0.66666667 0.16666667 1.0
Tm Tm4 1 1.00000000 1.00000000 0.50000000 1.0
Tm Tm5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.66666667 0.33333333 0.10344533 1.0
S S7 1 0.00000000 0.00000000 0.22988800 1.0
S S8 1 0.33333333 0.66666667 0.43677867 1.0
S S9 1 0.66666667 0.33333333 0.56322133 1.0
S S10 1 0.00000000 0.00000000 0.77011200 1.0
S S11 1 0.33333333 0.66666667 0.89655467 1.0
| [
[
0,
0,
0
],
[
2.857730481358656,
1.7240576189214372,
5.018860381193302
],
[
4.401545072920155,
2.655434922045652,
7.085442492973953
],
[
1.3139158897971577,
0.7926803157972229,
2.952278269412651
]
] | [
[
3.897847697712766,
0,
1.0117581611933018
],
[
1.8176132650045467,
3.4481152378428743,
1.0117581611933018
],
[
0,
0,
8.01420444
]
] | [
37,
69,
16,
16
] | [
1,
1,
1
] | -2.094621 | 2.4001 | 0 | 166 | 166 | [
"Rb",
"S",
"Tm"
] |
mp-22066 | mp-22066 | Dy(CuGe)2 | # generated using pymatgen
data_Dy(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90756653
_cell_length_b 5.90756653
_cell_length_c 5.90756653
_cell_angle_alpha 139.91493706
_cell_angle_beta 139.91493706
_cell_angle_gamma 57.98247730
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuGe)2
_chemical_formula_sum 'Dy1 Cu2 Ge2'
_cell_volume 84.72561396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61903800 0.61903800 0.00000000 1
Ge Ge4 1 0.38096200 0.38096200 0.00000000 1
| # generated using pymatgen
data_Dy(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04925400
_cell_length_b 4.04925400
_cell_length_c 10.33462400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuGe)2
_chemical_formula_sum 'Dy2 Cu4 Ge4'
_cell_volume 169.45122806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88096200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61903800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38096200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11903800 1.0
| [
[
0,
0,
0
],
[
2.726452044101702,
0.9425464222708255,
1.5660326671652027
],
[
0.571306121192902,
2.8276392668124766,
1.5660326673130667
],
[
2.041437619127641,
2.333888208598749,
-0.3116908998771022
],
[
1.256320546166963,
1.436297480484553,
... | [
[
3.8040250055561025,
0,
-1.3877505979087297
],
[
-0.506266840261498,
3.770185689083302,
-1.387750597613003
],
[
0,
0,
5.907566530000001
]
] | [
66,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.499035 | 0 | 0 | 139 | 139 | [
"Cu",
"Dy",
"Ge"
] |
mp-1228197 | mp-1228197 | Ba3In2WO9 | # generated using pymatgen
data_Ba3In2WO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97395320
_cell_length_b 5.97395320
_cell_length_c 7.33228000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2WO9
_chemical_formula_sum 'Ba3 In2 W1 O9'
_cell_volume 226.61744748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.66666700 0.33333300 0.81145200 1
Ba Ba2 1 0.33333300 0.66666700 0.18854800 1
In In3 1 0.66666700 0.33333300 0.33316000 1
In In4 1 0.33333300 0.66666700 0.66684000 1
W W5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.68801900 0.84400900 0.84730100 1
O O7 1 0.31198100 0.15599100 0.15269900 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
O O10 1 0.15599100 0.31198100 0.84730100 1
O O11 1 0.84400900 0.68801900 0.15269900 1
O O12 1 0.50000000 0.50000000 0.50000000 1
O O13 1 0.15599100 0.84400900 0.84730100 1
O O14 1 0.84400900 0.15599100 0.15269900 1
| # generated using pymatgen
data_Ba3In2WO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97395320
_cell_length_b 5.97395320
_cell_length_c 7.33228000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2WO9
_chemical_formula_sum 'Ba3 In2 W1 O9'
_cell_volume 226.61742730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.81145200 1.0
Ba Ba2 1 0.33333333 0.66666667 0.18854800 1.0
In In3 1 0.66666667 0.33333333 0.33316000 1.0
In In4 1 0.33333333 0.66666667 0.66684000 1.0
W W5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.68801900 0.84400950 0.84730100 1.0
O O7 1 0.31198100 0.15599050 0.15269900 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.15599050 0.31198100 0.84730100 1.0
O O11 1 0.84400950 0.68801900 0.15269900 1.0
O O12 1 0.50000000 0.50000000 0.50000000 1.0
O O13 1 0.15599050 0.84400950 0.84730100 1.0
O O14 1 0.84400950 0.15599050 0.15269900 1.0
| [
[
0,
0,
3.66614
],
[
2.256971535606665e-15,
3.449063334007566,
1.3824867294400012
],
[
2.9869770004639533,
1.7245316670037831,
5.949793270560002
],
[
2.256971535606665e-15,
3.449063334007566,
4.889457595200001
],
[
2.9869770004639533,
1.7245316... | [
[
5.973954000927907,
0,
1.6922834382508415e-15
],
[
-2.9869770004639515,
5.173595001011349,
3.6579913323180443e-16
],
[
0,
0,
7.33228
]
] | [
56,
56,
56,
49,
49,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.601754 | 2.7113 | 0.008464 | 164 | 164 | [
"Ba",
"In",
"O",
"W"
] |
mp-30758 | mp-30758 | Li2MgPb | # generated using pymatgen
data_Li2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83021814
_cell_length_b 4.83021814
_cell_length_c 4.83021814
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgPb
_chemical_formula_sum 'Li2 Mg1 Pb1'
_cell_volume 79.68658868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83096000
_cell_length_b 6.83096000
_cell_length_c 6.83096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgPb
_chemical_formula_sum 'Li8 Mg4 Pb4'
_cell_volume 318.74635511
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.3943638716868083,
0.9859641491112693,
2.4151090700000015
],
[
4.183091615060421,
2.95789244733381,
7.245327210000001
],
[
0,
0,
0
],
[
2.7887277433736153,
1.9719282982225395,
4.830218140000001
]
] | [
[
4.1830916150604205,
0,
2.4151090700000006
],
[
1.394363871686807,
3.9438565964450807,
2.4151090700000006
],
[
0,
0,
4.83021814
]
] | [
3,
3,
12,
82
] | [
1,
1,
1
] | -0.255921 | 0 | 0.007724 | 225 | 225 | [
"Li",
"Mg",
"Pb"
] |
mp-23556 | mp-23556 | Rb3Mn2Cl7 | # generated using pymatgen
data_Rb3Mn2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.70841658
_cell_length_b 13.70841658
_cell_length_c 13.70841658
_cell_angle_alpha 158.55993273
_cell_angle_beta 158.55993273
_cell_angle_gamma 30.50319517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Mn2Cl7
_chemical_formula_sum 'Rb3 Mn2 Cl7'
_cell_volume 343.97238131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18308500 0.18308500 0.00000000 1
Rb Rb1 1 0.81691500 0.81691500 0.00000000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.40161600 0.40161600 0.00000000 1
Mn Mn4 1 0.59838400 0.59838400 0.00000000 1
Cl Cl5 1 0.40403700 0.90403700 0.50000000 1
Cl Cl6 1 0.90403700 0.40403700 0.50000000 1
Cl Cl7 1 0.59596300 0.09596300 0.50000000 1
Cl Cl8 1 0.09596300 0.59596300 0.50000000 1
Cl Cl9 1 0.69278700 0.69278700 0.00000000 1
Cl Cl10 1 0.50000000 0.50000000 0.00000000 1
Cl Cl11 1 0.30721300 0.30721300 0.00000000 1
| # generated using pymatgen
data_Rb3Mn2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09981000
_cell_length_b 5.09981000
_cell_length_c 26.45121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Mn2Cl7
_chemical_formula_sum 'Rb6 Mn4 Cl14'
_cell_volume 687.94476293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81691500 1.0
Rb Rb1 1 0.50000000 0.50000000 0.68308500 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.31691500 1.0
Rb Rb4 1 0.00000000 0.00000000 0.18308500 1.0
Rb Rb5 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.59838400 1.0
Mn Mn7 1 0.50000000 0.50000000 0.90161600 1.0
Mn Mn8 1 0.50000000 0.50000000 0.09838400 1.0
Mn Mn9 1 0.00000000 0.00000000 0.40161600 1.0
Cl Cl10 1 0.00000000 0.50000000 0.59596300 1.0
Cl Cl11 1 0.50000000 0.00000000 0.59596300 1.0
Cl Cl12 1 0.50000000 0.00000000 0.90403700 1.0
Cl Cl13 1 0.00000000 0.50000000 0.90403700 1.0
Cl Cl14 1 0.50000000 0.50000000 0.80721300 1.0
Cl Cl15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.00000000 0.69278700 1.0
Cl Cl17 1 0.50000000 0.00000000 0.09596300 1.0
Cl Cl18 1 0.00000000 0.50000000 0.09596300 1.0
Cl Cl19 1 0.00000000 0.50000000 0.40403700 1.0
Cl Cl20 1 0.50000000 0.00000000 0.40403700 1.0
Cl Cl21 1 0.00000000 0.00000000 0.30721300 1.0
Cl Cl22 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl23 1 0.50000000 0.50000000 0.19278700 1.0
| [
[
0.8845240370264447,
0.9168142447201912,
4.672255972263739
],
[
3.9466966365756777,
4.090773732012974,
7.138927481948454
],
[
0,
0,
0
],
[
1.94029552204939,
2.0111274528636662,
10.249079687340164
],
[
2.8909251515527323,
2.996460523869499,
... | [
[
5.010807186599722,
0,
-0.9486165626550671
],
[
-0.17958651299759945,
5.007587976733164,
-0.9486165631327407
],
[
0,
0,
13.70841658
]
] | [
37,
37,
37,
25,
25,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.898134 | 0 | 0.001617 | 139 | 139 | [
"Cl",
"Mn",
"Rb"
] |
mp-978083 | mp-978083 | Pr2ZnAg | # generated using pymatgen
data_Pr2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31872710
_cell_length_b 5.31872710
_cell_length_c 5.31872710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnAg
_chemical_formula_sum 'Pr2 Zn1 Ag1'
_cell_volume 106.39179225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52181600
_cell_length_b 7.52181600
_cell_length_c 7.52181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnAg
_chemical_formula_sum 'Pr8 Zn4 Ag4'
_cell_volume 425.56716888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.606152784396737,
3.257041869028231,
7.978090650000002
],
[
1.535384261465579,
1.08568062300941,
2.6593635500000006
],
[
0,
0,
0
],
[
3.070768522931158,
2.171361246018821,
5.318727100000001
]
] | [
[
4.606152784396737,
0,
2.659363550000001
],
[
1.535384261465579,
4.34272249203764,
2.6593635500000006
],
[
0,
0,
5.3187271
]
] | [
59,
59,
30,
47
] | [
1,
1,
1
] | -0.269962 | 0 | 0.005291 | 225 | 225 | [
"Pr",
"Zn",
"Ag"
] |
mp-1227359 | mp-1227359 | Be4AlCr | # generated using pymatgen
data_Be4AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33169860
_cell_length_b 4.33088700
_cell_length_c 7.00148901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00506982
_cell_angle_gamma 60.00619012
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlCr
_chemical_formula_sum 'Be8 Al2 Cr2'
_cell_volume 113.75833068
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.50000000 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Be Be2 1 0.83149300 0.33704800 0.75849400 1
Be Be3 1 0.33706000 0.83147000 0.75850800 1
Be Be4 1 0.83149300 0.83145900 0.75849400 1
Be Be5 1 0.16850700 0.66295200 0.24150600 1
Be Be6 1 0.66294000 0.16853000 0.24149200 1
Be Be7 1 0.16850700 0.16854100 0.24150600 1
Al Al8 1 0.33332000 0.33334000 0.57607600 1
Al Al9 1 0.66668000 0.66666000 0.42392400 1
Cr Cr10 1 0.66641100 0.66679500 0.05229000 1
Cr Cr11 1 0.33358900 0.33320500 0.94771000 1
| # generated using pymatgen
data_Be4AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33129255
_cell_length_b 4.33129255
_cell_length_c 7.00148901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlCr
_chemical_formula_sum 'Be8 Al2 Cr2'
_cell_volume 113.75122445
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
Be Be2 1 0.83147600 0.16852400 0.75849400 1.0
Be Be3 1 0.33704800 0.16852400 0.75849400 1.0
Be Be4 1 0.83147600 0.66295200 0.75849400 1.0
Be Be5 1 0.16852400 0.83147600 0.24150600 1.0
Be Be6 1 0.66295200 0.83147600 0.24150600 1.0
Be Be7 1 0.16852400 0.33704800 0.24150600 1.0
Al Al8 1 0.33333333 0.66666667 0.57607600 1.0
Al Al9 1 0.66666667 0.33333333 0.42392400 1.0
Cr Cr10 1 0.66666667 0.33333333 0.05229000 1.0
Cr Cr11 1 0.33333333 0.66666667 0.94771000 1.0
| [
[
0,
0,
3.500744505
],
[
0,
0,
0
],
[
3.236062670180029,
0.632170015570629,
1.6908370177044536
],
[
2.1654438300852763,
2.487082377126131,
1.6905494853503684
],
[
1.0948244976230286,
0.6321700155706282,
1.6908370177044534
],
[
-1.07... | [
[
4.330887,
0,
2.6519034510094413e-16
],
[
-2.165443002088761,
3.7515949816365444,
-0.00038329057313206893
],
[
0,
0,
7.00148901
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
13,
13,
24,
24
] | [
1,
1,
1
] | -0.119684 | 0 | 0 | 164 | 164 | [
"Al",
"Be",
"Cr"
] |
mp-1225119 | mp-1225119 | GaFeGe | # generated using pymatgen
data_GaFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09241026
_cell_length_b 8.37987475
_cell_length_c 5.03489844
_cell_angle_alpha 81.20613032
_cell_angle_beta 65.61613953
_cell_angle_gamma 33.17773015
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeGe
_chemical_formula_sum 'Ga4 Fe4 Ge4'
_cell_volume 176.34557031
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.08532600 0.08532600 0.91467400 1
Ga Ga1 1 0.91467400 0.91467400 0.08532600 1
Ga Ga2 1 0.16467400 0.16467400 0.33532600 1
Ga Ga3 1 0.33532600 0.33532600 0.16467400 1
Fe Fe4 1 0.37176400 0.37176400 0.62823600 1
Fe Fe5 1 0.62823600 0.62823600 0.37176400 1
Fe Fe6 1 0.87823600 0.87823600 0.62176400 1
Fe Fe7 1 0.62176400 0.62176400 0.87823600 1
Ge Ge8 1 0.33770500 0.66229500 0.33770500 1
Ge Ge9 1 0.66229500 0.33770500 0.66229500 1
Ge Ge10 1 0.91229500 0.58770500 0.91229500 1
Ge Ge11 1 0.58770500 0.91229500 0.58770500 1
| # generated using pymatgen
data_GaFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07948400
_cell_length_b 8.69480601
_cell_length_c 15.97147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeGe
_chemical_formula_sum 'Ga16 Fe16 Ge16'
_cell_volume 705.38228197
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.08532600 1.0
Ga Ga1 1 0.50000000 0.00000000 0.41467400 1.0
Ga Ga2 1 0.25000000 0.25000000 0.16467400 1.0
Ga Ga3 1 0.25000000 0.25000000 0.33532600 1.0
Ga Ga4 1 0.00000000 0.50000000 0.58532600 1.0
Ga Ga5 1 0.50000000 0.50000000 0.91467400 1.0
Ga Ga6 1 0.25000000 0.75000000 0.66467400 1.0
Ga Ga7 1 0.25000000 0.75000000 0.83532600 1.0
Ga Ga8 1 0.50000000 0.00000000 0.58532600 1.0
Ga Ga9 1 0.00000000 0.00000000 0.91467400 1.0
Ga Ga10 1 0.75000000 0.25000000 0.66467400 1.0
Ga Ga11 1 0.75000000 0.25000000 0.83532600 1.0
Ga Ga12 1 0.50000000 0.50000000 0.08532600 1.0
Ga Ga13 1 0.00000000 0.50000000 0.41467400 1.0
Ga Ga14 1 0.75000000 0.75000000 0.16467400 1.0
Ga Ga15 1 0.75000000 0.75000000 0.33532600 1.0
Fe Fe16 1 0.00000000 0.00000000 0.37176400 1.0
Fe Fe17 1 0.50000000 0.00000000 0.12823600 1.0
Fe Fe18 1 0.25000000 0.75000000 0.37823600 1.0
Fe Fe19 1 0.25000000 0.75000000 0.12176400 1.0
Fe Fe20 1 0.00000000 0.50000000 0.87176400 1.0
Fe Fe21 1 0.50000000 0.50000000 0.62823600 1.0
Fe Fe22 1 0.25000000 0.25000000 0.87823600 1.0
Fe Fe23 1 0.25000000 0.25000000 0.62176400 1.0
Fe Fe24 1 0.50000000 0.00000000 0.87176400 1.0
Fe Fe25 1 0.00000000 0.00000000 0.62823600 1.0
Fe Fe26 1 0.75000000 0.75000000 0.87823600 1.0
Fe Fe27 1 0.75000000 0.75000000 0.62176400 1.0
Fe Fe28 1 0.50000000 0.50000000 0.37176400 1.0
Fe Fe29 1 0.00000000 0.50000000 0.12823600 1.0
Fe Fe30 1 0.75000000 0.25000000 0.37823600 1.0
Fe Fe31 1 0.75000000 0.25000000 0.12176400 1.0
Ge Ge32 1 0.50000000 0.16229500 0.00000000 1.0
Ge Ge33 1 0.50000000 0.83770500 0.00000000 1.0
Ge Ge34 1 0.25000000 0.58770500 0.25000000 1.0
Ge Ge35 1 0.25000000 0.91229500 0.25000000 1.0
Ge Ge36 1 0.50000000 0.66229500 0.50000000 1.0
Ge Ge37 1 0.50000000 0.33770500 0.50000000 1.0
Ge Ge38 1 0.25000000 0.08770500 0.75000000 1.0
Ge Ge39 1 0.25000000 0.41229500 0.75000000 1.0
Ge Ge40 1 0.00000000 0.16229500 0.50000000 1.0
Ge Ge41 1 0.00000000 0.83770500 0.50000000 1.0
Ge Ge42 1 0.75000000 0.58770500 0.75000000 1.0
Ge Ge43 1 0.75000000 0.91229500 0.75000000 1.0
Ge Ge44 1 0.00000000 0.66229500 0.00000000 1.0
Ge Ge45 1 0.00000000 0.33770500 0.00000000 1.0
Ge Ge46 1 0.75000000 0.08770500 0.25000000 1.0
Ge Ge47 1 0.75000000 0.41229500 0.25000000 1.0
| [
[
0.2009048480160309,
0.3608720000646174,
1.298685435865319
],
[
2.153651184330859,
3.8684602089293327,
5.541717758317214
],
[
-0.9228437845553846,
2.811127156680845,
2.121516160080498
],
[
-0.5210340885233236,
3.5328711568100806,
4.7188870318111364
],
... | [
[
4.975711921599042,
0,
-0.7697357756178365
],
[
-2.6211558892521527,
4.2293322089939505,
-0.7697357801996332
],
[
0,
0,
8.37987475
]
] | [
31,
31,
31,
31,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.115929 | 0 | 0.04425 | 70 | 70 | [
"Fe",
"Ga",
"Ge"
] |
mp-867236 | mp-867236 | Tb2IrPd | # generated using pymatgen
data_Tb2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92246305
_cell_length_b 4.92246305
_cell_length_c 4.92246305
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2IrPd
_chemical_formula_sum 'Tb2 Ir1 Pd1'
_cell_volume 84.33976675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.25000000 0.25000000 1
Tb Tb1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96141401
_cell_length_b 6.96141401
_cell_length_c 6.96141401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2IrPd
_chemical_formula_sum 'Tb8 Ir4 Pd4'
_cell_volume 337.35906783
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.75000000 1.0
Tb Tb1 1 0.75000000 0.25000000 0.25000000 1.0
Tb Tb2 1 0.75000000 0.75000000 0.25000000 1.0
Tb Tb3 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb4 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb5 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb6 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.262978050490229,
3.014380687551049,
7.383694575000001
],
[
1.420992683496743,
1.0047935625170161,
2.461231525
],
[
2.841985366993487,
2.0095871250340323,
4.922463050000001
],
[
0,
0,
0
]
] | [
[
4.262978050490229,
0,
2.4612315250000005
],
[
1.4209926834967432,
4.019174250068066,
2.4612315250000005
],
[
0,
0,
4.92246305
]
] | [
65,
65,
77,
46
] | [
1,
1,
1
] | -0.887537 | 0 | 0 | 225 | 225 | [
"Ir",
"Pd",
"Tb"
] |
mp-569507 | mp-569507 | TbTlSe2 | # generated using pymatgen
data_TbTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15034167
_cell_length_b 8.15034167
_cell_length_c 8.15034220
_cell_angle_alpha 29.89146281
_cell_angle_beta 29.89146281
_cell_angle_gamma 29.89146247
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTlSe2
_chemical_formula_sum 'Tb1 Tl1 Se2'
_cell_volume 119.08810904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.73483600 0.73483600 0.73483600 1
Se Se3 1 0.26516400 0.26516400 0.26516400 1
| # generated using pymatgen
data_TbTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20401209
_cell_length_b 4.20401209
_cell_length_c 23.34162583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTlSe2
_chemical_formula_sum 'Tb3 Tl3 Se6'
_cell_volume 357.26432157
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl4 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.00000000 0.00000000 0.73483600 1.0
Se Se7 1 0.33333333 0.66666667 0.93183067 1.0
Se Se8 1 0.66666667 0.33333333 0.06816933 1.0
Se Se9 1 0.00000000 0.00000000 0.26516400 1.0
Se Se10 1 0.33333333 0.66666667 0.40150267 1.0
Se Se11 1 0.66666667 0.33333333 0.59849733 1.0
| [
[
0,
0,
0
],
[
2.9739898063409664,
1.7986423636398854,
5.159403309605656
],
[
4.370789546664741,
2.6434143198553577,
8.076997737317964
],
[
1.577190066017192,
0.953870407424413,
2.2418088818933475
]
] | [
[
4.061792577346554,
0,
1.0842322096056536
],
[
1.886187035335379,
3.5972847272797708,
1.0842322096056536
],
[
0,
0,
8.1503422
]
] | [
65,
81,
34,
34
] | [
1,
1,
1
] | -1.619395 | 1.4481 | 0 | 166 | 166 | [
"Se",
"Tb",
"Tl"
] |
mp-1028985 | mp-1028985 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45102807
_cell_length_b 3.45102807
_cell_length_c 39.39389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 406.30909484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.32876800 1
Te Te1 1 0.00000000 0.00000000 0.70484000 1
Te Te2 1 0.33333300 0.66666700 0.42263500 1
Te Te3 1 0.33333300 0.66666700 0.51664900 1
Te Te4 1 0.00000000 0.00000000 0.23473200 1
Te Te5 1 0.00000000 0.00000000 0.61028900 1
Mo Mo6 1 0.00000000 0.00000000 0.46966800 1
Mo Mo7 1 0.33333300 0.66666700 0.28174500 1
W W8 1 0.00000000 0.00000000 0.09393700 1
W W9 1 0.33333300 0.66666700 0.65759000 1
S S10 1 0.33333300 0.66666700 0.05601100 1
S S11 1 0.33333300 0.66666700 0.13188400 1
| # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45102807
_cell_length_b 3.45102807
_cell_length_c 39.39389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 406.30910006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.32876800 1.0
Te Te1 1 0.00000000 0.00000000 0.70484000 1.0
Te Te2 1 0.33333333 0.66666667 0.42263500 1.0
Te Te3 1 0.33333333 0.66666667 0.51664900 1.0
Te Te4 1 0.00000000 0.00000000 0.23473200 1.0
Te Te5 1 0.00000000 0.00000000 0.61028900 1.0
Mo Mo6 1 0.00000000 0.00000000 0.46966800 1.0
Mo Mo7 1 0.33333333 0.66666667 0.28174500 1.0
W W8 1 0.00000000 0.00000000 0.09393700 1.0
W W9 1 0.33333333 0.66666667 0.65759000 1.0
S S10 1 0.33333333 0.66666667 0.05601100 1.0
S S11 1 0.33333333 0.66666667 0.13188400 1.0
| [
[
0,
0,
26.442443599871996
],
[
0,
0,
11.627502343359998
],
[
1.7255139990080333,
0.9962259995243845,
22.744656764039995
],
[
1.7255139990080333,
0.9962259995243845,
19.041079025495993
],
[
0,
0,
30.146888004127998
],
[
0,
0,
... | [
[
3.451027998016066,
0,
9.775966679816128e-16
],
[
-1.725513999008033,
2.9886779985731535,
2.113145239846584e-16
],
[
0,
0,
39.393896
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.593661 | 0.5754 | 0.069988 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-23074 | mp-23074 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79749100
_cell_length_b 3.79749100
_cell_length_c 6.21707900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 89.65611015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.79068400 1
Bi Bi1 1 0.50000000 0.00000000 0.20931600 1
O O2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.50000000 0.00000000 0.64355300 1
F F5 1 0.00000000 0.50000000 0.35644700 1
| # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79749100
_cell_length_b 3.79749100
_cell_length_c 6.21707900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 89.65611015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.79068400 1.0
Bi Bi1 1 0.50000000 0.00000000 0.20931600 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.50000000 0.00000000 0.64355300 1.0
F F5 1 0.00000000 0.50000000 0.35644700 1.0
| [
[
-1.1626462994852204e-16,
1.8987455,
4.915744892036001
],
[
1.8987455,
0,
1.3013341079640002
],
[
0,
0,
0
],
[
1.8987454999999998,
1.8987455,
2.325292598970441e-16
],
[
1.8987455,
0,
4.001019841687
],
[
-1.1626462994852204e-16,
... | [
[
3.797491,
0,
2.325292598970441e-16
],
[
-2.325292598970441e-16,
3.797491,
2.325292598970441e-16
],
[
0,
0,
6.217079
]
] | [
83,
83,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.200452 | 3.1303 | 0.015504 | 129 | 129 | [
"Bi",
"F",
"O"
] |
mp-510369 | mp-510369 | Ce5Pb3O | # generated using pymatgen
data_Ce5Pb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41045137
_cell_length_b 9.41045137
_cell_length_c 9.41045137
_cell_angle_alpha 125.61990336
_cell_angle_beta 125.61990336
_cell_angle_gamma 80.51375760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Pb3O
_chemical_formula_sum 'Ce10 Pb6 O2'
_cell_volume 531.16437289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00221100 0.19316100 0.50000000 1
Ce Ce1 1 0.80683900 0.30683900 0.80905000 1
Ce Ce2 1 0.50221100 0.00221100 0.80905000 1
Ce Ce3 1 0.49778900 0.99778900 0.19095000 1
Ce Ce4 1 0.99778900 0.80683900 0.50000000 1
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1
Ce Ce6 1 0.19316100 0.69316100 0.19095000 1
Ce Ce7 1 0.69316100 0.50221100 0.50000000 1
Ce Ce8 1 0.30683900 0.49778900 0.50000000 1
Ce Ce9 1 0.00000000 0.00000000 0.00000000 1
Pb Pb10 1 0.85548900 0.35548900 0.21097800 1
Pb Pb11 1 0.14451100 0.64451100 0.78902200 1
Pb Pb12 1 0.35548900 0.14451100 0.50000000 1
Pb Pb13 1 0.75000000 0.75000000 0.00000000 1
Pb Pb14 1 0.64451100 0.85548900 0.50000000 1
Pb Pb15 1 0.25000000 0.25000000 0.00000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Ce5Pb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60008800
_cell_length_b 8.60008800
_cell_length_c 14.36326400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Pb3O
_chemical_formula_sum 'Ce20 Pb12 O4'
_cell_volume 1062.32874595
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65452500 0.84547500 0.15231400 1.0
Ce Ce1 1 0.65452500 0.15452500 0.34768600 1.0
Ce Ce2 1 0.15452500 0.65452500 0.15231400 1.0
Ce Ce3 1 0.34547500 0.84547500 0.34768600 1.0
Ce Ce4 1 0.84547500 0.65452500 0.34768600 1.0
Ce Ce5 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.84547500 0.34547500 0.15231400 1.0
Ce Ce7 1 0.34547500 0.15452500 0.15231400 1.0
Ce Ce8 1 0.15452500 0.34547500 0.34768600 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.15452500 0.34547500 0.65231400 1.0
Ce Ce11 1 0.15452500 0.65452500 0.84768600 1.0
Ce Ce12 1 0.65452500 0.15452500 0.65231400 1.0
Ce Ce13 1 0.84547500 0.34547500 0.84768600 1.0
Ce Ce14 1 0.34547500 0.15452500 0.84768600 1.0
Ce Ce15 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce16 1 0.34547500 0.84547500 0.65231400 1.0
Ce Ce17 1 0.84547500 0.65452500 0.65231400 1.0
Ce Ce18 1 0.65452500 0.84547500 0.84768600 1.0
Ce Ce19 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb20 1 0.85548900 0.35548900 0.50000000 1.0
Pb Pb21 1 0.14451100 0.64451100 0.50000000 1.0
Pb Pb22 1 0.35548900 0.14451100 0.50000000 1.0
Pb Pb23 1 0.50000000 0.50000000 0.25000000 1.0
Pb Pb24 1 0.64451100 0.85548900 0.50000000 1.0
Pb Pb25 1 0.00000000 0.00000000 0.25000000 1.0
Pb Pb26 1 0.35548900 0.85548900 0.00000000 1.0
Pb Pb27 1 0.64451100 0.14451100 0.00000000 1.0
Pb Pb28 1 0.85548900 0.64451100 0.00000000 1.0
Pb Pb29 1 0.00000000 0.00000000 0.75000000 1.0
Pb Pb30 1 0.14451100 0.35548900 0.00000000 1.0
Pb Pb31 1 0.50000000 0.50000000 0.75000000 1.0
O O32 1 0.50000000 0.00000000 0.25000000 1.0
O O33 1 0.00000000 0.50000000 0.25000000 1.0
O O34 1 0.00000000 0.50000000 0.75000000 1.0
O O35 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
-0.9969280670242185,
3.705594812748012,
4.561510130639241
],
[
4.157817104953621,
7.362247626230859,
-4.22505671705249
],
[
2.4424612840992994,
5.114531155230022,
1.8462467594785048
],
[
3.1885241172896785,
2.264030470755892,
-0.295302941022404
],
[
... | [
[
7.649741752882357,
0,
-3.929753775096028
],
[
-2.018756351493379,
7.378561625985915,
-3.9297537764478725
],
[
0,
0,
9.41045137
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
82,
82,
82,
82,
82,
82,
8,
8
] | [
1,
1,
1
] | -1.033122 | 0 | 0 | 140 | 140 | [
"Ce",
"O",
"Pb"
] |
mp-1112943 | mp-1112943 | Cs2AgSbBr6 | # generated using pymatgen
data_Cs2AgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04581875
_cell_length_b 8.04581875
_cell_length_c 8.04581875
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgSbBr6
_chemical_formula_sum 'Cs2 Ag1 Sb1 Br6'
_cell_volume 368.29492737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75155400 0.24844600 0.24844600 1
Br Br5 1 0.24844600 0.24844600 0.75155400 1
Br Br6 1 0.24844600 0.75155400 0.75155400 1
Br Br7 1 0.24844600 0.75155400 0.24844600 1
Br Br8 1 0.75155400 0.24844600 0.75155400 1
Br Br9 1 0.75155400 0.75155400 0.24844600 1
| # generated using pymatgen
data_Cs2AgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37850600
_cell_length_b 11.37850600
_cell_length_c 11.37850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgSbBr6
_chemical_formula_sum 'Cs8 Ag4 Sb4 Br24'
_cell_volume 1473.17970817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
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
Br Br16 1 0.00000000 0.24844600 0.00000000 1.0
Br Br17 1 0.74844600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75155400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74844600 1.0
Br Br20 1 0.00000000 0.50000000 0.25155400 1.0
Br Br21 1 0.75155400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74844600 0.50000000 1.0
Br Br23 1 0.74844600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25155400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24844600 1.0
Br Br26 1 0.00000000 0.00000000 0.75155400 1.0
Br Br27 1 0.75155400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24844600 0.50000000 1.0
Br Br29 1 0.24844600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75155400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24844600 1.0
Br Br32 1 0.50000000 0.50000000 0.75155400 1.0
Br Br33 1 0.25155400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74844600 0.00000000 1.0
Br Br35 1 0.24844600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25155400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74844600 1.0
Br Br38 1 0.50000000 0.00000000 0.25155400 1.0
Br Br39 1 0.25155400 0.50000000 0.00000000 1.0
| [
[
2.3226278105817193,
1.6423458750347977,
4.022909375000002
],
[
6.9678834317451575,
4.9270376251043935,
12.068728125000002
],
[
4.645255621163438,
3.2846917500695945,
8.04581875
],
[
0,
0,
0
],
[
3.476722988637292,
4.937246447063609,
6.021... | [
[
6.9678834317451575,
0,
4.022909375000001
],
[
2.3226278105817193,
6.569383500139191,
4.022909375000001
],
[
0,
0,
8.04581875
]
] | [
55,
55,
47,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.410376 | 1.2018 | 0.00738 | 225 | 225 | [
"Ag",
"Br",
"Cs",
"Sb"
] |
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