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-1207139 | mp-1207139 | KRb2InF6 | # generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56373652
_cell_length_b 6.56373652
_cell_length_c 6.56373652
_cell_angle_alpha 120.27323510
_cell_angle_beta 120.27323510
_cell_angle_gamma 89.52739086
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InF6
_chemical_formula_sum 'K1 Rb2 In1 F6'
_cell_volume 199.12467501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.75000000 0.25000000 0.50000000 1
Rb Rb2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.26315100 0.18592000 0.44907200 1
F F5 1 0.73684900 0.81408000 0.55092800 1
F F6 1 0.18592000 0.73684900 0.92276900 1
F F7 1 0.81408000 0.26315100 0.07723100 1
F F8 1 0.22571200 0.22571200 0.00000000 1
F F9 1 0.77428800 0.77428800 0.00000000 1
| # generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53661000
_cell_length_b 6.53661000
_cell_length_c 9.32073000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InF6
_chemical_formula_sum 'K2 Rb4 In2 F12'
_cell_volume 398.24935041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.00000000 0.75000000 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.23684850 0.68592050 0.50000000 1.0
F F9 1 0.26315150 0.81407950 0.00000000 1.0
F F10 1 0.81407950 0.73684850 0.00000000 1.0
F F11 1 0.18592050 0.26315150 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22571200 1.0
F F13 1 0.50000000 0.50000000 0.27428800 1.0
F F14 1 0.73684850 0.18592050 0.00000000 1.0
F F15 1 0.76315150 0.31407950 0.50000000 1.0
F F16 1 0.31407950 0.23684850 0.50000000 1.0
F F17 1 0.68592050 0.76315150 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.72571200 1.0
F F19 1 0.00000000 0.00000000 0.77428800 1.0
| [
[
1.899911212420846,
2.6758669344497736,
3.308938724187846
],
[
3.7842792305919404,
1.337933467224887,
0.02707046437516869
],
[
0.015543194249751813,
4.013800401674661,
0.027070464000525263
],
[
0,
0,
0
],
[
-0.02966085167382114,
4.356734156259... | [
[
5.668647248763034,
0,
-3.2547977954375087
],
[
-1.8688248239213423,
5.351733868899548,
-3.254797796186796
],
[
0,
0,
6.563736519999999
]
] | [
19,
37,
37,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.998435 | 5.556 | 0.007729 | 87 | 87 | [
"F",
"In",
"K",
"Rb"
] |
mp-1018743 | mp-1018743 | LaNi3Rh2 | # generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07733020
_cell_length_b 5.07733020
_cell_length_c 4.20455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi3Rh2
_chemical_formula_sum 'La1 Ni3 Rh2'
_cell_volume 93.86886758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
Rh Rh4 1 0.66666700 0.33333300 0.00000000 1
Rh Rh5 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07733020
_cell_length_b 5.07733020
_cell_length_c 4.20455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi3Rh2
_chemical_formula_sum 'La1 Ni3 Rh2'
_cell_volume 93.86886993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh5 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.102278000000001,
2.1985484091496934,
-1.269332447547002
],
[
2.102278000000001,
2.1985484091496934,
1.2693326524529975
],
[
2.102278,
2.6751311419918012e-17,
2.5386651
],
[
4.204556000000001,
1.465698939433129,
2.5386651683... | [
[
4.204556,
0,
2.5745480236178994e-16
],
[
1.6834587244692313e-15,
4.397096818299387,
-2.538664895094005
],
[
0,
0,
5.0773302
]
] | [
57,
28,
28,
28,
45,
45
] | [
1,
1,
1
] | -0.279175 | 0 | 0.064884 | 191 | 191 | [
"La",
"Ni",
"Rh"
] |
mp-1174008 | mp-1174008 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97407234
_cell_length_b 12.67650206
_cell_length_c 5.08307076
_cell_angle_alpha 100.89896041
_cell_angle_beta 77.32183590
_cell_angle_gamma 91.58638912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 183.57207992
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09987700 0.30006800 0.80004100 1
Li Li1 1 0.59992000 0.79997500 0.79997600 1
Li Li2 1 0.67313300 0.09996200 0.61941200 1
Li Li3 1 0.52668600 0.50006900 0.98056600 1
Li Li4 1 0.84954100 0.71385000 0.21518000 1
Li Li5 1 0.35032400 0.88625200 0.38489700 1
Mn Mn6 1 0.18759700 0.60777700 0.60007700 1
Mn Mn7 1 0.78526100 0.40048900 0.40513600 1
Mn Mn8 1 0.01256700 0.99215700 0.99982100 1
Mn Mn9 1 0.41472500 0.19952800 0.19496000 1
O O10 1 0.41091000 0.04985800 0.26265100 1
O O11 1 0.78923000 0.55009000 0.33732100 1
O O12 1 0.73333200 0.25356100 0.48783100 1
O O13 1 0.46669100 0.34645000 0.11223100 1
O O14 1 0.12003200 0.45598100 0.68734700 1
O O15 1 0.08004900 0.14399400 0.91268900 1
O O16 1 0.59619500 0.64356400 0.85223400 1
O O17 1 0.60386600 0.95640200 0.74765800 1
O O18 1 0.95424600 0.86279400 0.10760000 1
O O19 1 0.24581700 0.73718000 0.49237200 1
| # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97407234
_cell_length_b 5.08307076
_cell_length_c 12.67650206
_cell_angle_alpha 100.89896041
_cell_angle_beta 88.41361088
_cell_angle_gamma 102.67816410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 183.57208015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.42694900 0.31946300 0.29999500 1.0
Li Li3 1 0.57305100 0.68053700 0.70000500 1.0
Li Li4 1 0.25054100 0.91523100 0.91388300 1.0
Li Li5 1 0.74945900 0.08476900 0.08611700 1.0
Mn Mn6 1 0.91248500 0.30012800 0.80781000 1.0
Mn Mn7 1 0.31482100 0.10518700 0.60052200 1.0
Mn Mn8 1 0.08751500 0.69987200 0.19219000 1.0
Mn Mn9 1 0.68517900 0.89481300 0.39947800 1.0
O O10 1 0.68917200 0.96270200 0.24989100 1.0
O O11 1 0.31082800 0.03729800 0.75010900 1.0
O O12 1 0.36675000 0.18788200 0.45359400 1.0
O O13 1 0.63325000 0.81211800 0.54640600 1.0
O O14 1 0.98005000 0.38739800 0.65601400 1.0
O O15 1 0.01995000 0.61260200 0.34398600 1.0
O O16 1 0.50388700 0.55228500 0.84359700 1.0
O O17 1 0.49611300 0.44771500 0.15640300 1.0
O O18 1 0.14583600 0.80765100 0.06282700 1.0
O O19 1 0.85416400 0.19234900 0.93717300 1.0
| [
[
1.1685037229999051,
3.8970358618899184,
9.649828153576292
],
[
2.6550269655678913,
3.896719243952809,
3.353864478370275
],
[
2.6759752544635558,
3.0171838409343494,
12.060069539382898
],
[
2.634044569864285,
4.776381294146113,
7.323157940129976
],
[
... | [
[
2.972932436812559,
0,
0.08233474176080953
],
[
1.0894143550247766,
4.8710451862966,
0.9610949522756055
],
[
0,
0,
12.67650206
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.121805 | 0.8954 | 0.050211 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-1218253 | mp-1218253 | SrLa(RuO3)2 | # generated using pymatgen
data_SrLa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64325400
_cell_length_b 5.64822000
_cell_length_c 7.96934600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa(RuO3)2
_chemical_formula_sum 'Sr2 La2 Ru4 O12'
_cell_volume 254.01764484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78672500 0.49453000 0.50000000 1
Sr Sr1 1 0.21327500 0.99453000 0.00000000 1
La La2 1 0.29020200 0.00711000 0.50000000 1
La La3 1 0.70979800 0.50711000 0.00000000 1
Ru Ru4 1 0.24964300 0.49998400 0.75066200 1
Ru Ru5 1 0.75035700 0.99998400 0.25066200 1
Ru Ru6 1 0.24964300 0.49998400 0.24933800 1
Ru Ru7 1 0.75035700 0.99998400 0.74933800 1
O O8 1 0.95405200 0.70348000 0.79389000 1
O O9 1 0.46266100 0.78806000 0.20968500 1
O O10 1 0.53733900 0.28806000 0.29031500 1
O O11 1 0.04594800 0.20348000 0.70611000 1
O O12 1 0.53733900 0.28806000 0.70968500 1
O O13 1 0.04594800 0.20348000 0.29389000 1
O O14 1 0.95405200 0.70348000 0.20611000 1
O O15 1 0.46266100 0.78806000 0.79031500 1
O O16 1 0.24222200 0.58842100 0.50000000 1
O O17 1 0.73588700 0.92689200 0.50000000 1
O O18 1 0.26411300 0.42689200 0.00000000 1
O O19 1 0.75777800 0.08842100 0.00000000 1
| # generated using pymatgen
data_SrLa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64325400
_cell_length_b 5.64822000
_cell_length_c 7.96934600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa(RuO3)2
_chemical_formula_sum 'Sr2 La2 Ru4 O12'
_cell_volume 254.01764484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78672500 0.49453000 0.50000000 1.0
Sr Sr1 1 0.21327500 0.99453000 0.00000000 1.0
La La2 1 0.29020200 0.00711000 0.50000000 1.0
La La3 1 0.70979800 0.50711000 0.00000000 1.0
Ru Ru4 1 0.24964300 0.49998400 0.75066200 1.0
Ru Ru5 1 0.75035700 0.99998400 0.25066200 1.0
Ru Ru6 1 0.24964300 0.49998400 0.24933800 1.0
Ru Ru7 1 0.75035700 0.99998400 0.74933800 1.0
O O8 1 0.95405200 0.70348000 0.79389000 1.0
O O9 1 0.46266100 0.78806000 0.20968500 1.0
O O10 1 0.53733900 0.28806000 0.29031500 1.0
O O11 1 0.04594800 0.20348000 0.70611000 1.0
O O12 1 0.53733900 0.28806000 0.70968500 1.0
O O13 1 0.04594800 0.20348000 0.29389000 1.0
O O14 1 0.95405200 0.70348000 0.20611000 1.0
O O15 1 0.46266100 0.78806000 0.79031500 1.0
O O16 1 0.24222200 0.58842100 0.50000000 1.0
O O17 1 0.73588700 0.92689200 0.50000000 1.0
O O18 1 0.26411300 0.42689200 0.00000000 1.0
O O19 1 0.75777800 0.08842100 0.00000000 1.0
| [
[
4.43968900315,
2.7932142366000003,
3.9846730000000004
],
[
1.2035649968499995,
5.6173242366,
4.176590083541593e-16
],
[
1.637683597308,
0.0401588442,
3.984673
],
[
4.005570402692,
2.8642688441999997,
4.206563322181576e-16
],
[
1.4087988583219997,... | [
[
5.643254,
0,
3.455496473937749e-16
],
[
-3.458537271940032e-16,
5.64822,
3.458537271940032e-16
],
[
0,
0,
7.969346
]
] | [
38,
38,
57,
57,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.379268 | 0 | 0.018635 | 31 | 31 | [
"La",
"O",
"Ru",
"Sr"
] |
mp-1224104 | mp-1224104 | HoTiFe11 | # generated using pymatgen
data_HoTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44814903
_cell_length_b 6.44814903
_cell_length_c 6.44814903
_cell_angle_alpha 137.18247524
_cell_angle_beta 97.73705520
_cell_angle_gamma 97.57656335
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiFe11
_chemical_formula_sum 'Ho1 Ti1 Fe11'
_cell_volume 169.64836390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00637900 0.00000000 0.00637900 1
Ti Ti1 1 0.63329900 0.00000000 0.63329900 1
Fe Fe2 1 0.49968500 0.49786200 0.50032400 1
Fe Fe3 1 0.49968500 0.99936100 0.00182300 1
Fe Fe4 1 0.00246200 0.00063900 0.50032400 1
Fe Fe5 1 0.00246200 0.50213800 0.00182300 1
Fe Fe6 1 0.22723800 0.50000000 0.72723800 1
Fe Fe7 1 0.77617900 0.50000000 0.27617900 1
Fe Fe8 1 0.77753600 0.27827400 0.49926200 1
Fe Fe9 1 0.22098800 0.72172600 0.49926200 1
Fe Fe10 1 0.35454400 0.00000000 0.35454400 1
Fe Fe11 1 0.35671100 0.35694000 0.99977200 1
Fe Fe12 1 0.64283200 0.64306000 0.99977200 1
| # generated using pymatgen
data_HoTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70739600
_cell_length_b 8.48304399
_cell_length_c 8.49663999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiFe11
_chemical_formula_sum 'Ho2 Ti2 Fe22'
_cell_volume 339.29672708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49362100 0.50000000 1.0
Ho Ho1 1 0.00000000 0.99362100 0.00000000 1.0
Ti Ti2 1 0.50000000 0.86670100 0.50000000 1.0
Ti Ti3 1 0.00000000 0.36670100 0.00000000 1.0
Fe Fe4 1 0.74925050 0.24892650 0.74861150 1.0
Fe Fe5 1 0.25074950 0.24892650 0.74861150 1.0
Fe Fe6 1 0.74925050 0.24892650 0.25138850 1.0
Fe Fe7 1 0.25074950 0.24892650 0.25138850 1.0
Fe Fe8 1 0.00000000 0.27276200 0.50000000 1.0
Fe Fe9 1 0.00000000 0.72382100 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00073800 0.77827400 1.0
Fe Fe11 1 0.50000000 0.00073800 0.22172600 1.0
Fe Fe12 1 0.50000000 0.14545600 0.50000000 1.0
Fe Fe13 1 0.00000000 0.00022850 0.35693950 1.0
Fe Fe14 1 0.00000000 0.00022850 0.64306050 1.0
Fe Fe15 1 0.24925050 0.74892650 0.24861150 1.0
Fe Fe16 1 0.75074950 0.74892650 0.24861150 1.0
Fe Fe17 1 0.24925050 0.74892650 0.75138850 1.0
Fe Fe18 1 0.75074950 0.74892650 0.75138850 1.0
Fe Fe19 1 0.50000000 0.77276200 0.00000000 1.0
Fe Fe20 1 0.50000000 0.22382100 0.00000000 1.0
Fe Fe21 1 0.00000000 0.50073800 0.27827400 1.0
Fe Fe22 1 0.00000000 0.50073800 0.72172600 1.0
Fe Fe23 1 0.00000000 0.64545600 0.00000000 1.0
Fe Fe24 1 0.50000000 0.50022850 0.85693950 1.0
Fe Fe25 1 0.50000000 0.50022850 0.14306050 1.0
| [
[
2.2087579453600865,
5.964924537042703,
7.2627482865780895
],
[
3.5803232498159008,
2.2013864367380487,
3.7645010357324393
],
[
4.382111273500471,
5.988439146145768,
4.933908534412071
],
[
2.197387924681143,
5.988439146145768,
4.077339364520449
],
[
... | [
[
4.382585689535883,
0,
1.7182897725212622
],
[
2.1948020736745066,
6.0032190714998,
0.8501944189802215
],
[
0,
0,
6.44814903
]
] | [
67,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.080787 | 0 | 0.010546 | 44 | 44 | [
"Fe",
"Ho",
"Ti"
] |
mp-1079171 | mp-1079171 | NdNiGe3 | # generated using pymatgen
data_NdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14934963
_cell_length_b 11.14934963
_cell_length_c 4.16995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.57495898
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe3
_chemical_formula_sum 'Nd2 Ni2 Ge6'
_cell_volume 189.34784979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66849000 0.33151000 0.50000000 1
Nd Nd1 1 0.33151000 0.66849000 0.50000000 1
Ni Ni2 1 0.89071800 0.10928200 0.00000000 1
Ni Ni3 1 0.10928200 0.89071800 0.00000000 1
Ge Ge4 1 0.94329600 0.05670400 0.50000000 1
Ge Ge5 1 0.05670400 0.94329600 0.50000000 1
Ge Ge6 1 0.55664700 0.44335300 0.00000000 1
Ge Ge7 1 0.44335300 0.55664700 0.00000000 1
Ge Ge8 1 0.78395300 0.21604700 0.00000000 1
Ge Ge9 1 0.21604700 0.78395300 0.00000000 1
| # generated using pymatgen
data_NdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14491200
_cell_length_b 21.91008200
_cell_length_c 4.16995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe3
_chemical_formula_sum 'Nd4 Ni4 Ge12'
_cell_volume 378.69569952
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.83151000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.66849000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.33151000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.16849000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.60928200 0.00000000 1.0
Ni Ni5 1 0.00000000 0.89071800 0.00000000 1.0
Ni Ni6 1 0.00000000 0.10928200 0.00000000 1.0
Ni Ni7 1 0.50000000 0.39071800 0.00000000 1.0
Ge Ge8 1 0.50000000 0.55670400 0.50000000 1.0
Ge Ge9 1 0.00000000 0.94329600 0.50000000 1.0
Ge Ge10 1 0.50000000 0.94335300 0.00000000 1.0
Ge Ge11 1 0.00000000 0.55664700 0.00000000 1.0
Ge Ge12 1 0.50000000 0.71604700 0.00000000 1.0
Ge Ge13 1 0.00000000 0.78395300 0.00000000 1.0
Ge Ge14 1 0.00000000 0.05670400 0.50000000 1.0
Ge Ge15 1 0.50000000 0.44329600 0.50000000 1.0
Ge Ge16 1 0.00000000 0.44335300 0.00000000 1.0
Ge Ge17 1 0.50000000 0.05664700 0.00000000 1.0
Ge Ge18 1 0.00000000 0.21604700 0.00000000 1.0
Ge Ge19 1 0.50000000 0.28395300 0.00000000 1.0
| [
[
2.7225427139783753,
2.0849760000000006,
3.2420618442032554
],
[
1.3501325900327172,
2.0849760000000006,
7.136826007588925
],
[
3.6276052014381515,
1.6633332746458054e-31,
8.026239003306967
],
[
0.4450701025729398,
6.353607404432526e-32,
2.352648848485212... | [
[
4.072675304011091,
0,
-0.7704617782078202
],
[
6.70579425926439e-16,
4.169952,
2.553359184699052e-16
],
[
0,
0,
11.14934963
]
] | [
60,
60,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.597558 | 0 | 0 | 65 | 65 | [
"Ge",
"Nd",
"Ni"
] |
mp-16914 | mp-16914 | Y2Si5Ni3 | # generated using pymatgen
data_Y2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87461889
_cell_length_b 7.87461889
_cell_length_c 7.87461889
_cell_angle_alpha 137.88327531
_cell_angle_beta 104.99453842
_cell_angle_gamma 89.97094642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si5Ni3
_chemical_formula_sum 'Y4 Si10 Ni6'
_cell_volume 302.20222579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36792500 0.63108300 0.73684200 1
Y Y1 1 0.63207500 0.36891700 0.26315800 1
Y Y2 1 0.10575900 0.86891700 0.23684200 1
Y Y3 1 0.89424100 0.13108300 0.76315800 1
Si Si4 1 0.00000000 0.75000000 0.75000000 1
Si Si5 1 0.00000000 0.25000000 0.25000000 1
Si Si6 1 0.73351500 0.48351500 0.75000000 1
Si Si7 1 0.26648500 0.01648500 0.75000000 1
Si Si8 1 0.26648500 0.51648500 0.25000000 1
Si Si9 1 0.73351500 0.98351500 0.25000000 1
Si Si10 1 0.24006800 0.39248900 0.84758000 1
Si Si11 1 0.75993200 0.60751100 0.15242000 1
Si Si12 1 0.54490900 0.89248900 0.65242000 1
Si Si13 1 0.45509100 0.10751100 0.34758000 1
Ni Ni14 1 0.02215200 0.63416000 0.38799200 1
Ni Ni15 1 0.24616800 0.13416000 0.11200800 1
Ni Ni16 1 0.50000000 0.75000000 0.25000000 1
Ni Ni17 1 0.50000000 0.25000000 0.75000000 1
Ni Ni18 1 0.97784800 0.36584000 0.61200800 1
Ni Ni19 1 0.75383200 0.86584000 0.88799200 1
| # generated using pymatgen
data_Y2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65899600
_cell_length_b 9.58812400
_cell_length_c 11.13921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si5Ni3
_chemical_formula_sum 'Y8 Si20 Ni12'
_cell_volume 604.40445157
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.23684200 0.13108300 1.0
Y Y1 1 0.50000000 0.76315800 0.86891700 1.0
Y Y2 1 0.00000000 0.23684200 0.86891700 1.0
Y Y3 1 0.00000000 0.76315800 0.13108300 1.0
Y Y4 1 0.00000000 0.73684200 0.63108300 1.0
Y Y5 1 0.00000000 0.26315800 0.36891700 1.0
Y Y6 1 0.50000000 0.73684200 0.36891700 1.0
Y Y7 1 0.50000000 0.26315800 0.63108300 1.0
Si Si8 1 0.75000000 0.00000000 0.00000000 1.0
Si Si9 1 0.25000000 0.00000000 0.00000000 1.0
Si Si10 1 0.25000000 0.50000000 0.23351500 1.0
Si Si11 1 0.25000000 0.50000000 0.76648500 1.0
Si Si12 1 0.75000000 0.50000000 0.76648500 1.0
Si Si13 1 0.75000000 0.50000000 0.23351500 1.0
Si Si14 1 0.50000000 0.34757950 0.89248850 1.0
Si Si15 1 0.50000000 0.65242050 0.10751150 1.0
Si Si16 1 0.00000000 0.65242050 0.89248850 1.0
Si Si17 1 0.00000000 0.34757950 0.10751150 1.0
Si Si18 1 0.25000000 0.50000000 0.50000000 1.0
Si Si19 1 0.75000000 0.50000000 0.50000000 1.0
Si Si20 1 0.75000000 0.00000000 0.73351500 1.0
Si Si21 1 0.75000000 0.00000000 0.26648500 1.0
Si Si22 1 0.25000000 0.00000000 0.26648500 1.0
Si Si23 1 0.25000000 0.00000000 0.73351500 1.0
Si Si24 1 0.00000000 0.84757950 0.39248850 1.0
Si Si25 1 0.00000000 0.15242050 0.60751150 1.0
Si Si26 1 0.50000000 0.15242050 0.39248850 1.0
Si Si27 1 0.50000000 0.84757950 0.60751150 1.0
Ni Ni28 1 0.00000000 0.38799200 0.63416000 1.0
Ni Ni29 1 0.50000000 0.61200800 0.63416000 1.0
Ni Ni30 1 0.75000000 0.50000000 0.00000000 1.0
Ni Ni31 1 0.25000000 0.50000000 0.00000000 1.0
Ni Ni32 1 0.00000000 0.61200800 0.36584000 1.0
Ni Ni33 1 0.50000000 0.38799200 0.36584000 1.0
Ni Ni34 1 0.50000000 0.88799200 0.13416000 1.0
Ni Ni35 1 0.00000000 0.11200800 0.13416000 1.0
Ni Ni36 1 0.25000000 0.00000000 0.50000000 1.0
Ni Ni37 1 0.75000000 0.00000000 0.50000000 1.0
Ni Ni38 1 0.50000000 0.11200800 0.86584000 1.0
Ni Ni39 1 0.00000000 0.88799200 0.86584000 1.0
| [
[
3.5704835719519856,
0.7685363214856054,
6.476054191436295
],
[
3.9581080472859456,
6.498328167452495,
5.469324192498668
],
[
5.415725584957694,
2.673661117092551,
9.558249980483309
],
[
2.112866034280237,
4.593203371845549,
2.387128403451654
],
[
... | [
[
5.281059405039559,
0,
2.033383213697169
],
[
2.2475322141983716,
7.2668644889381,
2.0373762804881648
],
[
0,
0,
7.8746188897496285
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.754283 | 0 | 0.009481 | 72 | 72 | [
"Ni",
"Si",
"Y"
] |
mp-5215 | mp-5215 | NdNiGe2 | # generated using pymatgen
data_NdNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65783157
_cell_length_b 8.65783157
_cell_length_c 4.25259500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.68480338
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe2
_chemical_formula_sum 'Nd2 Ni2 Ge4'
_cell_volume 151.19774170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10861200 0.89138800 0.75000000 1
Nd Nd1 1 0.89138800 0.10861200 0.25000000 1
Ni Ni2 1 0.31885600 0.68114400 0.75000000 1
Ni Ni3 1 0.68114400 0.31885600 0.25000000 1
Ge Ge4 1 0.74922100 0.25077900 0.75000000 1
Ge Ge5 1 0.45789500 0.54210500 0.75000000 1
Ge Ge6 1 0.25077900 0.74922100 0.25000000 1
Ge Ge7 1 0.54210500 0.45789500 0.25000000 1
| # generated using pymatgen
data_NdNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23523600
_cell_length_b 16.78972799
_cell_length_c 4.25259500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe2
_chemical_formula_sum 'Nd4 Ni4 Ge8'
_cell_volume 302.39548305
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.89138800 0.75000000 1.0
Nd Nd1 1 0.50000000 0.60861200 0.25000000 1.0
Nd Nd2 1 0.50000000 0.39138800 0.75000000 1.0
Nd Nd3 1 0.00000000 0.10861200 0.25000000 1.0
Ni Ni4 1 0.00000000 0.68114400 0.75000000 1.0
Ni Ni5 1 0.50000000 0.81885600 0.25000000 1.0
Ni Ni6 1 0.50000000 0.18114400 0.75000000 1.0
Ni Ni7 1 0.00000000 0.31885600 0.25000000 1.0
Ge Ge8 1 0.50000000 0.75077900 0.75000000 1.0
Ge Ge9 1 0.00000000 0.54210500 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74922100 0.25000000 1.0
Ge Ge11 1 0.50000000 0.95789500 0.25000000 1.0
Ge Ge12 1 0.00000000 0.25077900 0.75000000 1.0
Ge Ge13 1 0.50000000 0.04210500 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24922100 0.25000000 1.0
Ge Ge15 1 0.00000000 0.45789500 0.25000000 1.0
| [
[
0.44602577654510744,
3.1894462500000005,
1.7681780825968294
],
[
3.6605718051687677,
1.0631487499999999,
5.853757616184053
],
[
1.3094132785149595,
3.1894462500000005,
5.190901472254397
],
[
2.7971843031989163,
1.0631487499999999,
2.4310342265264855
],... | [
[
4.106597581713876,
0,
-1.0358958712191189
],
[
6.838694339401616e-16,
4.252595,
2.6039634274100196e-16
],
[
0,
0,
8.65783157
]
] | [
60,
60,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.744846 | 0 | 0 | 63 | 63 | [
"Nd",
"Ni",
"Ge"
] |
mp-1224895 | mp-1224895 | GaFe2Co | # generated using pymatgen
data_GaFe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03858947
_cell_length_b 4.03858947
_cell_length_c 4.03858947
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co
_chemical_formula_sum 'Ga1 Fe2 Co1'
_cell_volume 46.57728047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GaFe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71142800
_cell_length_b 5.71142800
_cell_length_c 5.71142800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co
_chemical_formula_sum 'Ga4 Fe8 Co4'
_cell_volume 186.30912203
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
Co Co12 1 0.75000000 0.75000000 0.25000000 1.0
Co Co13 1 0.75000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.4975210764763323,
2.4731208705192875,
6.057884205
],
[
2.3316807176508885,
1.6487472470128588,
4.03858947
],
[
1.1658403588254442,
0.8243736235064294,
2.019294735000001
]
] | [
[
3.4975210764763323,
0,
2.0192947349999995
],
[
1.1658403588254438,
3.2974944940257163,
2.019294735
],
[
0,
0,
4.03858947
]
] | [
31,
26,
26,
27
] | [
1,
1,
1
] | -0.154365 | 0 | 0.033829 | 216 | 216 | [
"Co",
"Fe",
"Ga"
] |
mp-1212356 | mp-1212356 | Ho2CoPtO6 | # generated using pymatgen
data_Ho2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76691900
_cell_length_b 5.33001900
_cell_length_c 9.33213695
_cell_angle_alpha 55.43263033
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoPtO6
_chemical_formula_sum 'Ho4 Co2 Pt2 O12'
_cell_volume 236.20877248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07465700 0.72209900 0.75271500 1
Ho Ho1 1 0.92534300 0.27790100 0.24728500 1
Ho Ho2 1 0.57465700 0.27790100 0.74728500 1
Ho Ho3 1 0.42534300 0.72209900 0.25271500 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.44599000 0.88027800 0.74898000 1
O O9 1 0.55401000 0.11972200 0.25102000 1
O O10 1 0.94599000 0.11972200 0.75102000 1
O O11 1 0.05401000 0.88027800 0.24898000 1
O O12 1 0.80255500 0.74796000 0.56784500 1
O O13 1 0.19744500 0.25204000 0.43215500 1
O O14 1 0.30255500 0.25204000 0.93215500 1
O O15 1 0.69744500 0.74796000 0.06784500 1
O O16 1 0.31141300 0.62562200 0.55748800 1
O O17 1 0.68858700 0.37437800 0.44251200 1
O O18 1 0.81141300 0.37437800 0.94251200 1
O O19 1 0.18858700 0.62562200 0.05748800 1
| # generated using pymatgen
data_Ho2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33001900
_cell_length_b 5.76691900
_cell_length_c 9.33213695
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.56736967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoPtO6
_chemical_formula_sum 'Ho4 Co2 Pt2 O12'
_cell_volume 236.20877252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27790100 0.92534300 0.75271500 1.0
Ho Ho1 1 0.72209900 0.07465700 0.24728500 1.0
Ho Ho2 1 0.72209900 0.42534300 0.74728500 1.0
Ho Ho3 1 0.27790100 0.57465700 0.25271500 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.11972200 0.55401000 0.74898000 1.0
O O9 1 0.88027800 0.44599000 0.25102000 1.0
O O10 1 0.88027800 0.05401000 0.75102000 1.0
O O11 1 0.11972200 0.94599000 0.24898000 1.0
O O12 1 0.25204000 0.19744500 0.56784500 1.0
O O13 1 0.74796000 0.80255500 0.43215500 1.0
O O14 1 0.74796000 0.69744500 0.93215500 1.0
O O15 1 0.25204000 0.30255500 0.06784500 1.0
O O16 1 0.37437800 0.68858700 0.55748800 1.0
O O17 1 0.62562200 0.31141300 0.44251200 1.0
O O18 1 0.62562200 0.18858700 0.94251200 1.0
O O19 1 0.37437800 0.81141300 0.05748800 1.0
| [
[
2.530741093623161,
0.430540871783,
1.9119075421890122
],
[
2.799221994287391,
5.3363781282169995,
5.7972246311394695
],
[
0.1342404503321146,
3.3140003717829996,
1.9426585444752293
],
[
5.195722637578438,
2.452918628217,
5.766473628853252
],
[
2.... | [
[
5.329963087910552,
0,
0.024413559183567846
],
[
-3.5312194471460275e-16,
5.766919,
3.5312194471460275e-16
],
[
0,
0,
7.684718614144913
]
] | [
67,
67,
67,
67,
27,
27,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.585264 | 1.7584 | 0.03826 | 14 | 14 | [
"Co",
"Ho",
"O",
"Pt"
] |
mp-1102866 | mp-1102866 | YbSiPt | # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35954800
_cell_length_b 7.08089200
_cell_length_c 7.19668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiPt
_chemical_formula_sum 'Yb4 Si4 Pt4'
_cell_volume 222.15810873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48784700 0.68477300 1
Yb Yb1 1 0.25000000 0.98784700 0.81522700 1
Yb Yb2 1 0.75000000 0.51215300 0.31522700 1
Yb Yb3 1 0.75000000 0.01215300 0.18477300 1
Si Si4 1 0.25000000 0.83216900 0.42272800 1
Si Si5 1 0.25000000 0.33216900 0.07727200 1
Si Si6 1 0.75000000 0.16783100 0.57727200 1
Si Si7 1 0.75000000 0.66783100 0.92272800 1
Pt Pt8 1 0.25000000 0.19584600 0.39501000 1
Pt Pt9 1 0.25000000 0.69584600 0.10499000 1
Pt Pt10 1 0.75000000 0.80415400 0.60499000 1
Pt Pt11 1 0.75000000 0.30415400 0.89501000 1
| # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35954800
_cell_length_b 7.08089200
_cell_length_c 7.19668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiPt
_chemical_formula_sum 'Yb4 Si4 Pt4'
_cell_volume 222.15810873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48784700 0.31522700 1.0
Yb Yb1 1 0.25000000 0.98784700 0.18477300 1.0
Yb Yb2 1 0.75000000 0.51215300 0.68477300 1.0
Yb Yb3 1 0.75000000 0.01215300 0.81522700 1.0
Si Si4 1 0.25000000 0.83216900 0.57727200 1.0
Si Si5 1 0.25000000 0.33216900 0.92272800 1.0
Si Si6 1 0.75000000 0.16783100 0.42272800 1.0
Si Si7 1 0.75000000 0.66783100 0.07727200 1.0
Pt Pt8 1 0.25000000 0.19584600 0.60499000 1.0
Pt Pt9 1 0.25000000 0.69584600 0.89501000 1.0
Pt Pt10 1 0.75000000 0.80415400 0.39501000 1.0
Pt Pt11 1 0.75000000 0.30415400 0.10499000 1.0
| [
[
1.0898869999999998,
3.454391919524,
4.9280983165970005
],
[
1.0898869999999996,
6.9948379195240005,
5.866935183403001
],
[
3.2696609999999997,
3.626500080476,
2.2685906834030005
],
[
3.269661,
0.08605408047600001,
1.3297538165970002
],
[
1.089886... | [
[
4.359548,
0,
2.669453251964623e-16
],
[
-4.3357958614540504e-16,
7.080892,
4.3357958614540504e-16
],
[
0,
0,
7.196689
]
] | [
70,
70,
70,
70,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.010268 | 0 | 0 | 62 | 62 | [
"Pt",
"Si",
"Yb"
] |
mp-1206944 | mp-1206944 | LaMgCu | # generated using pymatgen
data_LaMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70633312
_cell_length_b 7.70633312
_cell_length_c 4.16539300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999246
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCu
_chemical_formula_sum 'La3 Mg3 Cu3'
_cell_volume 214.23094534
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58674900 0.00000000 0.00000000 1
La La1 1 0.00000000 0.58674900 0.00000000 1
La La2 1 0.41325100 0.41325100 0.00000000 1
Mg Mg3 1 0.23895800 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.23895800 0.50000000 1
Mg Mg5 1 0.76104200 0.76104200 0.50000000 1
Cu Cu6 1 0.33333300 0.66666700 0.50000000 1
Cu Cu7 1 0.66666700 0.33333300 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70633312
_cell_length_b 7.70633312
_cell_length_c 4.16539300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCu
_chemical_formula_sum 'La3 Mg3 Cu3'
_cell_volume 214.23092897
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58674900 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.58674900 0.00000000 1.0
La La2 1 0.41325100 0.41325100 0.00000000 1.0
Mg Mg3 1 0.23895800 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.23895800 0.50000000 1.0
Mg Mg5 1 0.76104200 0.76104200 0.50000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.50000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.50000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.0559146136553093e-15,
2.757987897543161,
1.5923245711413643
],
[
4.165393,
3.6959568979833044e-16,
4.521683251826879
],
[
1.4992264837777501e-15,
3.9158928614705153,
5.445490978763593
],
[
2.0826965000000017,
5.079103560601286,
2.932420916756561
],
... | [
[
4.165393,
0,
2.5505676023203953e-16
],
[
2.5551410974330594e-15,
6.673880759013676,
-3.853167438268162
],
[
0,
0,
7.706333119999999
]
] | [
57,
57,
57,
12,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | -0.180239 | 0 | 0 | 189 | 189 | [
"Cu",
"La",
"Mg"
] |
mp-1017554 | mp-1017554 | CdNi3N | # generated using pymatgen
data_CdNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84975400
_cell_length_b 3.84975400
_cell_length_c 3.84975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNi3N
_chemical_formula_sum 'Cd1 Ni3 N1'
_cell_volume 57.05568669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CdNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84975400
_cell_length_b 3.84975400
_cell_length_c 3.84975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNi3N
_chemical_formula_sum 'Cd1 Ni3 N1'
_cell_volume 57.05568669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9248769999999997,
1.924877,
2.35729445680236e-16
],
[
1.924877,
0,
1.9248770000000002
],
[
-1.17864722840118e-16,
1.924877,
1.9248770000000002
],
[
1.9248769999999997,
1.924877,
1.9248770000000002
]
] | [
[
3.849754,
0,
2.35729445680236e-16
],
[
-2.35729445680236e-16,
3.849754,
2.35729445680236e-16
],
[
0,
0,
3.849754
]
] | [
48,
28,
28,
28,
7
] | [
1,
1,
1
] | -0.135519 | 0 | 0 | 221 | 221 | [
"Cd",
"Ni",
"N"
] |
mp-3717 | mp-3717 | LuBRh3 | # generated using pymatgen
data_LuBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17618300
_cell_length_b 4.17618300
_cell_length_c 4.17618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBRh3
_chemical_formula_sum 'Lu1 B1 Rh3'
_cell_volume 72.83473819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LuBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17618300
_cell_length_b 4.17618300
_cell_length_c 4.17618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBRh3
_chemical_formula_sum 'Lu1 B1 Rh3'
_cell_volume 72.83473819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0880915,
2.0880915,
2.0880915000000004
],
[
-1.2785872859008976e-16,
2.0880915,
2.0880915
],
[
2.0880915,
2.0880915,
2.5571745718017952e-16
],
[
2.0880915,
0,
2.0880915
]
] | [
[
4.176183,
0,
2.5571745718017952e-16
],
[
-2.5571745718017952e-16,
4.176183,
2.5571745718017952e-16
],
[
0,
0,
4.176183
]
] | [
71,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.832442 | 0 | 0 | 221 | 221 | [
"Lu",
"B",
"Rh"
] |
mp-9274 | mp-9274 | Rb3Sb2Au3 | # generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28966327
_cell_length_b 8.28966327
_cell_length_c 8.28966308
_cell_angle_alpha 47.35309048
_cell_angle_beta 47.35309048
_cell_angle_gamma 47.35308810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb3 Sb2 Au3'
_cell_volume 281.94274241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.91821900 0.91821900 0.91821900 1
Rb Rb2 1 0.08178100 0.08178100 0.08178100 1
Sb Sb3 1 0.24773500 0.24773500 0.24773500 1
Sb Sb4 1 0.75226500 0.75226500 0.75226500 1
Au Au5 1 0.00000000 0.50000000 0.50000000 1
Au Au6 1 0.50000000 0.00000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65780812
_cell_length_b 6.65780812
_cell_length_c 22.03377898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb9 Sb6 Au9'
_cell_volume 845.82821806
_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 0.66666667 0.33333333 0.83333333 1.0
Rb Rb1 1 0.00000000 0.00000000 0.91821900 1.0
Rb Rb2 1 0.33333333 0.66666667 0.74844767 1.0
Rb Rb3 1 0.33333333 0.66666667 0.16666667 1.0
Rb Rb4 1 0.66666667 0.33333333 0.25155233 1.0
Rb Rb5 1 0.00000000 0.00000000 0.08178100 1.0
Rb Rb6 1 1.00000000 1.00000000 0.50000000 1.0
Rb Rb7 1 0.33333333 0.66666667 0.58488567 1.0
Rb Rb8 1 0.66666667 0.33333333 0.41511433 1.0
Sb Sb9 1 0.33333333 0.66666667 0.91440167 1.0
Sb Sb10 1 0.00000000 0.00000000 0.75226500 1.0
Sb Sb11 1 0.00000000 0.00000000 0.24773500 1.0
Sb Sb12 1 0.66666667 0.33333333 0.08559833 1.0
Sb Sb13 1 0.66666667 0.33333333 0.58106833 1.0
Sb Sb14 1 0.33333333 0.66666667 0.41893167 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
Au Au16 1 0.50000000 0.50000000 0.00000000 1.0
Au Au17 1 0.50000000 0.00000000 0.00000000 1.0
Au Au18 1 0.66666667 0.83333333 0.33333333 1.0
Au Au19 1 0.16666667 0.83333333 0.33333333 1.0
Au Au20 1 0.16666667 0.33333333 0.33333333 1.0
Au Au21 1 0.33333333 0.16666667 0.66666667 1.0
Au Au22 1 0.83333333 0.16666667 0.66666667 1.0
Au Au23 1 0.83333333 0.66666667 0.66666667 1.0
| [
[
4.279970629906725,
2.7890049582485936,
6.818426775929545
],
[
7.859900703644646,
5.121834687516132,
6.943702696916418
],
[
0.7000405561688038,
0.45617522898105656,
6.693150854942669
],
[
2.1205970479998846,
1.3818682866634306,
3.4534302621746114
],
[... | [
[
6.097401011970997,
0,
2.673595235929545
],
[
2.4625402478424516,
5.578009916497188,
2.6735952359295445
],
[
0,
0,
8.28966308
]
] | [
37,
37,
37,
51,
51,
79,
79,
79
] | [
1,
1,
1
] | -0.461998 | 1.4027 | 0 | 166 | 166 | [
"Rb",
"Sb",
"Au"
] |
mp-1209937 | mp-1209937 | NdLuO3 | # generated using pymatgen
data_NdLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73166100
_cell_length_b 5.97958100
_cell_length_c 8.32714300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuO3
_chemical_formula_sum 'Nd4 Lu4 O12'
_cell_volume 285.39559925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01447300 0.44545000 0.25000000 1
Nd Nd1 1 0.98552700 0.55455000 0.75000000 1
Nd Nd2 1 0.51447300 0.05455000 0.75000000 1
Nd Nd3 1 0.48552700 0.94545000 0.25000000 1
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1
Lu Lu5 1 0.50000000 0.50000000 0.00000000 1
Lu Lu6 1 0.00000000 0.00000000 0.50000000 1
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.31121900 0.19107700 0.06499900 1
O O9 1 0.68878100 0.80892300 0.93500100 1
O O10 1 0.81121900 0.30892300 0.93500100 1
O O11 1 0.68878100 0.80892300 0.56499900 1
O O12 1 0.18878100 0.69107700 0.06499900 1
O O13 1 0.31121900 0.19107700 0.43500100 1
O O14 1 0.18878100 0.69107700 0.43500100 1
O O15 1 0.81121900 0.30892300 0.56499900 1
O O16 1 0.62397000 0.55409700 0.25000000 1
O O17 1 0.37603000 0.44590300 0.75000000 1
O O18 1 0.12397000 0.94590300 0.75000000 1
O O19 1 0.87603000 0.05409700 0.25000000 1
| # generated using pymatgen
data_NdLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73166100
_cell_length_b 5.97958100
_cell_length_c 8.32714300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuO3
_chemical_formula_sum 'Nd4 Lu4 O12'
_cell_volume 285.39559925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01447300 0.44545000 0.25000000 1.0
Nd Nd1 1 0.98552700 0.55455000 0.75000000 1.0
Nd Nd2 1 0.51447300 0.05455000 0.75000000 1.0
Nd Nd3 1 0.48552700 0.94545000 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu6 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.31121900 0.19107700 0.06499900 1.0
O O9 1 0.68878100 0.80892300 0.93500100 1.0
O O10 1 0.81121900 0.30892300 0.93500100 1.0
O O11 1 0.68878100 0.80892300 0.56499900 1.0
O O12 1 0.18878100 0.69107700 0.06499900 1.0
O O13 1 0.31121900 0.19107700 0.43500100 1.0
O O14 1 0.18878100 0.69107700 0.43500100 1.0
O O15 1 0.81121900 0.30892300 0.56499900 1.0
O O16 1 0.62397000 0.55409700 0.25000000 1.0
O O17 1 0.37603000 0.44590300 0.75000000 1.0
O O18 1 0.12397000 0.94590300 0.75000000 1.0
O O19 1 0.87603000 0.05409700 0.25000000 1.0
| [
[
0.08295432965299983,
2.66360435645,
2.08178575
],
[
5.648706670347,
3.3159766435499995,
6.2453572500000005
],
[
2.9487848296529995,
0.32618614355,
6.24535725
],
[
2.7828761703469995,
5.653394856449999,
2.0817857500000003
],
[
0,
0,
0
],... | [
[
5.731661,
0,
3.5096301487238586e-16
],
[
-3.6614373659461644e-16,
5.979581,
3.6614373659461644e-16
],
[
0,
0,
8.327143
]
] | [
60,
60,
60,
60,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.930141 | 4.8869 | 0.022673 | 62 | 62 | [
"Lu",
"Nd",
"O"
] |
mp-1221751 | mp-1221751 | MnFeSn4 | # generated using pymatgen
data_MnFeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31347233
_cell_length_b 5.31347233
_cell_length_c 5.31347233
_cell_angle_alpha 104.44570089
_cell_angle_beta 104.44570089
_cell_angle_gamma 120.07116285
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeSn4
_chemical_formula_sum 'Mn1 Fe1 Sn4'
_cell_volume 112.47092396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.91275400 0.41275400 0.82550800 1
Sn Sn3 1 0.58724600 0.08724600 0.17449200 1
Sn Sn4 1 0.08724600 0.91275400 0.50000000 1
Sn Sn5 1 0.41275400 0.58724600 0.50000000 1
| # generated using pymatgen
data_MnFeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50998000
_cell_length_b 6.50998000
_cell_length_c 5.30775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeSn4
_chemical_formula_sum 'Mn2 Fe2 Sn8'
_cell_volume 224.94184746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.66275400 0.16275400 0.25000000 1.0
Sn Sn5 1 0.33724600 0.83724600 0.25000000 1.0
Sn Sn6 1 0.66275400 0.83724600 0.75000000 1.0
Sn Sn7 1 0.33724600 0.16275400 0.75000000 1.0
Sn Sn8 1 0.16275400 0.66275400 0.75000000 1.0
Sn Sn9 1 0.83724600 0.33724600 0.75000000 1.0
Sn Sn10 1 0.16275400 0.33724600 0.25000000 1.0
Sn Sn11 1 0.83724600 0.66275400 0.25000000 1.0
| [
[
2.2991493680804673,
1.2090048457581304e-16,
6.638983783062119
],
[
0,
0,
0
],
[
4.598298736060064,
3.8000205267754135,
5.3077590710660845
],
[
4.598298736139613,
0.8032304735485247,
5.3077590711119464
],
[
3.0475408805245077,
2.30162550016196... | [
[
4.598298736160935,
0,
2.651022906124238
],
[
2.2991493679582753,
4.6032510003239375,
1.3255114529916738
],
[
0,
0,
5.31347233
]
] | [
25,
26,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.019409 | 0 | 0.02032 | 97 | 97 | [
"Fe",
"Mn",
"Sn"
] |
mp-1215998 | mp-1215998 | Yb(CuTe)3 | # generated using pymatgen
data_Yb(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44141110
_cell_length_b 8.44141110
_cell_length_c 8.44141145
_cell_angle_alpha 52.21638379
_cell_angle_beta 52.21638379
_cell_angle_gamma 52.21638079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuTe)3
_chemical_formula_sum 'Yb2 Cu6 Te6'
_cell_volume 347.54753942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66642200 0.66642200 0.66642200 1
Yb Yb1 1 0.33357800 0.33357800 0.33357800 1
Cu Cu2 1 0.87386400 0.53337300 0.21730800 1
Cu Cu3 1 0.53337300 0.21730800 0.87386400 1
Cu Cu4 1 0.21730800 0.87386400 0.53337300 1
Cu Cu5 1 0.78269200 0.12613600 0.46662700 1
Cu Cu6 1 0.46662700 0.78269200 0.12613600 1
Cu Cu7 1 0.12613600 0.46662700 0.78269200 1
Te Te8 1 0.08522700 0.76135700 0.41071100 1
Te Te9 1 0.41071100 0.08522700 0.76135700 1
Te Te10 1 0.76135700 0.41071100 0.08522700 1
Te Te11 1 0.23864300 0.58928900 0.91477300 1
Te Te12 1 0.58928900 0.91477300 0.23864300 1
Te Te13 1 0.91477300 0.23864300 0.58928900 1
| # generated using pymatgen
data_Yb(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42958227
_cell_length_b 7.42958227
_cell_length_c 21.81102308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuTe)3
_chemical_formula_sum 'Yb6 Cu18 Te18'
_cell_volume 1042.64259107
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.00024467 1.0
Yb Yb1 1 0.33333333 0.66666667 0.33308867 1.0
Yb Yb2 1 0.00000000 0.00000000 0.33357800 1.0
Yb Yb3 1 0.00000000 0.00000000 0.66642200 1.0
Yb Yb4 1 0.66666667 0.33333333 0.66691133 1.0
Yb Yb5 1 0.66666667 0.33333333 0.99975533 1.0
Cu Cu6 1 0.65754033 0.99901567 0.12515167 1.0
Cu Cu7 1 0.00098433 0.65852467 0.12515167 1.0
Cu Cu8 1 0.34147533 0.34245967 0.12515167 1.0
Cu Cu9 1 0.32519133 0.99087367 0.20818167 1.0
Cu Cu10 1 0.66568233 0.67480867 0.20818167 1.0
Cu Cu11 1 0.00912633 0.33431767 0.20818167 1.0
Cu Cu12 1 0.32420700 0.33234900 0.45848500 1.0
Cu Cu13 1 0.66765100 0.99185800 0.45848500 1.0
Cu Cu14 1 0.00814200 0.67579300 0.45848500 1.0
Cu Cu15 1 0.99185800 0.32420700 0.54151500 1.0
Cu Cu16 1 0.33234900 0.00814200 0.54151500 1.0
Cu Cu17 1 0.67579300 0.66765100 0.54151500 1.0
Cu Cu18 1 0.99087367 0.66568233 0.79181833 1.0
Cu Cu19 1 0.33431767 0.32519133 0.79181833 1.0
Cu Cu20 1 0.67480867 0.00912633 0.79181833 1.0
Cu Cu21 1 0.65852467 0.65754033 0.87484833 1.0
Cu Cu22 1 0.99901567 0.34147533 0.87484833 1.0
Cu Cu23 1 0.34245967 0.00098433 0.87484833 1.0
Te Te24 1 0.34172067 0.33279533 0.24756833 1.0
Te Te25 1 0.99107467 0.65827933 0.24756833 1.0
Te Te26 1 0.66720467 0.00892533 0.24756833 1.0
Te Te27 1 0.99946200 0.32440800 0.08576500 1.0
Te Te28 1 0.67559200 0.67505400 0.08576500 1.0
Te Te29 1 0.32494600 0.00053800 0.08576500 1.0
Te Te30 1 0.00838733 0.66612867 0.58090167 1.0
Te Te31 1 0.65774133 0.99161267 0.58090167 1.0
Te Te32 1 0.33387133 0.34225867 0.58090167 1.0
Te Te33 1 0.66612867 0.65774133 0.41909833 1.0
Te Te34 1 0.34225867 0.00838733 0.41909833 1.0
Te Te35 1 0.99161267 0.33387133 0.41909833 1.0
Te Te36 1 0.67505400 0.99946200 0.91423500 1.0
Te Te37 1 0.32440800 0.32494600 0.91423500 1.0
Te Te38 1 0.00053800 0.67559200 0.91423500 1.0
Te Te39 1 0.33279533 0.99107467 0.75243167 1.0
Te Te40 1 0.00892533 0.34172067 0.75243167 1.0
Te Te41 1 0.65827933 0.66720467 0.75243167 1.0
| [
[
6.135150296891786,
4.112679086200682,
4.363954186105055
],
[
3.070953788645286,
2.0586044041412963,
10.616494375666097
],
[
5.773296391973403,
5.3928624760042005,
7.7703576199885
],
[
2.8016589251971937,
3.2915959890941715,
5.623735595010491
],
[
... | [
[
6.671502473282305,
0,
3.2695185558855755
],
[
2.534601612254768,
6.1712834903419775,
3.269518555885576
],
[
0,
0,
8.44141145
]
] | [
70,
70,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.6512 | 0 | 0.043238 | 148 | 148 | [
"Cu",
"Te",
"Yb"
] |
mp-504613 | mp-504613 | Ce3(Si4Ni)2 | # generated using pymatgen
data_Ce3(Si4Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16820142
_cell_length_b 13.16820142
_cell_length_c 4.19367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.11730865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(Si4Ni)2
_chemical_formula_sum 'Ce3 Si8 Ni2'
_cell_volume 223.29771067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.68790000 0.31210000 0.50000000 1
Ce Ce2 1 0.31210000 0.68790000 0.50000000 1
Si Si3 1 0.59524400 0.40475600 0.00000000 1
Si Si4 1 0.40475600 0.59524400 0.00000000 1
Si Si5 1 0.77567400 0.22432600 0.00000000 1
Si Si6 1 0.22432600 0.77567400 0.00000000 1
Si Si7 1 0.90286200 0.09713800 0.50000000 1
Si Si8 1 0.09713800 0.90286200 0.50000000 1
Si Si9 1 0.54526500 0.45473500 0.50000000 1
Si Si10 1 0.45473500 0.54526500 0.50000000 1
Ni Ni11 1 0.86600500 0.13399500 0.00000000 1
Ni Ni12 1 0.13399500 0.86600500 0.00000000 1
| # generated using pymatgen
data_Ce3(Si4Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09329000
_cell_length_b 26.01636200
_cell_length_c 4.19367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(Si4Ni)2
_chemical_formula_sum 'Ce6 Si16 Ni4'
_cell_volume 446.59542134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.81210000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.68790000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.31210000 0.50000000 1.0
Ce Ce5 1 0.50000000 0.18790000 0.50000000 1.0
Si Si6 1 0.50000000 0.90475600 0.00000000 1.0
Si Si7 1 0.00000000 0.59524400 0.00000000 1.0
Si Si8 1 0.50000000 0.72432600 0.00000000 1.0
Si Si9 1 0.00000000 0.77567400 0.00000000 1.0
Si Si10 1 0.50000000 0.59713800 0.50000000 1.0
Si Si11 1 0.00000000 0.90286200 0.50000000 1.0
Si Si12 1 0.50000000 0.95473500 0.50000000 1.0
Si Si13 1 0.00000000 0.54526500 0.50000000 1.0
Si Si14 1 0.00000000 0.40475600 0.00000000 1.0
Si Si15 1 0.50000000 0.09524400 0.00000000 1.0
Si Si16 1 0.00000000 0.22432600 0.00000000 1.0
Si Si17 1 0.50000000 0.27567400 0.00000000 1.0
Si Si18 1 0.00000000 0.09713800 0.50000000 1.0
Si Si19 1 0.50000000 0.40286200 0.50000000 1.0
Si Si20 1 0.00000000 0.45473500 0.50000000 1.0
Si Si21 1 0.50000000 0.04526500 0.50000000 1.0
Ni Ni22 1 0.50000000 0.63399500 0.00000000 1.0
Ni Ni23 1 0.00000000 0.86600500 0.00000000 1.0
Ni Ni24 1 0.00000000 0.13399500 0.00000000 1.0
Ni Ni25 1 0.50000000 0.36600500 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.78155680968419,
2.0968395,
4.51097324507978
],
[
1.2619913945376304,
2.0968395,
8.021035634498329
],
[
2.4068978072738125,
1.773152169893409e-32,
2.12969455956207
],
[
1.6366503969480066,
1.2111369082850746e-31,
10.40231432... | [
[
4.043548204221819,
0,
-0.6361925404218939
],
[
1.605578815274727e-15,
4.193679,
2.5678877820007367e-16
],
[
0,
0,
13.16820142
]
] | [
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.58708 | 0 | 0.044188 | 65 | 65 | [
"Ce",
"Ni",
"Si"
] |
mp-32868 | mp-32868 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43547600
_cell_length_b 4.61998950
_cell_length_c 9.80554151
_cell_angle_alpha 99.78439136
_cell_angle_beta 98.19773345
_cell_angle_gamma 94.86924009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag6 S3'
_cell_volume 194.75748462
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.22566400 0.68136400 0.81591900 1
Ag Ag1 1 0.75602100 0.11712800 0.78254500 1
Ag Ag2 1 0.89427900 0.47546100 0.09742700 1
Ag Ag3 1 0.55999000 0.00844600 0.47178000 1
Ag Ag4 1 0.10190900 0.45094100 0.44606100 1
Ag Ag5 1 0.48715500 0.92971300 0.15878900 1
S S6 1 0.25837600 0.21940800 0.65744600 1
S S7 1 0.60622300 0.53725600 0.31573200 1
S S8 1 0.98538400 0.95528200 0.00430100 1
| # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43547600
_cell_length_b 4.61998950
_cell_length_c 9.80554151
_cell_angle_alpha 99.78439136
_cell_angle_beta 98.19773345
_cell_angle_gamma 94.86924009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag6 S3'
_cell_volume 194.75748478
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.22566400 0.68136400 0.81591900 1.0
Ag Ag1 1 0.75602100 0.11712800 0.78254500 1.0
Ag Ag2 1 0.89427900 0.47546100 0.09742700 1.0
Ag Ag3 1 0.55999000 0.00844600 0.47178000 1.0
Ag Ag4 1 0.10190900 0.45094100 0.44606100 1.0
Ag Ag5 1 0.48715500 0.92971300 0.15878900 1.0
S S6 1 0.25837600 0.21940800 0.65744600 1.0
S S7 1 0.60622300 0.53725600 0.31573200 1.0
S S8 1 0.98538400 0.95528200 0.00430100 1.0
| [
[
0.6436747629758951,
3.082634461937875,
7.322849138693027
],
[
3.259394063598919,
0.5299117788111193,
7.1031691000066735
],
[
3.683865679028077,
2.151085857056499,
0.016437849313395432
],
[
2.45414056818391,
0.03821148558703908,
4.2652595406785885
],
... | [
[
4.3901537400750685,
0,
-0.6324535438124216
],
[
-0.509309107355841,
4.52421093855542,
-0.7851258477022214
],
[
0,
0,
9.80554151
]
] | [
47,
47,
47,
47,
47,
47,
16,
16,
16
] | [
1,
1,
1
] | -0.170199 | 0.6053 | 0.052482 | 1 | 1 | [
"Ag",
"S"
] |
mp-1120739 | mp-1120739 | CaCl2 | # generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76907744
_cell_length_b 4.76907744
_cell_length_c 4.76907744
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca1 Cl2'
_cell_volume 76.69872184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.25000000 0.25000000 0.25000000 1
Cl Cl2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74449400
_cell_length_b 6.74449400
_cell_length_c 6.74449400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca4 Cl8'
_cell_volume 306.79488676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.75000000 0.25000000 0.75000000 1.0
Cl Cl5 1 0.75000000 0.25000000 0.25000000 1.0
Cl Cl6 1 0.75000000 0.75000000 0.25000000 1.0
Cl Cl7 1 0.75000000 0.75000000 0.75000000 1.0
Cl Cl8 1 0.25000000 0.25000000 0.25000000 1.0
Cl Cl9 1 0.25000000 0.25000000 0.75000000 1.0
Cl Cl10 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
4.1301422156552565,
2.920451567954664,
7.153616159999999
],
[
1.3767140718850852,
0.9734838559848872,
2.3845387199999992
]
] | [
[
4.130142215655257,
0,
2.3845387199999997
],
[
1.3767140718850848,
3.8939354239395523,
2.3845387199999992
],
[
0,
0,
4.769077439999999
]
] | [
20,
17,
17
] | [
1,
1,
1
] | -2.749142 | 5.0285 | 0.054356 | 225 | 225 | [
"Ca",
"Cl"
] |
mp-1104669 | mp-1104669 | Ca5Pd2 | # generated using pymatgen
data_Ca5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97442739
_cell_length_b 8.97442739
_cell_length_c 7.68046761
_cell_angle_alpha 83.13658573
_cell_angle_beta 83.13658573
_cell_angle_gamma 43.57384907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pd2
_chemical_formula_sum 'Ca10 Pd4'
_cell_volume 422.83978584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01902900 0.79855300 0.91883400 1
Ca Ca1 1 0.20144700 0.98097100 0.58116600 1
Ca Ca2 1 0.98097100 0.20144700 0.08116600 1
Ca Ca3 1 0.79855300 0.01902900 0.41883400 1
Ca Ca4 1 0.36314300 0.20241700 0.81967300 1
Ca Ca5 1 0.79758300 0.63685700 0.68032700 1
Ca Ca6 1 0.63685700 0.79758300 0.18032700 1
Ca Ca7 1 0.20241700 0.36314300 0.31967300 1
Ca Ca8 1 0.57871100 0.42128900 0.75000000 1
Ca Ca9 1 0.42128900 0.57871100 0.25000000 1
Pd Pd10 1 0.18359900 0.59567500 0.58104900 1
Pd Pd11 1 0.40432500 0.81640100 0.91895100 1
Pd Pd12 1 0.81640100 0.40432500 0.41895100 1
Pd Pd13 1 0.59567500 0.18359900 0.08104900 1
| # generated using pymatgen
data_Ca5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.66677800
_cell_length_b 6.66182400
_cell_length_c 7.68046761
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.39421963
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pd2
_chemical_formula_sum 'Ca20 Pd8'
_cell_volume 845.67957185
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59120900 0.38976200 0.91883400 1.0
Ca Ca1 1 0.90879100 0.88976200 0.58116600 1.0
Ca Ca2 1 0.90879100 0.11023800 0.08116600 1.0
Ca Ca3 1 0.59120900 0.61023800 0.41883400 1.0
Ca Ca4 1 0.71722000 0.91963700 0.81967300 1.0
Ca Ca5 1 0.78278000 0.41963700 0.68032700 1.0
Ca Ca6 1 0.78278000 0.58036300 0.18032700 1.0
Ca Ca7 1 0.71722000 0.08036300 0.31967300 1.0
Ca Ca8 1 0.00000000 0.42128900 0.75000000 1.0
Ca Ca9 1 0.00000000 0.57871100 0.25000000 1.0
Ca Ca10 1 0.09120900 0.88976200 0.91883400 1.0
Ca Ca11 1 0.40879100 0.38976200 0.58116600 1.0
Ca Ca12 1 0.40879100 0.61023800 0.08116600 1.0
Ca Ca13 1 0.09120900 0.11023800 0.41883400 1.0
Ca Ca14 1 0.21722000 0.41963700 0.81967300 1.0
Ca Ca15 1 0.28278000 0.91963700 0.68032700 1.0
Ca Ca16 1 0.28278000 0.08036300 0.18032700 1.0
Ca Ca17 1 0.21722000 0.58036300 0.31967300 1.0
Ca Ca18 1 0.50000000 0.92128900 0.75000000 1.0
Ca Ca19 1 0.50000000 0.07871100 0.25000000 1.0
Pd Pd20 1 0.61036300 0.20603800 0.58104900 1.0
Pd Pd21 1 0.88963700 0.70603800 0.91895100 1.0
Pd Pd22 1 0.88963700 0.29396200 0.41895100 1.0
Pd Pd23 1 0.61036300 0.79396200 0.08104900 1.0
Pd Pd24 1 0.11036300 0.70603800 0.58104900 1.0
Pd Pd25 1 0.38963700 0.20603800 0.91895100 1.0
Pd Pd26 1 0.38963700 0.79396200 0.41895100 1.0
Pd Pd27 1 0.11036300 0.29396200 0.08104900 1.0
| [
[
0.9090567612082164,
6.998389208273123,
0.29566328930788655
],
[
-0.0954972218149483,
4.426507794242767,
6.756863337229065
],
[
4.910050714847987,
0.6182087934041364,
5.288350442300298
],
[
5.914604697871152,
3.1900902074344923,
-1.172849605620879
],
... | [
[
6.185973592282002,
0,
-2.472575523495202
],
[
-0.3668661162257994,
7.616598001677259,
-0.9178381348966138
],
[
0,
0,
8.97442739
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.501367 | 0 | 0 | 15 | 15 | [
"Ca",
"Pd"
] |
mp-30469 | mp-30469 | TlBi2 | # generated using pymatgen
data_TlBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71386454
_cell_length_b 5.71386454
_cell_length_c 3.44765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000624
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBi2
_chemical_formula_sum 'Tl1 Bi2'
_cell_volume 97.47980751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666700 0.33333300 0.50000000 1
Bi Bi2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_TlBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71386454
_cell_length_b 5.71386454
_cell_length_c 3.44765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBi2
_chemical_formula_sum 'Tl1 Bi2'
_cell_volume 97.47981368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.50000000 1.0
Bi Bi2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.7238290000000007,
1.6494505114262397,
2.8569324496392627
],
[
1.7238290000000014,
3.2989010228524793,
3.592785238627519e-7
]
] | [
[
3.447658,
0,
2.111081667127383e-16
],
[
1.894510379542665e-15,
4.948351534278719,
-2.856931731082214
],
[
0,
0,
5.71386454
]
] | [
81,
83,
83
] | [
1,
1,
1
] | -0.016666 | 0 | 0 | 191 | 191 | [
"Tl",
"Bi"
] |
mp-1207234 | mp-1207234 | Yb2GaNi2 | # generated using pymatgen
data_Yb2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09530800
_cell_length_b 5.25661000
_cell_length_c 5.41597247
_cell_angle_alpha 119.03132557
_cell_angle_beta 112.21461124
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaNi2
_chemical_formula_sum 'Yb2 Ga1 Ni2'
_cell_volume 91.91959416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80071800 0.30071800 0.60143600 1
Yb Yb1 1 0.19928200 0.69928200 0.39856400 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.26180300 0.00000000 1
Ni Ni4 1 0.50000000 0.73819700 0.00000000 1
| # generated using pymatgen
data_Yb2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09530800
_cell_length_b 5.25661000
_cell_length_c 8.53976199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaNi2
_chemical_formula_sum 'Yb4 Ga2 Ni4'
_cell_volume 183.83918821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.30071800 1.0
Yb Yb1 1 0.00000000 0.50000000 0.19928200 1.0
Yb Yb2 1 0.00000000 0.50000000 0.80071800 1.0
Yb Yb3 1 0.50000000 0.00000000 0.69928200 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26180300 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73819700 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76180300 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23819700 0.50000000 1.0
| [
[
0.02703903133730296,
3.1303460916017736,
0.06620885405931222
],
[
2.722501604602413,
1.3461685213895138,
1.2504539780656037
],
[
0,
0,
0
],
[
1.6229215351914144,
1.171964955224958,
3.973950659537488
],
[
1.1266191007483015,
3.304549657766329,... | [
[
3.7913304872877864,
0,
-1.5483412902284042
],
[
-1.0417898513480706,
4.476514612991287,
-2.550968348961552
],
[
0,
0,
5.415972471314872
]
] | [
70,
70,
31,
28,
28
] | [
1,
1,
1
] | -0.516512 | 0 | 0 | 71 | 71 | [
"Ga",
"Ni",
"Yb"
] |
mp-1019742 | mp-1019742 | HeSiO2 | # generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14819719
_cell_length_b 9.14819719
_cell_length_c 9.14819738
_cell_angle_alpha 32.96491436
_cell_angle_beta 32.96491436
_cell_angle_gamma 32.96491950
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He4 Si4 O8'
_cell_volume 201.71017725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.67995500 0.67995500 0.67995500 1
He He1 1 0.32004500 0.32004500 0.32004500 1
He He2 1 0.17995500 0.17995500 0.17995500 1
He He3 1 0.82004500 0.82004500 0.82004500 1
Si Si4 1 0.93761700 0.93761700 0.93761700 1
Si Si5 1 0.06238300 0.06238300 0.06238300 1
Si Si6 1 0.43761700 0.43761700 0.43761700 1
Si Si7 1 0.56238300 0.56238300 0.56238300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.69390900 0.25000000 0.80609100 1
O O11 1 0.25000000 0.80609100 0.69390900 1
O O12 1 0.80609100 0.69390900 0.25000000 1
O O13 1 0.30609100 0.75000000 0.19390900 1
O O14 1 0.75000000 0.19390900 0.30609100 1
O O15 1 0.19390900 0.30609100 0.75000000 1
| # generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19108564
_cell_length_b 5.19108564
_cell_length_c 25.92997321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He12 Si12 O24'
_cell_volume 605.13056053
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.66666667 0.33333333 0.01328833 1.0
He He1 1 0.00000000 0.00000000 0.32004500 1.0
He He2 1 0.00000000 0.00000000 0.17995500 1.0
He He3 1 0.66666667 0.33333333 0.15337833 1.0
He He4 1 0.33333333 0.66666667 0.34662167 1.0
He He5 1 0.66666667 0.33333333 0.65337833 1.0
He He6 1 0.66666667 0.33333333 0.51328833 1.0
He He7 1 0.33333333 0.66666667 0.48671167 1.0
He He8 1 0.00000000 0.00000000 0.67995500 1.0
He He9 1 0.33333333 0.66666667 0.98671167 1.0
He He10 1 0.33333333 0.66666667 0.84662167 1.0
He He11 1 0.00000000 1.00000000 0.82004500 1.0
Si Si12 1 0.66666667 0.33333333 0.27095033 1.0
Si Si13 1 0.00000000 0.00000000 0.06238300 1.0
Si Si14 1 0.33333333 0.66666667 0.10428367 1.0
Si Si15 1 0.33333333 0.66666667 0.22904967 1.0
Si Si16 1 0.33333333 0.66666667 0.60428367 1.0
Si Si17 1 0.66666667 0.33333333 0.39571633 1.0
Si Si18 1 0.00000000 0.00000000 0.43761700 1.0
Si Si19 1 0.00000000 0.00000000 0.56238300 1.0
Si Si20 1 0.00000000 0.00000000 0.93761700 1.0
Si Si21 1 0.33333333 0.66666667 0.72904967 1.0
Si Si22 1 0.66666667 0.33333333 0.77095033 1.0
Si Si23 1 0.66666667 0.33333333 0.89571633 1.0
O O24 1 0.00000000 0.00000000 0.00000000 1.0
O O25 1 0.33333333 0.66666667 0.16666667 1.0
O O26 1 0.44390900 0.44390900 0.25000000 1.0
O O27 1 0.00000000 0.55609100 0.25000000 1.0
O O28 1 0.55609100 0.00000000 0.25000000 1.0
O O29 1 0.22275767 0.88942433 0.08333333 1.0
O O30 1 0.66666667 0.77724233 0.08333333 1.0
O O31 1 0.11057567 0.33333333 0.08333333 1.0
O O32 1 0.66666667 0.33333333 0.33333333 1.0
O O33 1 0.00000000 0.00000000 0.50000000 1.0
O O34 1 0.11057567 0.77724233 0.58333333 1.0
O O35 1 0.66666667 0.88942433 0.58333333 1.0
O O36 1 0.22275767 0.33333333 0.58333333 1.0
O O37 1 0.88942433 0.22275767 0.41666667 1.0
O O38 1 0.33333333 0.11057567 0.41666667 1.0
O O39 1 0.77724233 0.66666667 0.41666667 1.0
O O40 1 0.33333333 0.66666667 0.66666667 1.0
O O41 1 0.66666667 0.33333333 0.83333333 1.0
O O42 1 0.77724233 0.11057567 0.91666667 1.0
O O43 1 0.33333333 0.22275767 0.91666667 1.0
O O44 1 0.88942433 0.66666667 0.91666667 1.0
O O45 1 0.55609100 0.55609100 0.75000000 1.0
O O46 1 0.00000000 0.44390900 0.75000000 1.0
O O47 1 0.44390900 0.00000000 0.75000000 1.0
| [
[
4.928829562702904,
3.011882104619925,
10.786412609301117
],
[
2.3199289032292594,
1.4176494152893704,
1.3074328177826111
],
[
1.3044503297368226,
0.7971163446652774,
4.7394898957592515
],
[
5.944308136195341,
3.6324151752440175,
7.354355531324473
],
... | [
[
4.977766132121563,
0,
1.4728240235418637
],
[
2.2709923338106,
4.429531519909295,
1.472824023541864
],
[
0,
0,
9.14819738
]
] | [
2,
2,
2,
2,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.427703 | 6.5469 | 0.022682 | 167 | 167 | [
"He",
"O",
"Si"
] |
mp-756191 | mp-756191 | Mn5CuO12 | # generated using pymatgen
data_Mn5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06899170
_cell_length_b 5.08133009
_cell_length_c 9.66626272
_cell_angle_alpha 90.07043847
_cell_angle_beta 90.14121659
_cell_angle_gamma 60.08028958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5CuO12
_chemical_formula_sum 'Mn5 Cu1 O12'
_cell_volume 215.79316957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16660100 0.66679800 0.50000000 1
Mn Mn1 1 0.66693200 0.66613700 0.00000000 1
Mn Mn2 1 0.33306800 0.33386300 0.00000000 1
Mn Mn3 1 0.83339900 0.33320200 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00041800 0.66301500 0.09990500 1
O O7 1 0.33656700 0.66301500 0.90009500 1
O O8 1 0.16644200 0.33337200 0.40069500 1
O O9 1 0.49981400 0.66662800 0.40069500 1
O O10 1 0.50018600 0.33337200 0.59930500 1
O O11 1 0.16701400 0.00000000 0.59920200 1
O O12 1 0.83355800 0.66662800 0.59930500 1
O O13 1 0.66343300 0.33698500 0.09990500 1
O O14 1 0.33357900 0.00000000 0.09875400 1
O O15 1 0.99958200 0.33698500 0.90009500 1
O O16 1 0.66642000 0.00000000 0.90124600 1
O O17 1 0.83298600 0.00000000 0.40079800 1
| # generated using pymatgen
data_Mn5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06899170
_cell_length_b 8.80823380
_cell_length_c 9.66626272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14121659
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5CuO12
_chemical_formula_sum 'Mn10 Cu2 O24'
_cell_volume 431.58633888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66660100 0.50000000 1.0
Mn Mn1 1 0.00000000 0.66693150 0.00000000 1.0
Mn Mn2 1 0.50000000 0.83306850 0.00000000 1.0
Mn Mn3 1 0.00000000 0.83339900 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.16660100 0.50000000 1.0
Mn Mn6 1 0.50000000 0.16693150 0.00000000 1.0
Mn Mn7 1 0.00000000 0.33306850 0.00000000 1.0
Mn Mn8 1 0.50000000 0.33339900 0.50000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.66807450 0.66849250 0.90009500 1.0
O O13 1 0.33192550 0.66849250 0.09990500 1.0
O O14 1 0.66687200 0.83331400 0.59930500 1.0
O O15 1 0.16687200 0.66668600 0.59930500 1.0
O O16 1 0.33312800 0.83331400 0.40069500 1.0
O O17 1 0.83298600 0.00000000 0.40079800 1.0
O O18 1 0.83312800 0.66668600 0.40069500 1.0
O O19 1 0.16807450 0.83150750 0.90009500 1.0
O O20 1 0.66642100 0.00000000 0.90124600 1.0
O O21 1 0.83192550 0.83150750 0.09990500 1.0
O O22 1 0.33357900 0.00000000 0.09875400 1.0
O O23 1 0.16701400 0.00000000 0.59920200 1.0
O O24 1 0.16807450 0.16849250 0.90009500 1.0
O O25 1 0.83192550 0.16849250 0.09990500 1.0
O O26 1 0.16687200 0.33331400 0.59930500 1.0
O O27 1 0.66687200 0.16668600 0.59930500 1.0
O O28 1 0.83312800 0.33331400 0.40069500 1.0
O O29 1 0.33298600 0.50000000 0.40079800 1.0
O O30 1 0.33312800 0.16668600 0.40069500 1.0
O O31 1 0.66807450 0.33150750 0.90009500 1.0
O O32 1 0.16642100 0.50000000 0.90124600 1.0
O O33 1 0.33192550 0.33150750 0.09990500 1.0
O O34 1 0.83357900 0.50000000 0.09875400 1.0
O O35 1 0.66701400 0.50000000 0.59920200 1.0
| [
[
2.5344882311368164,
2.9366563404025334,
4.826884509212084
],
[
5.068978917375515,
2.9337452191319144,
-0.012493608476761791
],
[
2.534485657050026,
1.4703716804426694,
-0.0062467949865084235
],
[
5.068976343288724,
1.4674605591720504,
4.820637807324647
... | [
[
5.068976303658329,
0,
-0.012493503080956399
],
[
2.534488270767212,
4.404116899574584,
-0.0062469003823138166
],
[
0,
0,
9.66626272
]
] | [
25,
25,
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.557574 | 0 | 0.062997 | 12 | 12 | [
"Cu",
"Mn",
"O"
] |
mp-1272202 | mp-1272202 | FeMoClO4 | # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54171362
_cell_length_b 6.75098197
_cell_length_c 6.75053021
_cell_angle_alpha 90.06780495
_cell_angle_beta 89.99843568
_cell_angle_gamma 89.94490051
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 252.55060111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26752500 0.24982700 0.25000700 1
Fe Fe1 1 0.75259400 0.75138000 0.74916500 1
Mo Mo2 1 0.99507300 0.25041300 0.75012300 1
Mo Mo3 1 0.99526700 0.74983300 0.24971700 1
Cl Cl4 1 0.67011400 0.24978200 0.25007400 1
Cl Cl5 1 0.34438100 0.74924600 0.75052800 1
O O6 1 0.18527300 0.96442200 0.25012600 1
O O7 1 0.18569500 0.53550000 0.24996400 1
O O8 1 0.18506500 0.25025300 0.53555600 1
O O9 1 0.18532300 0.24958200 0.96441700 1
O O10 1 0.80805300 0.74954000 0.46721700 1
O O11 1 0.80791000 0.03293800 0.75024500 1
O O12 1 0.80894400 0.74921800 0.03220300 1
O O13 1 0.80878300 0.46806500 0.75065800 1
| # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75075609
_cell_length_b 6.75075609
_cell_length_c 5.54171362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 252.55089544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.73247500 1.0
Fe Fe1 1 0.00000000 0.00000000 0.24740600 1.0
Mo Mo2 1 0.50000000 0.00000000 0.00492700 1.0
Mo Mo3 1 0.00000000 0.50000000 0.00492700 1.0
Cl Cl4 1 0.50000000 0.50000000 0.32988600 1.0
Cl Cl5 1 0.00000000 0.00000000 0.65561900 1.0
O O6 1 0.78540500 0.50000000 0.81472700 1.0
O O7 1 0.21459500 0.50000000 0.81472700 1.0
O O8 1 0.50000000 0.21459500 0.81472700 1.0
O O9 1 0.50000000 0.78540500 0.81472700 1.0
O O10 1 0.00000000 0.28279000 0.19194700 1.0
O O11 1 0.71721000 0.00000000 0.19194700 1.0
O O12 1 0.00000000 0.71721000 0.19194700 1.0
O O13 1 0.28279000 0.00000000 0.19194700 1.0
| [
[
4.0593087973628,
5.062846856525892,
5.062316490387561
],
[
1.3711007234909236,
1.6932680588441122,
1.677743786913838
],
[
0.02735198405387084,
1.6868010554340105,
5.058478384926402
],
[
0.02637296463278648,
5.064804508915172,
1.6829043381341364
],
[
... | [
[
5.541711057499593,
0,
0.0053292851536159355
],
[
0.0001919891529467738,
6.750525480272339,
-0.00798870807613356
],
[
0,
0,
6.75098197
]
] | [
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.737962 | 2.0568 | 0.025873 | 99 | 99 | [
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1101830 | mp-1101830 | Yb3Ga8 | # generated using pymatgen
data_Yb3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19561700
_cell_length_b 4.31360400
_cell_length_c 13.31739415
_cell_angle_alpha 99.32031742
_cell_angle_beta 99.06320858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga8
_chemical_formula_sum 'Yb3 Ga8'
_cell_volume 234.78949963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14908800 0.64908800 0.29817600 1
Yb Yb1 1 0.85091200 0.35091200 0.70182400 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.74983900 0.74983900 0.49967800 1
Ga Ga4 1 0.25016100 0.25016100 0.50032200 1
Ga Ga5 1 0.40511700 0.90511700 0.81023400 1
Ga Ga6 1 0.59488300 0.09488300 0.18976600 1
Ga Ga7 1 0.30918000 0.80918000 0.61836100 1
Ga Ga8 1 0.69082000 0.19082000 0.38163900 1
Ga Ga9 1 0.54855600 0.54855600 0.09711200 1
Ga Ga10 1 0.45144400 0.45144400 0.90288800 1
| # generated using pymatgen
data_Yb3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19561700
_cell_length_b 4.31360400
_cell_length_c 25.94612799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga8
_chemical_formula_sum 'Yb6 Ga16'
_cell_volume 469.57899916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.14908800 1.0
Yb Yb1 1 0.50000000 0.00000000 0.35091200 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.64908800 1.0
Yb Yb4 1 0.00000000 0.50000000 0.85091200 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.24983900 1.0
Ga Ga7 1 0.00000000 0.00000000 0.25016100 1.0
Ga Ga8 1 0.00000000 0.50000000 0.40511700 1.0
Ga Ga9 1 0.50000000 0.00000000 0.09488300 1.0
Ga Ga10 1 0.00000000 0.50000000 0.30918050 1.0
Ga Ga11 1 0.50000000 0.00000000 0.19081950 1.0
Ga Ga12 1 0.50000000 0.50000000 0.04855600 1.0
Ga Ga13 1 0.00000000 0.00000000 0.45144400 1.0
Ga Ga14 1 0.00000000 0.00000000 0.74983900 1.0
Ga Ga15 1 0.50000000 0.50000000 0.75016100 1.0
Ga Ga16 1 0.50000000 0.00000000 0.90511700 1.0
Ga Ga17 1 0.00000000 0.50000000 0.59488300 1.0
Ga Ga18 1 0.50000000 0.00000000 0.80918050 1.0
Ga Ga19 1 0.00000000 0.50000000 0.69081950 1.0
Ga Ga20 1 0.00000000 0.00000000 0.54855600 1.0
Ga Ga21 1 0.50000000 0.50000000 0.95144400 1.0
| [
[
3.4864237068024586,
1.4932001603853058,
8.538941661586883
],
[
0.5453734596173094,
2.7619981810373466,
3.4189378091214695
],
[
0,
0,
0
],
[
1.0085984109487354,
1.0644846722886325,
6.322887724257529
],
[
3.023198755471032,
3.19071366913402,
... | [
[
4.14323539907953,
0,
-0.6609103104834184
],
[
-0.11143823265976248,
4.255198341422652,
-0.6986043689181815
],
[
0,
0,
13.317394150109951
]
] | [
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.485278 | 0 | 0.03498 | 71 | 71 | [
"Ga",
"Yb"
] |
mp-863654 | mp-863654 | Pm2CdSi | # generated using pymatgen
data_Pm2CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24547932
_cell_length_b 5.24547932
_cell_length_c 5.24547932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdSi
_chemical_formula_sum 'Pm2 Cd1 Si1'
_cell_volume 102.05646952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41822800
_cell_length_b 7.41822800
_cell_length_c 7.41822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdSi
_chemical_formula_sum 'Pm8 Cd4 Si4'
_cell_volume 408.22587732
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.542718346145922,
3.2121869475803195,
7.868218979999998
],
[
1.5142394487153072,
1.070728982526773,
2.6227396599999993
],
[
3.0284788974306154,
2.141457965053546,
5.2454793199999985
],
[
0,
0,
0
]
] | [
[
4.542718346145923,
0,
2.6227396599999997
],
[
1.5142394487153066,
4.282915930107094,
2.6227396599999993
],
[
0,
0,
5.245479319999999
]
] | [
61,
61,
48,
14
] | [
1,
1,
1
] | -0.374223 | 0 | 0 | 225 | 225 | [
"Pm",
"Cd",
"Si"
] |
mp-1094600 | mp-1094600 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88579166
_cell_length_b 5.88579166
_cell_length_c 7.37704918
_cell_angle_alpha 75.29884993
_cell_angle_beta 75.29884993
_cell_angle_gamma 31.57851631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.09017300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52773100 0.52773100 0.19527500 1
Li Li1 1 0.47226900 0.47226900 0.80472500 1
Mg Mg2 1 0.80824900 0.80824900 0.13560800 1
Mg Mg3 1 0.13869300 0.13869300 0.47113200 1
Mg Mg4 1 0.86130700 0.86130700 0.52886800 1
Mg Mg5 1 0.19175100 0.19175100 0.86439200 1
| # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.32742999
_cell_length_b 3.20304600
_cell_length_c 7.37704918
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.29138867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 258.18034558
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52773100 0.00000000 0.80472500 1.0
Li Li1 1 0.97226900 0.50000000 0.19527500 1.0
Li Li2 1 0.02773100 0.50000000 0.80472500 1.0
Li Li3 1 0.47226900 0.00000000 0.19527500 1.0
Mg Mg4 1 0.80824900 0.00000000 0.86439200 1.0
Mg Mg5 1 0.63869300 0.50000000 0.52886800 1.0
Mg Mg6 1 0.86130700 0.00000000 0.47113200 1.0
Mg Mg7 1 0.69175100 0.50000000 0.13560800 1.0
Mg Mg8 1 0.30824900 0.50000000 0.86439200 1.0
Mg Mg9 1 0.13869300 0.00000000 0.52886800 1.0
Mg Mg10 1 0.36130700 0.50000000 0.47113200 1.0
Mg Mg11 1 0.19175100 0.00000000 0.13560800 1.0
| [
[
3.82860574799614e-16,
5.160202713190152,
0.02971512677219532
],
[
1.6015229988903636,
0.3030001576209239,
5.8536533841045895
],
[
7.635633678368333e-16,
2.095149227361789,
0.4275573612313488
],
[
1.6015229988903632,
3.9477868792882744,
2.3962093712339567... | [
[
3.2030459977807264,
0,
1.9613000143519535e-16
],
[
-1.6015229988903632,
5.463202870811076,
-1.4936806691232163
],
[
0,
0,
7.37704918
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.029371 | 0 | 0.027993 | 12 | 12 | [
"Li",
"Mg"
] |
mp-1008224 | mp-1008224 | CrCo2Si | # generated using pymatgen
data_CrCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98492289
_cell_length_b 3.98492289
_cell_length_c 3.98492289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Si
_chemical_formula_sum 'Cr1 Co2 Si1'
_cell_volume 44.74502645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CrCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63553200
_cell_length_b 5.63553200
_cell_length_c 5.63553200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Si
_chemical_formula_sum 'Cr4 Co8 Si4'
_cell_volume 178.98010543
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.75000000 1.0
Co Co5 1 0.75000000 0.25000000 0.25000000 1.0
Co Co6 1 0.75000000 0.75000000 0.25000000 1.0
Co Co7 1 0.75000000 0.75000000 0.75000000 1.0
Co Co8 1 0.25000000 0.25000000 0.25000000 1.0
Co Co9 1 0.25000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.4510444548621027,
2.4402569362092246,
5.977384335
],
[
1.1503481516207021,
0.8134189787364073,
1.9924614449999998
],
[
2.300696303241402,
1.6268379574728158,
3.9849228900000004
]
] | [
[
3.451044454862102,
0,
1.9924614450000004
],
[
1.1503481516207008,
3.2536759149456325,
1.9924614450000002
],
[
0,
0,
3.98492289
]
] | [
24,
27,
27,
14
] | [
1,
1,
1
] | -0.306697 | 0 | 0.018481 | 225 | 225 | [
"Cr",
"Co",
"Si"
] |
mp-23060 | mp-23060 | Cs2PtI6 | # generated using pymatgen
data_Cs2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30012688
_cell_length_b 8.30012688
_cell_length_c 8.30012688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtI6
_chemical_formula_sum 'Cs2 Pt1 I6'
_cell_volume 404.33300701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.23128600 0.76871400 0.23128600 1
I I4 1 0.76871400 0.23128600 0.23128600 1
I I5 1 0.23128600 0.23128600 0.76871400 1
I I6 1 0.76871400 0.23128600 0.76871400 1
I I7 1 0.76871400 0.76871400 0.23128600 1
I I8 1 0.23128600 0.76871400 0.76871400 1
| # generated using pymatgen
data_Cs2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.73815200
_cell_length_b 11.73815200
_cell_length_c 11.73815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtI6
_chemical_formula_sum 'Cs8 Pt4 I24'
_cell_volume 1617.33202935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
I I12 1 0.00000000 0.50000000 0.73128600 1.0
I I13 1 0.00000000 0.23128600 0.00000000 1.0
I I14 1 0.73128600 0.50000000 0.00000000 1.0
I I15 1 0.00000000 0.50000000 0.26871400 1.0
I I16 1 0.76871400 0.00000000 0.00000000 1.0
I I17 1 0.00000000 0.76871400 0.00000000 1.0
I I18 1 0.00000000 0.00000000 0.23128600 1.0
I I19 1 0.00000000 0.73128600 0.50000000 1.0
I I20 1 0.73128600 0.00000000 0.50000000 1.0
I I21 1 0.00000000 0.00000000 0.76871400 1.0
I I22 1 0.76871400 0.50000000 0.50000000 1.0
I I23 1 0.00000000 0.26871400 0.50000000 1.0
I I24 1 0.50000000 0.50000000 0.23128600 1.0
I I25 1 0.50000000 0.23128600 0.50000000 1.0
I I26 1 0.23128600 0.50000000 0.50000000 1.0
I I27 1 0.50000000 0.50000000 0.76871400 1.0
I I28 1 0.26871400 0.00000000 0.50000000 1.0
I I29 1 0.50000000 0.76871400 0.50000000 1.0
I I30 1 0.50000000 0.00000000 0.73128600 1.0
I I31 1 0.50000000 0.73128600 0.00000000 1.0
I I32 1 0.23128600 0.00000000 0.00000000 1.0
I I33 1 0.50000000 0.00000000 0.26871400 1.0
I I34 1 0.26871400 0.50000000 0.00000000 1.0
I I35 1 0.50000000 0.26871400 0.00000000 1.0
| [
[
2.396040244238025,
1.6942563046965802,
4.150063440000003
],
[
7.188120732714074,
5.082768914089737,
12.450190320000003
],
[
0,
0,
0
],
[
3.504381372095695,
5.209594164034104,
10.530487174432322
],
[
3.504381372095697,
5.209594164034104,
6... | [
[
7.188120732714073,
0,
4.150063440000001
],
[
2.3960402442380246,
6.7770252187863145,
4.150063440000001
],
[
0,
0,
8.30012688
]
] | [
55,
55,
78,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.073388 | 0.902 | 0 | 225 | 225 | [
"Cs",
"Pt",
"I"
] |
mp-1228429 | mp-1228429 | Ba2Fe4AsP3 | # generated using pymatgen
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81582443
_cell_length_b 6.81582443
_cell_length_c 5.46403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.79107794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe4AsP3
_chemical_formula_sum 'Ba2 Fe4 As1 P3'
_cell_volume 186.27267523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49716600 0.50283400 0.50000000 1
Ba Ba1 1 0.99761900 0.00238100 0.00000000 1
Fe Fe2 1 0.50475700 0.00223000 0.24623200 1
Fe Fe3 1 0.99777000 0.49524300 0.75376800 1
Fe Fe4 1 0.99777000 0.49524300 0.24623200 1
Fe Fe5 1 0.50475700 0.00223000 0.75376800 1
As As6 1 0.15129400 0.84870600 0.50000000 1
P P7 1 0.66273700 0.33726300 0.00000000 1
P P8 1 0.33649100 0.66350900 0.00000000 1
P P9 1 0.83554000 0.16446000 0.50000000 1
| # generated using pymatgen
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45839000
_cell_length_b 12.49111001
_cell_length_c 5.46403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe4AsP3
_chemical_formula_sum 'Ba4 Fe8 As2 P6'
_cell_volume 372.54535090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50283400 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50238100 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00283400 0.50000000 1.0
Ba Ba3 1 0.00000000 0.00238100 0.00000000 1.0
Fe Fe4 1 0.25349350 0.74873650 0.24623200 1.0
Fe Fe5 1 0.74650650 0.74873650 0.75376800 1.0
Fe Fe6 1 0.74650650 0.74873650 0.24623200 1.0
Fe Fe7 1 0.25349350 0.74873650 0.75376800 1.0
Fe Fe8 1 0.75349350 0.24873650 0.24623200 1.0
Fe Fe9 1 0.24650650 0.24873650 0.75376800 1.0
Fe Fe10 1 0.24650650 0.24873650 0.24623200 1.0
Fe Fe11 1 0.75349350 0.24873650 0.75376800 1.0
As As12 1 0.00000000 0.84870600 0.50000000 1.0
As As13 1 0.50000000 0.34870600 0.50000000 1.0
P P14 1 0.50000000 0.83726300 0.00000000 1.0
P P15 1 0.00000000 0.66350900 0.00000000 1.0
P P16 1 0.50000000 0.66446000 0.50000000 1.0
P P17 1 0.00000000 0.33726300 0.00000000 1.0
P P18 1 0.50000000 0.16350900 0.00000000 1.0
P P19 1 0.00000000 0.16446000 0.50000000 1.0
| [
[
2.4866726981963803,
2.732018,
5.690561173872957
],
[
4.989785967869836,
5.464036,
4.602920914045982
],
[
2.5246405649692663,
1.345420512352,
2.321913366417123
],
[
4.990541223815391,
4.1186154876479995,
1.2443592100765455
],
[
4.99054122381539,
... | [
[
5.00169500367358,
0,
-2.1856505940828694
],
[
2.0919437199410014e-15,
5.464036,
3.3457570989129535e-16
],
[
0,
0,
6.81582443
]
] | [
56,
56,
26,
26,
26,
26,
33,
15,
15,
15
] | [
1,
1,
1
] | -0.740668 | 0 | 0.008938 | 38 | 38 | [
"As",
"Ba",
"Fe",
"P"
] |
mp-1218457 | mp-1218457 | Sr4ZrTi3O12 | # generated using pymatgen
data_Sr4ZrTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02813100
_cell_length_b 4.02813100
_cell_length_c 15.99857600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4ZrTi3O12
_chemical_formula_sum 'Sr4 Zr1 Ti3 O12'
_cell_volume 259.59032406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.86355600 1
Sr Sr1 1 0.50000000 0.50000000 0.62198300 1
Sr Sr2 1 0.50000000 0.50000000 0.37801700 1
Sr Sr3 1 0.50000000 0.50000000 0.13644400 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.74535900 1
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.25464100 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.00000000 0.74522500 1
O O10 1 0.50000000 0.00000000 0.50000000 1
O O11 1 0.50000000 0.00000000 0.25477500 1
O O12 1 0.00000000 0.50000000 0.74522500 1
O O13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.00000000 0.50000000 0.25477500 1
O O15 1 0.00000000 0.50000000 0.00000000 1
O O16 1 0.00000000 0.00000000 0.86566800 1
O O17 1 0.00000000 0.00000000 0.62227400 1
O O18 1 0.00000000 0.00000000 0.37772600 1
O O19 1 0.00000000 0.00000000 0.13433200 1
| # generated using pymatgen
data_Sr4ZrTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02813100
_cell_length_b 4.02813100
_cell_length_c 15.99857600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4ZrTi3O12
_chemical_formula_sum 'Sr4 Zr1 Ti3 O12'
_cell_volume 259.59032406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.86355600 1.0
Sr Sr1 1 0.50000000 0.50000000 0.62198300 1.0
Sr Sr2 1 0.50000000 0.50000000 0.37801700 1.0
Sr Sr3 1 0.50000000 0.50000000 0.13644400 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.74535900 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.25464100 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.74522500 1.0
O O10 1 0.50000000 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.25477500 1.0
O O12 1 0.00000000 0.50000000 0.74522500 1.0
O O13 1 0.00000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.25477500 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.86566800 1.0
O O17 1 0.00000000 0.00000000 0.62227400 1.0
O O18 1 0.00000000 0.00000000 0.37772600 1.0
O O19 1 0.00000000 0.00000000 0.13433200 1.0
| [
[
2.0140655,
2.0140655,
13.815666296256
],
[
2.0140655,
2.0140655,
9.950842296208
],
[
2.0140655,
2.0140655,
6.047733703792
],
[
2.0140655,
2.0140655,
2.1829097037440004
],
[
0,
0,
0
],
[
0,
0,
11.924682608784
],
[
0... | [
[
4.028131,
0,
2.4665188678481134e-16
],
[
-2.4665188678481134e-16,
4.028131,
2.4665188678481134e-16
],
[
0,
0,
15.998576
]
] | [
38,
38,
38,
38,
40,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.542866 | 1.7402 | 0.036882 | 123 | 123 | [
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1221873 | mp-1221873 | Mn3V2Ga2Co | # generated using pymatgen
data_Mn3V2Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08665717
_cell_length_b 4.08665717
_cell_length_c 7.08430269
_cell_angle_alpha 73.23598756
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Ga2Co
_chemical_formula_sum 'Mn3 V2 Ga2 Co1'
_cell_volume 96.61262525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50013700 0.00027400 0.49958800 1
Mn Mn1 1 0.24938900 0.49877900 0.25183200 1
Mn Mn2 1 0.75040100 0.50080200 0.74879700 1
V V3 1 0.87405200 0.74810300 0.37784500 1
V V4 1 0.37606000 0.75211900 0.87182100 1
Ga Ga5 1 0.62566500 0.25133000 0.12300500 1
Ga Ga6 1 0.12430500 0.24861000 0.62708500 1
Co Co7 1 0.99999100 0.99998200 0.00002700 1
| # generated using pymatgen
data_Mn3V2Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08665717
_cell_length_b 4.08665717
_cell_length_c 20.03955591
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Ga2Co
_chemical_formula_sum 'Mn9 V6 Ga6 Co3'
_cell_volume 289.83787513
_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
Mn Mn0 1 0.33333333 0.66666667 0.16652933 1.0
Mn Mn1 1 0.66666667 0.33333333 0.08394400 1.0
Mn Mn2 1 0.00000000 0.00000000 0.24959900 1.0
Mn Mn3 1 0.00000000 0.00000000 0.49986267 1.0
Mn Mn4 1 0.33333333 0.66666667 0.41727733 1.0
Mn Mn5 1 0.66666667 0.33333333 0.58293233 1.0
Mn Mn6 1 0.66666667 0.33333333 0.83319600 1.0
Mn Mn7 1 0.00000000 0.00000000 0.75061067 1.0
Mn Mn8 1 0.33333333 0.66666667 0.91626567 1.0
V V9 1 0.00000000 0.00000000 0.12594833 1.0
V V10 1 0.33333333 0.66666667 0.29060700 1.0
V V11 1 0.66666667 0.33333333 0.45928167 1.0
V V12 1 0.00000000 0.00000000 0.62394033 1.0
V V13 1 0.33333333 0.66666667 0.79261500 1.0
V V14 1 0.66666667 0.33333333 0.95727367 1.0
Ga Ga15 1 0.33333333 0.66666667 0.04100167 1.0
Ga Ga16 1 0.66666667 0.33333333 0.20902833 1.0
Ga Ga17 1 0.00000000 0.00000000 0.37433500 1.0
Ga Ga18 1 0.33333333 0.66666667 0.54236167 1.0
Ga Ga19 1 0.66666667 0.33333333 0.70766833 1.0
Ga Ga20 1 0.00000000 0.00000000 0.87569500 1.0
Co Co21 1 0.00000000 0.00000000 0.00000900 1.0
Co Co22 1 0.66666667 0.33333333 0.33334233 1.0
Co Co23 1 0.33333333 0.66666667 0.66667567 1.0
| [
[
2.845182637656211,
1.7421293216712004,
4.7234622806308275
],
[
4.272425510037968,
2.616036174190967,
7.069762312515588
],
[
1.4207007076972626,
0.8699058273163045,
2.3680109330819046
],
[
0.716889317499021,
0.43895916668200347,
4.7044494521499765
],
... | [
[
3.9129777141641986,
0,
1.1787163499191555
],
[
1.7789549766609367,
3.485213591866571,
1.1787163506095106
],
[
0,
0,
7.084302689309643
]
] | [
25,
25,
25,
23,
23,
31,
31,
27
] | [
1,
1,
1
] | -0.258372 | 0 | 0.010366 | 160 | 160 | [
"Co",
"Ga",
"Mn",
"V"
] |
mp-1105305 | mp-1105305 | NdMn3V4O12 | # generated using pymatgen
data_NdMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55915516
_cell_length_b 6.55915516
_cell_length_c 6.55915516
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn3V4O12
_chemical_formula_sum 'Nd1 Mn3 V4 O12'
_cell_volume 217.23101108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.29637600 0.10798500 0.81161000 1
O O9 1 0.70362400 0.89201400 0.18839000 1
O O10 1 0.70362400 0.51523400 0.81161000 1
O O11 1 0.29637600 0.48476600 0.18839000 1
O O12 1 0.10798500 0.81161000 0.29637600 1
O O13 1 0.89201400 0.18839000 0.70362400 1
O O14 1 0.51523400 0.81161000 0.70362400 1
O O15 1 0.48476600 0.18839000 0.29637600 1
O O16 1 0.81161000 0.29637600 0.10798500 1
O O17 1 0.18839000 0.70362400 0.89201400 1
O O18 1 0.81161000 0.70362400 0.51523400 1
O O19 1 0.18839000 0.29637600 0.48476600 1
| # generated using pymatgen
data_NdMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57385999
_cell_length_b 7.57385999
_cell_length_c 7.57385999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn3V4O12
_chemical_formula_sum 'Nd2 Mn6 V8 O24'
_cell_volume 434.46202131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1.0
V V8 1 0.25000000 0.75000000 0.25000000 1.0
V V9 1 0.25000000 0.25000000 0.75000000 1.0
V V10 1 0.75000000 0.25000000 0.25000000 1.0
V V11 1 0.25000000 0.25000000 0.25000000 1.0
V V12 1 0.75000000 0.25000000 0.75000000 1.0
V V13 1 0.75000000 0.75000000 0.25000000 1.0
V V14 1 0.25000000 0.75000000 0.75000000 1.0
V V15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.50000000 0.79637550 0.31160950 1.0
O O17 1 0.00000000 0.70362450 0.18839050 1.0
O O18 1 0.50000000 0.20362450 0.31160950 1.0
O O19 1 0.00000000 0.29637550 0.18839050 1.0
O O20 1 0.79637550 0.31160950 0.50000000 1.0
O O21 1 0.70362450 0.18839050 0.00000000 1.0
O O22 1 0.20362450 0.31160950 0.50000000 1.0
O O23 1 0.29637550 0.18839050 0.00000000 1.0
O O24 1 0.31160950 0.50000000 0.79637550 1.0
O O25 1 0.18839050 0.00000000 0.70362450 1.0
O O26 1 0.31160950 0.50000000 0.20362450 1.0
O O27 1 0.18839050 0.00000000 0.29637550 1.0
O O28 1 0.00000000 0.29637550 0.81160950 1.0
O O29 1 0.50000000 0.20362450 0.68839050 1.0
O O30 1 0.00000000 0.70362450 0.81160950 1.0
O O31 1 0.50000000 0.79637550 0.68839050 1.0
O O32 1 0.29637550 0.81160950 0.00000000 1.0
O O33 1 0.20362450 0.68839050 0.50000000 1.0
O O34 1 0.70362450 0.81160950 0.00000000 1.0
O O35 1 0.79637550 0.68839050 0.50000000 1.0
O O36 1 0.81160950 0.00000000 0.29637550 1.0
O O37 1 0.68839050 0.50000000 0.20362450 1.0
O O38 1 0.81160950 0.00000000 0.70362450 1.0
O O39 1 0.68839050 0.50000000 0.79637550 1.0
| [
[
0,
0,
0
],
[
1.5460076977967958,
2.6777638808830235,
4.372770106424323
],
[
-8.881784197001252e-16,
5.355527761766047,
-4.440892098500626e-16
],
[
4.638023093390388,
2.677763880883023,
-7.270321322280871e-10
],
[
1.5460076977967958,
2.6777638... | [
[
6.184030791187185,
0,
-2.1863850543027086
],
[
-3.0920153955935934,
5.355527761766047,
-2.186385052848646
],
[
0,
0,
6.5591551599999995
]
] | [
60,
25,
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.500969 | 0 | 0.067793 | 204 | 204 | [
"Mn",
"Nd",
"O",
"V"
] |
mp-1209139 | mp-1209139 | Sb4Te7Pb | # generated using pymatgen
data_Sb4Te7Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38042806
_cell_length_b 4.38042806
_cell_length_c 24.15756500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4Te7Pb
_chemical_formula_sum 'Sb4 Te7 Pb1'
_cell_volume 401.43652951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.33333300 0.66666700 0.08061000 1
Sb Sb1 1 0.66666700 0.33333300 0.91939000 1
Sb Sb2 1 0.33333300 0.66666700 0.33403200 1
Sb Sb3 1 0.66666700 0.33333300 0.66596800 1
Te Te4 1 0.33333300 0.66666700 0.58439600 1
Te Te5 1 0.66666700 0.33333300 0.41560400 1
Te Te6 1 0.33333300 0.66666700 0.84966700 1
Te Te7 1 0.66666700 0.33333300 0.15033300 1
Te Te8 1 0.00000000 0.00000000 0.26520300 1
Te Te9 1 0.00000000 0.00000000 0.73479700 1
Te Te10 1 0.00000000 0.00000000 0.00000000 1
Pb Pb11 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Sb4Te7Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38042806
_cell_length_b 4.38042806
_cell_length_c 24.15756500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4Te7Pb
_chemical_formula_sum 'Sb4 Te7 Pb1'
_cell_volume 401.43653283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.33333333 0.66666667 0.08061000 1.0
Sb Sb1 1 0.66666667 0.33333333 0.91939000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.33403200 1.0
Sb Sb3 1 0.66666667 0.33333333 0.66596800 1.0
Te Te4 1 0.33333333 0.66666667 0.58439600 1.0
Te Te5 1 0.66666667 0.33333333 0.41560400 1.0
Te Te6 1 0.33333333 0.66666667 0.84966700 1.0
Te Te7 1 0.66666667 0.33333333 0.15033300 1.0
Te Te8 1 0.00000000 0.00000000 0.26520300 1.0
Te Te9 1 0.00000000 0.00000000 0.73479700 1.0
Te Te10 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.1902139985501807,
1.2645206658559158,
22.210223685350005
],
[
5.993620425524868e-17,
2.5290413317118317,
1.9473413146500025
],
[
2.1902139985501807,
1.2645206658559158,
16.088165247920003
],
[
5.993620425524868e-17,
2.5290413317118317,
8.06939975208
... | [
[
4.380427997100361,
0,
1.2408742602959161e-15
],
[
-2.1902139985501803,
3.793561997567747,
2.682238601287125e-16
],
[
0,
0,
24.157565
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.413882 | 0.4956 | 0.008245 | 164 | 164 | [
"Pb",
"Sb",
"Te"
] |
mp-29362 | mp-29362 | GaCuCl4 | # generated using pymatgen
data_GaCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57895300
_cell_length_b 5.57895300
_cell_length_c 10.23143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuCl4
_chemical_formula_sum 'Ga2 Cu2 Cl8'
_cell_volume 318.45048342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1
Ga Ga1 1 0.00000000 0.50000000 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.77181500 0.73236400 0.62540100 1
Cl Cl5 1 0.73236400 0.22818500 0.37459900 1
Cl Cl6 1 0.26763600 0.77181500 0.37459900 1
Cl Cl7 1 0.77181500 0.26763600 0.87459900 1
Cl Cl8 1 0.22818500 0.73236400 0.87459900 1
Cl Cl9 1 0.22818500 0.26763600 0.62540100 1
Cl Cl10 1 0.26763600 0.22818500 0.12540100 1
Cl Cl11 1 0.73236400 0.77181500 0.12540100 1
| # generated using pymatgen
data_GaCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57895300
_cell_length_b 5.57895300
_cell_length_c 10.23143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuCl4
_chemical_formula_sum 'Ga2 Cu2 Cl8'
_cell_volume 318.45048342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.77181500 0.73236400 0.62540100 1.0
Cl Cl5 1 0.73236400 0.22818500 0.37459900 1.0
Cl Cl6 1 0.26763600 0.77181500 0.37459900 1.0
Cl Cl7 1 0.77181500 0.26763600 0.87459900 1.0
Cl Cl8 1 0.22818500 0.73236400 0.87459900 1.0
Cl Cl9 1 0.22818500 0.26763600 0.62540100 1.0
Cl Cl10 1 0.26763600 0.22818500 0.12540100 1.0
Cl Cl11 1 0.73236400 0.77181500 0.12540100 1.0
| [
[
2.7894765,
0,
2.5578585
],
[
-1.708061733510881e-16,
2.7894765,
7.6735755
],
[
0,
0,
0
],
[
0,
0,
5.115717
],
[
4.3059196096950005,
4.085824334892,
6.398749055034
],
[
4.085824334892,
1.273033390305,
3.8326849449660005
]... | [
[
5.578953,
0,
3.416123467021762e-16
],
[
-3.416123467021762e-16,
5.578953,
3.416123467021762e-16
],
[
0,
0,
10.231434
]
] | [
31,
31,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.314897 | 1.8316 | 0 | 112 | 112 | [
"Ga",
"Cu",
"Cl"
] |
mp-8623 | mp-8623 | K2Te2Pt | # generated using pymatgen
data_K2Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88943966
_cell_length_b 6.88943966
_cell_length_c 6.88943966
_cell_angle_alpha 145.97413965
_cell_angle_beta 109.30092744
_cell_angle_gamma 80.83287489
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te2Pt
_chemical_formula_sum 'K2 Te2 Pt1'
_cell_volume 168.57913990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29307900 0.79307900 0.50000000 1
K K1 1 0.70692100 0.20692100 0.50000000 1
Te Te2 1 0.77965300 0.50000000 0.27965300 1
Te Te3 1 0.22034700 0.50000000 0.72034700 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_K2Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03152800
_cell_length_b 7.97195000
_cell_length_c 10.49058199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te2Pt
_chemical_formula_sum 'K4 Te4 Pt2'
_cell_volume 337.15827926
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.70692100 1.0
K K1 1 0.50000000 0.00000000 0.29307900 1.0
K K2 1 0.00000000 0.50000000 0.20692100 1.0
K K3 1 0.00000000 0.50000000 0.79307900 1.0
Te Te4 1 0.00000000 0.72034700 0.50000000 1.0
Te Te5 1 0.00000000 0.27965300 0.50000000 1.0
Te Te6 1 0.50000000 0.22034700 0.00000000 1.0
Te Te7 1 0.50000000 0.77965300 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
4.055045394289401,
4.486986841823217,
7.415560734250331
],
[
1.2113102585088045,
1.8602384376963013,
2.930617882269143
],
[
3.0278387814722922,
4.948633230853231,
3.883252643634801
],
[
2.2385168713259134,
1.3985920486662866,
6.462925972884672
],
[
... | [
[
3.8551032969386614,
0,
1.1795747403812564
],
[
1.4112523558595436,
6.347225279519518,
2.2771642162765033
],
[
0,
0,
6.889439659861714
]
] | [
19,
19,
52,
52,
78
] | [
1,
1,
1
] | -0.976281 | 0.9854 | 0 | 71 | 71 | [
"K",
"Te",
"Pt"
] |
mp-9588 | mp-9588 | LiP | # generated using pymatgen
data_LiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97038500
_cell_length_b 5.59387200
_cell_length_c 10.25075076
_cell_angle_alpha 61.84448216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP
_chemical_formula_sum 'Li8 P8'
_cell_volume 251.28370102
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.61175300 0.21700800 0.67070000 1
Li Li1 1 0.11175300 0.78299200 0.82930000 1
Li Li2 1 0.38824700 0.78299200 0.32930000 1
Li Li3 1 0.88824700 0.21700800 0.17070000 1
Li Li4 1 0.34168400 0.22576800 0.97021400 1
Li Li5 1 0.84168400 0.77423200 0.52978600 1
Li Li6 1 0.65831600 0.77423200 0.02978600 1
Li Li7 1 0.15831600 0.22576800 0.47021400 1
P P8 1 0.10509600 0.31664500 0.70708400 1
P P9 1 0.60509600 0.68335500 0.79291600 1
P P10 1 0.89490400 0.68335500 0.29291600 1
P P11 1 0.39490400 0.31664500 0.20708400 1
P P12 1 0.84397300 0.30318200 0.88825800 1
P P13 1 0.34397300 0.69681800 0.61174200 1
P P14 1 0.15602700 0.69681800 0.11174200 1
P P15 1 0.65602700 0.30318200 0.38825800 1
| # generated using pymatgen
data_LiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59387200
_cell_length_b 4.97038500
_cell_length_c 10.25075076
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.15551784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP
_chemical_formula_sum 'Li8 P8'
_cell_volume 251.28370093
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.21700800 0.38824700 0.32930000 1.0
Li Li1 1 0.78299200 0.88824700 0.17070000 1.0
Li Li2 1 0.78299200 0.61175300 0.67070000 1.0
Li Li3 1 0.21700800 0.11175300 0.82930000 1.0
Li Li4 1 0.22576800 0.65831600 0.02978600 1.0
Li Li5 1 0.77423200 0.15831600 0.47021400 1.0
Li Li6 1 0.77423200 0.34168400 0.97021400 1.0
Li Li7 1 0.22576800 0.84168400 0.52978600 1.0
P P8 1 0.31664500 0.89490400 0.29291600 1.0
P P9 1 0.68335500 0.39490400 0.20708400 1.0
P P10 1 0.68335500 0.10509600 0.70708400 1.0
P P11 1 0.31664500 0.60509600 0.79291600 1.0
P P12 1 0.30318200 0.15602700 0.11174200 1.0
P P13 1 0.69681800 0.65602700 0.38825800 1.0
P P14 1 0.69681800 0.84397300 0.88825800 1.0
P P15 1 0.30318200 0.34397300 0.61174200 1.0
| [
[
3.0406479349049995,
4.948402285614289,
5.6684448710043025
],
[
0.5554554349049998,
3.4131348734756752,
7.235428633116429
],
[
1.929737065095,
0.6259558204456872,
2.9341374650761844
],
[
4.414929565095,
2.1612232325843013,
1.3671537029640597
],
[
... | [
[
4.970385,
0,
3.043483040390009e-16
],
[
-3.413309905943726e-16,
5.574358106059976,
-0.4668357931729707
],
[
0,
0,
9.069418129253458
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.523253 | 0.8537 | 0 | 14 | 14 | [
"Li",
"P"
] |
mp-1105580 | mp-1105580 | U2Si5Os3 | # generated using pymatgen
data_U2Si5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11579186
_cell_length_b 8.11579186
_cell_length_c 5.76524983
_cell_angle_alpha 70.35241682
_cell_angle_beta 70.35241682
_cell_angle_gamma 92.87610760
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si5Os3
_chemical_formula_sum 'U4 Si10 Os6'
_cell_volume 331.05146403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86853100 0.59520700 0.76094200 1
U U1 1 0.40479300 0.13146900 0.73905800 1
U U2 1 0.13146900 0.40479300 0.23905800 1
U U3 1 0.59520700 0.86853100 0.26094200 1
Si Si4 1 0.06324200 0.26274600 0.83626400 1
Si Si5 1 0.73725400 0.93675800 0.66373600 1
Si Si6 1 0.93675800 0.73725400 0.16373600 1
Si Si7 1 0.26274600 0.06324200 0.33626400 1
Si Si8 1 0.20446200 0.79553800 0.75000000 1
Si Si9 1 0.79553800 0.20446200 0.25000000 1
Si Si10 1 0.51596200 0.48403800 0.75000000 1
Si Si11 1 0.48403800 0.51596200 0.25000000 1
Si Si12 1 0.77635200 0.22364800 0.75000000 1
Si Si13 1 0.22364800 0.77635200 0.25000000 1
Os Os14 1 0.25339900 0.54344200 0.63714800 1
Os Os15 1 0.45655800 0.74660100 0.86285200 1
Os Os16 1 0.74660100 0.45655800 0.36285200 1
Os Os17 1 0.54344200 0.25339900 0.13714800 1
Os Os18 1 0.99959100 0.00040900 0.75000000 1
Os Os19 1 0.00040900 0.99959100 0.25000000 1
| # generated using pymatgen
data_U2Si5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18580800
_cell_length_b 11.76188800
_cell_length_c 5.76524983
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.20295080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si5Os3
_chemical_formula_sum 'U8 Si20 Os12'
_cell_volume 662.10292796
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26813100 0.86333800 0.76094200 1.0
U U1 1 0.73186900 0.86333800 0.73905800 1.0
U U2 1 0.73186900 0.13666200 0.23905800 1.0
U U3 1 0.26813100 0.13666200 0.26094200 1.0
U U4 1 0.76813100 0.36333800 0.76094200 1.0
U U5 1 0.23186900 0.36333800 0.73905800 1.0
U U6 1 0.23186900 0.63666200 0.23905800 1.0
U U7 1 0.76813100 0.63666200 0.26094200 1.0
Si Si8 1 0.83700600 0.09975200 0.83626400 1.0
Si Si9 1 0.16299400 0.09975200 0.66373600 1.0
Si Si10 1 0.16299400 0.90024800 0.16373600 1.0
Si Si11 1 0.83700600 0.90024800 0.33626400 1.0
Si Si12 1 0.50000000 0.29553800 0.75000000 1.0
Si Si13 1 0.50000000 0.70446200 0.25000000 1.0
Si Si14 1 0.50000000 0.98403800 0.75000000 1.0
Si Si15 1 0.50000000 0.01596200 0.25000000 1.0
Si Si16 1 0.50000000 0.72364800 0.75000000 1.0
Si Si17 1 0.50000000 0.27635200 0.25000000 1.0
Si Si18 1 0.33700600 0.59975200 0.83626400 1.0
Si Si19 1 0.66299400 0.59975200 0.66373600 1.0
Si Si20 1 0.66299400 0.40024800 0.16373600 1.0
Si Si21 1 0.33700600 0.40024800 0.33626400 1.0
Si Si22 1 0.00000000 0.79553800 0.75000000 1.0
Si Si23 1 0.00000000 0.20446200 0.25000000 1.0
Si Si24 1 0.00000000 0.48403800 0.75000000 1.0
Si Si25 1 0.00000000 0.51596200 0.25000000 1.0
Si Si26 1 0.00000000 0.22364800 0.75000000 1.0
Si Si27 1 0.00000000 0.77635200 0.25000000 1.0
Os Os28 1 0.60157950 0.14502150 0.63714800 1.0
Os Os29 1 0.39842050 0.14502150 0.86285200 1.0
Os Os30 1 0.39842050 0.85497850 0.36285200 1.0
Os Os31 1 0.60157950 0.85497850 0.13714800 1.0
Os Os32 1 0.50000000 0.50040900 0.75000000 1.0
Os Os33 1 0.50000000 0.49959100 0.25000000 1.0
Os Os34 1 0.10157950 0.64502150 0.63714800 1.0
Os Os35 1 0.89842050 0.64502150 0.86285200 1.0
Os Os36 1 0.89842050 0.35497850 0.36285200 1.0
Os Os37 1 0.10157950 0.35497850 0.13714800 1.0
Os Os38 1 0.00000000 0.00040900 0.75000000 1.0
Os Os39 1 0.00000000 0.99959100 0.25000000 1.0
| [
[
-0.5131608843071833,
4.471628548709857,
6.343028339623494
],
[
1.0167624288400574,
0.9876908935384432,
2.725849945749245
],
[
2.8998627488082676,
3.0410998780557166,
-0.5729302109604951
],
[
1.3699394356610268,
6.52503753322713,
3.044248182913754
],
... | [
[
5.429588573802762,
0,
-1.938471955315713
],
[
-3.0428867093016767,
7.512728426765573,
-0.40722177602128873
],
[
0,
0,
8.11579186
]
] | [
92,
92,
92,
92,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.475734 | 0 | 0 | 15 | 15 | [
"Os",
"Si",
"U"
] |
mp-1111572 | mp-1111572 | K2TlPdF6 | # generated using pymatgen
data_K2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44932013
_cell_length_b 6.44932013
_cell_length_c 6.44932013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlPdF6
_chemical_formula_sum 'K2 Tl1 Pd1 F6'
_cell_volume 189.68230016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23044900 0.23044900 0.76955100 1
F F5 1 0.23044900 0.76955100 0.76955100 1
F F6 1 0.76955100 0.76955100 0.23044900 1
F F7 1 0.23044900 0.76955100 0.23044900 1
F F8 1 0.76955100 0.23044900 0.76955100 1
F F9 1 0.76955100 0.23044900 0.23044900 1
| # generated using pymatgen
data_K2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12071600
_cell_length_b 9.12071600
_cell_length_c 9.12071600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlPdF6
_chemical_formula_sum 'K8 Tl4 Pd4 F24'
_cell_volume 758.72919962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73044900 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76955100 0.00000000 1.0
F F18 1 0.76955100 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73044900 1.0
F F20 1 0.00000000 0.50000000 0.26955100 1.0
F F21 1 0.00000000 0.23044900 0.00000000 1.0
F F22 1 0.73044900 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26955100 0.50000000 1.0
F F24 1 0.76955100 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23044900 1.0
F F26 1 0.00000000 0.00000000 0.76955100 1.0
F F27 1 0.00000000 0.73044900 0.50000000 1.0
F F28 1 0.23044900 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76955100 0.50000000 1.0
F F30 1 0.26955100 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23044900 1.0
F F32 1 0.50000000 0.50000000 0.76955100 1.0
F F33 1 0.50000000 0.23044900 0.50000000 1.0
F F34 1 0.23044900 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26955100 0.00000000 1.0
F F36 1 0.26955100 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73044900 1.0
F F38 1 0.50000000 0.00000000 0.26955100 1.0
F F39 1 0.50000000 0.73044900 0.00000000 1.0
| [
[
5.585275069718358,
3.9493858765900196,
9.673980195000002
],
[
1.861758356572787,
1.316461958863342,
3.224660065000001
],
[
3.7235167131455715,
2.6329239177266808,
6.449320130000002
],
[
0,
0,
0
],
[
1.7161614060553683,
1.2135093678323927,
... | [
[
5.585275069718358,
0,
3.224660065000001
],
[
1.8617583565727864,
5.265847835453358,
3.224660065000001
],
[
0,
0,
6.44932013
]
] | [
19,
19,
81,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.268817 | 0 | 0.078843 | 225 | 225 | [
"F",
"K",
"Pd",
"Tl"
] |
mvc-8086 | mvc-8086 | Sn(GeO3)2 | # generated using pymatgen
data_Sn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85867162
_cell_length_b 6.85867162
_cell_length_c 5.65510757
_cell_angle_alpha 76.89802676
_cell_angle_beta 76.89802676
_cell_angle_gamma 83.96344693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(GeO3)2
_chemical_formula_sum 'Sn2 Ge4 O12'
_cell_volume 251.94829843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10458900 0.89541100 0.75000000 1
Sn Sn1 1 0.89541100 0.10458900 0.25000000 1
Ge Ge2 1 0.21142700 0.38430400 0.76366200 1
Ge Ge3 1 0.61569600 0.78857300 0.73633800 1
Ge Ge4 1 0.78857300 0.61569600 0.23633800 1
Ge Ge5 1 0.38430400 0.21142700 0.26366200 1
O O6 1 0.38709200 0.33553100 0.50242700 1
O O7 1 0.66446900 0.61290800 0.99757300 1
O O8 1 0.61290800 0.66446900 0.49757300 1
O O9 1 0.33553100 0.38709200 0.00242700 1
O O10 1 0.61823200 0.08613300 0.19629500 1
O O11 1 0.91386700 0.38176800 0.30370500 1
O O12 1 0.38176800 0.91386700 0.80370500 1
O O13 1 0.08613300 0.61823200 0.69629500 1
O O14 1 0.04162100 0.18023500 0.87054700 1
O O15 1 0.81976500 0.95837900 0.62945300 1
O O16 1 0.95837900 0.81976500 0.12945300 1
O O17 1 0.18023500 0.04162100 0.37054700 1
| # generated using pymatgen
data_Sn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19690000
_cell_length_b 9.17544200
_cell_length_c 5.65510757
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75497437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(GeO3)2
_chemical_formula_sum 'Sn4 Ge8 O24'
_cell_volume 503.89659664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.89541100 0.25000000 1.0
Sn Sn1 1 0.00000000 0.10458900 0.75000000 1.0
Sn Sn2 1 0.50000000 0.39541100 0.25000000 1.0
Sn Sn3 1 0.50000000 0.60458900 0.75000000 1.0
Ge Ge4 1 0.79786550 0.58643850 0.23633800 1.0
Ge Ge5 1 0.20213450 0.58643850 0.26366200 1.0
Ge Ge6 1 0.20213450 0.41356150 0.76366200 1.0
Ge Ge7 1 0.79786550 0.41356150 0.73633800 1.0
Ge Ge8 1 0.29786550 0.08643850 0.23633800 1.0
Ge Ge9 1 0.70213450 0.08643850 0.26366200 1.0
Ge Ge10 1 0.70213450 0.91356150 0.76366200 1.0
Ge Ge11 1 0.29786550 0.91356150 0.73633800 1.0
O O12 1 0.86131150 0.47421950 0.49757300 1.0
O O13 1 0.13868850 0.47421950 0.00242700 1.0
O O14 1 0.13868850 0.52578050 0.50242700 1.0
O O15 1 0.86131150 0.52578050 0.99757300 1.0
O O16 1 0.85218250 0.23395050 0.80370500 1.0
O O17 1 0.14781750 0.23395050 0.69629500 1.0
O O18 1 0.14781750 0.76604950 0.19629500 1.0
O O19 1 0.85218250 0.76604950 0.30370500 1.0
O O20 1 0.61092800 0.56930700 0.12945300 1.0
O O21 1 0.38907200 0.56930700 0.37054700 1.0
O O22 1 0.38907200 0.43069300 0.87054700 1.0
O O23 1 0.61092800 0.43069300 0.62945300 1.0
O O24 1 0.36131150 0.97421950 0.49757300 1.0
O O25 1 0.63868850 0.97421950 0.00242700 1.0
O O26 1 0.63868850 0.02578050 0.50242700 1.0
O O27 1 0.36131150 0.02578050 0.99757300 1.0
O O28 1 0.35218250 0.73395050 0.80370500 1.0
O O29 1 0.64781750 0.73395050 0.69629500 1.0
O O30 1 0.64781750 0.26604950 0.19629500 1.0
O O31 1 0.35218250 0.26604950 0.30370500 1.0
O O32 1 0.11092800 0.06930700 0.12945300 1.0
O O33 1 0.88907200 0.06930700 0.37054700 1.0
O O34 1 0.88907200 0.93069300 0.87054700 1.0
O O35 1 0.11092800 0.93069300 0.62945300 1.0
| [
[
1.5263726937236217,
0.6975443085107325,
6.5372495544245535
],
[
5.40996109487676,
5.971840698619388,
2.3246272047086665
],
[
2.1812090431743196,
4.106313671349987,
6.155619302492598
],
[
1.7542331246136293,
1.4100880639025002,
3.126308059254941
],
[
... | [
[
5.507894719847167,
0,
1.2819272145293605
],
[
1.4284390687532142,
6.669385007130121,
0.7212779246038579
],
[
0,
0,
6.858671620000001
]
] | [
50,
50,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.045008 | 1.9961 | 0.042201 | 15 | 15 | [
"Ge",
"O",
"Sn"
] |
mp-1208885 | mp-1208885 | SmVSb3 | # generated using pymatgen
data_SmVSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03701700
_cell_length_b 6.27042800
_cell_length_c 13.09078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVSb3
_chemical_formula_sum 'Sm4 V4 Sb12'
_cell_volume 495.54733138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50265200 0.30937500 1
Sm Sm1 1 0.75000000 0.49734800 0.69062500 1
Sm Sm2 1 0.25000000 0.00265200 0.69062500 1
Sm Sm3 1 0.75000000 0.99734800 0.30937500 1
V V4 1 0.00000000 0.75000000 0.90493200 1
V V5 1 0.00000000 0.25000000 0.09506800 1
V V6 1 0.50000000 0.25000000 0.09506800 1
V V7 1 0.50000000 0.75000000 0.90493200 1
Sb Sb8 1 0.00000000 0.75000000 0.50117000 1
Sb Sb9 1 0.00000000 0.25000000 0.49883000 1
Sb Sb10 1 0.50000000 0.25000000 0.49883000 1
Sb Sb11 1 0.50000000 0.75000000 0.50117000 1
Sb Sb12 1 0.25000000 0.60428400 0.06539700 1
Sb Sb13 1 0.75000000 0.39571600 0.93460300 1
Sb Sb14 1 0.25000000 0.10428400 0.93460300 1
Sb Sb15 1 0.75000000 0.89571600 0.06539700 1
Sb Sb16 1 0.25000000 0.99679700 0.22050700 1
Sb Sb17 1 0.75000000 0.00320300 0.77949300 1
Sb Sb18 1 0.25000000 0.49679700 0.77949300 1
Sb Sb19 1 0.75000000 0.50320300 0.22050700 1
| # generated using pymatgen
data_SmVSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03701700
_cell_length_b 6.27042800
_cell_length_c 13.09078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVSb3
_chemical_formula_sum 'Sm4 V4 Sb12'
_cell_volume 495.54733138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50265200 0.69062500 1.0
Sm Sm1 1 0.75000000 0.49734800 0.30937500 1.0
Sm Sm2 1 0.25000000 0.00265200 0.30937500 1.0
Sm Sm3 1 0.75000000 0.99734800 0.69062500 1.0
V V4 1 0.00000000 0.75000000 0.09506800 1.0
V V5 1 0.00000000 0.25000000 0.90493200 1.0
V V6 1 0.50000000 0.25000000 0.90493200 1.0
V V7 1 0.50000000 0.75000000 0.09506800 1.0
Sb Sb8 1 0.00000000 0.75000000 0.49883000 1.0
Sb Sb9 1 0.00000000 0.25000000 0.50117000 1.0
Sb Sb10 1 0.50000000 0.25000000 0.50117000 1.0
Sb Sb11 1 0.50000000 0.75000000 0.49883000 1.0
Sb Sb12 1 0.25000000 0.60428400 0.93460300 1.0
Sb Sb13 1 0.75000000 0.39571600 0.06539700 1.0
Sb Sb14 1 0.25000000 0.10428400 0.06539700 1.0
Sb Sb15 1 0.75000000 0.89571600 0.93460300 1.0
Sb Sb16 1 0.25000000 0.99679700 0.77949300 1.0
Sb Sb17 1 0.75000000 0.00320300 0.22050700 1.0
Sb Sb18 1 0.25000000 0.49679700 0.22050700 1.0
Sb Sb19 1 0.75000000 0.50320300 0.77949300 1.0
| [
[
1.5092542499999997,
3.151843175056,
4.049960371875001
],
[
4.52776275,
3.118584824944,
9.040820628125001
],
[
1.50925425,
0.016629175056,
9.040820628125001
],
[
4.52776275,
6.253798824944,
4.049960371875001
],
[
-2.8796473423064776e-16,
4.702... | [
[
6.037017,
0,
3.696606772724078e-16
],
[
-3.83952978974197e-16,
6.270428,
3.83952978974197e-16
],
[
0,
0,
13.090781
]
] | [
62,
62,
62,
62,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.641169 | 0 | 0.005092 | 57 | 57 | [
"Sb",
"Sm",
"V"
] |
mp-1185113 | mp-1185113 | La3Cd | # generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524209
_cell_length_b 7.29524209
_cell_length_c 5.67500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La6 Cd2'
_cell_volume 261.56303605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17601100 0.35202200 0.25000000 1
La La1 1 0.64797800 0.82398900 0.25000000 1
La La2 1 0.17601100 0.82398900 0.25000000 1
La La3 1 0.82398900 0.64797800 0.75000000 1
La La4 1 0.35202200 0.17601100 0.75000000 1
La La5 1 0.82398900 0.17601100 0.75000000 1
Cd Cd6 1 0.33333300 0.66666700 0.75000000 1
Cd Cd7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524209
_cell_length_b 7.29524209
_cell_length_c 5.67500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La6 Cd2'
_cell_volume 261.56303831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17601100 0.35202200 0.25000000 1.0
La La1 1 0.64797800 0.82398900 0.25000000 1.0
La La2 1 0.17601100 0.82398900 0.25000000 1.0
La La3 1 0.82398900 0.64797800 0.75000000 1.0
La La4 1 0.35202200 0.17601100 0.75000000 1.0
La La5 1 0.82398900 0.17601100 0.75000000 1.0
Cd Cd6 1 0.33333333 0.66666667 0.75000000 1.0
Cd Cd7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.256254500000002,
5.205851202317893,
-1.7215566890581186
],
[
4.256254500000001,
2.224027446898379,
3.1053281331146545e-8
],
[
4.256254500000002,
5.205851202317893,
1.721556834432911
],
[
1.4187514999999997,
1.1120137234491903,
5.369177822272157
],
... | [
[
5.675006,
0,
3.474938966521012e-16
],
[
2.4188379898840292e-15,
6.317864925767084,
-3.647620956785963
],
[
0,
0,
7.29524209
]
] | [
57,
57,
57,
57,
57,
57,
48,
48
] | [
1,
1,
1
] | -0.116473 | 0 | 0.045808 | 194 | 194 | [
"Cd",
"La"
] |
mp-18829 | mp-18829 | Sr2ZnMoO6 | # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68972340
_cell_length_b 5.68972340
_cell_length_c 5.68972340
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr2 Zn1 Mo1 O6'
_cell_volume 130.24422168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75898200 0.24101800 0.75898200 1
O O5 1 0.24101800 0.24101800 0.75898200 1
O O6 1 0.75898200 0.75898200 0.24101800 1
O O7 1 0.75898200 0.24101800 0.24101800 1
O O8 1 0.24101800 0.75898200 0.24101800 1
O O9 1 0.24101800 0.75898200 0.75898200 1
| # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04648400
_cell_length_b 8.04648400
_cell_length_c 8.04648400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr8 Zn4 Mo4 O24'
_cell_volume 520.97688643
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.25898200 1.0
O O17 1 0.74101800 0.50000000 0.00000000 1.0
O O18 1 0.75898200 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.24101800 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.74101800 1.0
O O21 1 0.00000000 0.75898200 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.75898200 1.0
O O23 1 0.74101800 0.00000000 0.50000000 1.0
O O24 1 0.75898200 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.74101800 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.24101800 1.0
O O27 1 0.00000000 0.25898200 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.75898200 1.0
O O29 1 0.24101800 0.50000000 0.50000000 1.0
O O30 1 0.25898200 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.24101800 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.24101800 1.0
O O33 1 0.50000000 0.75898200 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.25898200 1.0
O O35 1 0.24101800 0.00000000 0.00000000 1.0
O O36 1 0.25898200 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.74101800 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.74101800 1.0
O O39 1 0.50000000 0.25898200 0.00000000 1.0
| [
[
4.927445004906768,
3.4842297768933563,
8.5345851
],
[
1.6424816683022556,
1.1614099256311177,
2.844861699999999
],
[
3.284963336604512,
2.3228198512622376,
5.689723399999999
],
[
0,
0,
0
],
[
4.135709711445023,
1.1196827898230433,
4.21618... | [
[
4.927445004906768,
0,
2.8448617
],
[
1.642481668302256,
4.645639702524475,
2.8448617
],
[
0,
0,
5.689723399999999
]
] | [
38,
38,
30,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.548136 | 2.3708 | 0.025288 | 225 | 225 | [
"Sr",
"Zn",
"Mo",
"O"
] |
mp-1188172 | mp-1188172 | Ti5CuSb3 | # generated using pymatgen
data_Ti5CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18869844
_cell_length_b 8.18869844
_cell_length_c 5.50063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuSb3
_chemical_formula_sum 'Ti10 Cu2 Sb6'
_cell_volume 319.42798581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666700 0.33333300 0.50000000 1
Ti Ti1 1 0.33333300 0.66666700 0.50000000 1
Ti Ti2 1 0.33333300 0.66666700 0.00000000 1
Ti Ti3 1 0.66666700 0.33333300 0.00000000 1
Ti Ti4 1 0.73096400 0.73096400 0.25000000 1
Ti Ti5 1 0.26903600 0.00000000 0.25000000 1
Ti Ti6 1 0.00000000 0.26903600 0.25000000 1
Ti Ti7 1 0.26903600 0.26903600 0.75000000 1
Ti Ti8 1 0.73096400 0.00000000 0.75000000 1
Ti Ti9 1 0.00000000 0.73096400 0.75000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Sb Sb12 1 0.38288700 0.38288700 0.25000000 1
Sb Sb13 1 0.61711300 0.00000000 0.25000000 1
Sb Sb14 1 0.00000000 0.61711300 0.25000000 1
Sb Sb15 1 0.61711300 0.61711300 0.75000000 1
Sb Sb16 1 0.38288700 0.00000000 0.75000000 1
Sb Sb17 1 0.00000000 0.38288700 0.75000000 1
| # generated using pymatgen
data_Ti5CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18869844
_cell_length_b 8.18869844
_cell_length_c 5.50063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuSb3
_chemical_formula_sum 'Ti10 Cu2 Sb6'
_cell_volume 319.42799725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.00000000 1.0
Ti Ti4 1 0.73096400 0.73096400 0.25000000 1.0
Ti Ti5 1 0.26903600 0.00000000 0.25000000 1.0
Ti Ti6 1 0.00000000 0.26903600 0.25000000 1.0
Ti Ti7 1 0.26903600 0.26903600 0.75000000 1.0
Ti Ti8 1 0.73096400 0.00000000 0.75000000 1.0
Ti Ti9 1 0.00000000 0.73096400 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.38288700 0.38288700 0.25000000 1.0
Sb Sb13 1 0.61711300 0.00000000 0.25000000 1.0
Sb Sb14 1 0.00000000 0.61711300 0.25000000 1.0
Sb Sb15 1 0.61711300 0.61711300 0.75000000 1.0
Sb Sb16 1 0.38288700 0.00000000 0.75000000 1.0
Sb Sb17 1 0.00000000 0.38288700 0.75000000 1.0
| [
[
2.750316000000001,
2.363873539524279,
4.094349366876261
],
[
2.750316000000002,
4.727747079048558,
2.937525231810013e-7
],
[
5.500632000000002,
4.727747079048558,
2.937525231810013e-7
],
[
5.500632000000001,
2.363873539524279,
4.094349366876261
],
[
... | [
[
5.500632,
0,
3.3681656860437524e-16
],
[
2.7150756724932934e-15,
7.091620618572836,
-4.094348779371215
],
[
0,
0,
8.188698440000001
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
29,
29,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.552806 | 0 | 0 | 193 | 193 | [
"Cu",
"Sb",
"Ti"
] |
mp-867241 | mp-867241 | Ac2GePd | # generated using pymatgen
data_Ac2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46425816
_cell_length_b 5.46425816
_cell_length_c 5.46425816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GePd
_chemical_formula_sum 'Ac2 Ge1 Pd1'
_cell_volume 115.36621146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ac2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72762800
_cell_length_b 7.72762800
_cell_length_c 7.72762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GePd
_chemical_formula_sum 'Ac8 Ge4 Pd4'
_cell_volume 461.46484550
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.732186379396415,
3.3461610787098204,
8.19638724
],
[
1.5773954597988051,
1.1153870262366068,
2.7321290800000004
],
[
0,
0,
0
],
[
3.15479091959761,
2.230774052473213,
5.46425816
]
] | [
[
4.732186379396414,
0,
2.7321290799999995
],
[
1.577395459798806,
4.461548104946427,
2.7321290799999995
],
[
0,
0,
5.46425816
]
] | [
89,
89,
32,
46
] | [
1,
1,
1
] | -0.665207 | 0 | 0 | 225 | 225 | [
"Ac",
"Ge",
"Pd"
] |
mp-865131 | mp-865131 | Hf2OsRh | # generated using pymatgen
data_Hf2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61919343
_cell_length_b 4.61919343
_cell_length_c 4.61919343
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2OsRh
_chemical_formula_sum 'Hf2 Os1 Rh1'
_cell_volume 69.69208369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53252600
_cell_length_b 6.53252600
_cell_length_c 6.53252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2OsRh
_chemical_formula_sum 'Hf8 Os4 Rh4'
_cell_volume 278.76833423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.000338855374176,
2.8286667316791116,
6.928790145
],
[
1.333446285124725,
0.9428889105597039,
2.3095967149999996
],
[
2.666892570249451,
1.8857778211194074,
4.619193429999999
],
[
0,
0,
0
]
] | [
[
4.000338855374176,
0,
2.3095967149999996
],
[
1.3334462851247246,
3.7715556422388157,
2.3095967149999996
],
[
0,
0,
4.61919343
]
] | [
72,
72,
76,
45
] | [
1,
1,
1
] | -0.789178 | 0 | 0 | 225 | 225 | [
"Hf",
"Os",
"Rh"
] |
mp-29628 | mp-29628 | Na4SnS4 | # generated using pymatgen
data_Na4SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92937100
_cell_length_b 7.92937100
_cell_length_c 7.00601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnS4
_chemical_formula_sum 'Na8 Sn2 S8'
_cell_volume 440.50272674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19820100 0.40638900 0.03088300 1
Na Na1 1 0.59361100 0.19820100 0.96911700 1
Na Na2 1 0.40638900 0.80179900 0.96911700 1
Na Na3 1 0.80179900 0.59361100 0.03088300 1
Na Na4 1 0.69820100 0.09361100 0.46911700 1
Na Na5 1 0.30179900 0.90638900 0.46911700 1
Na Na6 1 0.90638900 0.69820100 0.53088300 1
Na Na7 1 0.09361100 0.30179900 0.53088300 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1
S S10 1 0.26077600 0.59248100 0.68945900 1
S S11 1 0.73922400 0.40751900 0.68945900 1
S S12 1 0.09248100 0.76077600 0.18945900 1
S S13 1 0.23922400 0.09248100 0.81054100 1
S S14 1 0.76077600 0.90751900 0.81054100 1
S S15 1 0.90751900 0.23922400 0.18945900 1
S S16 1 0.59248100 0.73922400 0.31054100 1
S S17 1 0.40751900 0.26077600 0.31054100 1
| # generated using pymatgen
data_Na4SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92937100
_cell_length_b 7.92937100
_cell_length_c 7.00601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnS4
_chemical_formula_sum 'Na8 Sn2 S8'
_cell_volume 440.50272674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40638900 0.19820100 0.03088300 1.0
Na Na1 1 0.19820100 0.59361100 0.96911700 1.0
Na Na2 1 0.80179900 0.40638900 0.96911700 1.0
Na Na3 1 0.59361100 0.80179900 0.03088300 1.0
Na Na4 1 0.09361100 0.69820100 0.46911700 1.0
Na Na5 1 0.90638900 0.30179900 0.46911700 1.0
Na Na6 1 0.69820100 0.90638900 0.53088300 1.0
Na Na7 1 0.30179900 0.09361100 0.53088300 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
S S10 1 0.59248100 0.26077600 0.68945900 1.0
S S11 1 0.40751900 0.73922400 0.68945900 1.0
S S12 1 0.76077600 0.09248100 0.18945900 1.0
S S13 1 0.09248100 0.23922400 0.81054100 1.0
S S14 1 0.90751900 0.76077600 0.81054100 1.0
S S15 1 0.23922400 0.90751900 0.18945900 1.0
S S16 1 0.73922400 0.59248100 0.31054100 1.0
S S17 1 0.26077600 0.40751900 0.31054100 1.0
| [
[
0.2163667921279999,
1.5716092615709998,
3.222409151319
],
[
6.789649207871999,
4.706961848681,
1.5716092615710004
],
[
6.789649207871999,
3.222409151319,
6.357761738429001
],
[
0.2163667921279996,
6.357761738429,
4.706961848681
],
[
3.28664120787... | [
[
7.006016,
0,
4.289947534587571e-16
],
[
-4.855339407200924e-16,
7.929371,
4.855339407200924e-16
],
[
0,
0,
7.929371
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.184749 | 2.0781 | 0 | 114 | 114 | [
"Na",
"S",
"Sn"
] |
mp-1008556 | mp-1008556 | AlGaN2 | # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16418100
_cell_length_b 3.16418100
_cell_length_c 4.46733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.72710292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.50000000 0.00000000 0.73878100 1
N N3 1 0.00000000 0.50000000 0.26121900 1
| # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16418100
_cell_length_b 3.16418100
_cell_length_c 4.46733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.72710292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.73878100 1.0
N N3 1 0.00000000 0.50000000 0.26121900 1.0
| [
[
1.5820905,
1.5820905,
2.2336655
],
[
0,
0,
0
],
[
1.5820905,
0,
3.300379263511
],
[
-9.687510333932179e-17,
1.5820905,
1.1669517364889999
]
] | [
[
3.164181,
0,
1.9375020667864358e-16
],
[
-1.9375020667864358e-16,
3.164181,
1.9375020667864358e-16
],
[
0,
0,
4.467331
]
] | [
13,
31,
7,
7
] | [
1,
1,
1
] | -1.105076 | 2.6691 | 0.015531 | 115 | 115 | [
"Al",
"Ga",
"N"
] |
mp-20868 | mp-20868 | Fe2W | # generated using pymatgen
data_Fe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67955208
_cell_length_b 4.67955208
_cell_length_c 7.79476700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2W
_chemical_formula_sum 'Fe8 W4'
_cell_volume 147.82310977
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.17046600 0.82953400 0.25000000 1
Fe Fe3 1 0.34093100 0.17046600 0.75000000 1
Fe Fe4 1 0.82953400 0.65906900 0.75000000 1
Fe Fe5 1 0.17046600 0.34093100 0.25000000 1
Fe Fe6 1 0.65906900 0.82953400 0.25000000 1
Fe Fe7 1 0.82953400 0.17046600 0.75000000 1
W W8 1 0.33333300 0.66666700 0.93125300 1
W W9 1 0.66666700 0.33333300 0.43125300 1
W W10 1 0.66666700 0.33333300 0.06874700 1
W W11 1 0.33333300 0.66666700 0.56874700 1
| # generated using pymatgen
data_Fe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67955208
_cell_length_b 4.67955208
_cell_length_c 7.79476700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2W
_chemical_formula_sum 'Fe8 W4'
_cell_volume 147.82311156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.17046600 0.82953400 0.25000000 1.0
Fe Fe3 1 0.34093200 0.17046600 0.75000000 1.0
Fe Fe4 1 0.82953400 0.65906800 0.75000000 1.0
Fe Fe5 1 0.17046600 0.34093200 0.25000000 1.0
Fe Fe6 1 0.65906800 0.82953400 0.25000000 1.0
Fe Fe7 1 0.82953400 0.17046600 0.75000000 1.0
W W8 1 0.33333333 0.66666667 0.93125300 1.0
W W9 1 0.66666667 0.33333333 0.43125300 1.0
W W10 1 0.66666667 0.33333333 0.06874700 1.0
W W11 1 0.33333333 0.66666667 0.56874700 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.8973835
],
[
2.3397760010977255,
2.6709462279139493,
5.846075250000001
],
[
1.1432215734643518,
3.3617826676042504,
1.9486917500000012
],
[
-1.1432215734643532,
3.3617826676042504,
1.9486917500000005
],
[
3.48... | [
[
4.679552002195453,
0,
1.3256091946002412e-15
],
[
-2.3397760010977273,
4.052611002072547,
2.865399238107669e-16
],
[
0,
0,
7.794767
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.023244 | 0 | 0 | 194 | 194 | [
"Fe",
"W"
] |
mp-1224691 | mp-1224691 | Fe2SbTe3 | # generated using pymatgen
data_Fe2SbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74308100
_cell_length_b 5.37607000
_cell_length_c 6.28867652
_cell_angle_alpha 89.25927784
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SbTe3
_chemical_formula_sum 'Fe2 Sb1 Te3'
_cell_volume 126.53687427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50427300 0.50146100 1
Fe Fe1 1 0.00000000 0.99690900 0.99565700 1
Sb Sb2 1 0.50000000 0.28325900 0.14565300 1
Te Te3 1 0.50000000 0.71442300 0.86099200 1
Te Te4 1 0.00000000 0.77804200 0.35487200 1
Te Te5 1 0.00000000 0.22309400 0.64136400 1
| # generated using pymatgen
data_Fe2SbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37607000
_cell_length_b 3.74308100
_cell_length_c 6.28867652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.74072216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SbTe3
_chemical_formula_sum 'Fe2 Sb1 Te3'
_cell_volume 126.53687428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49572700 0.50000000 0.50146100 1.0
Fe Fe1 1 0.00309100 0.00000000 0.99565700 1.0
Sb Sb2 1 0.71674100 0.50000000 0.14565300 1.0
Te Te3 1 0.28557700 0.50000000 0.86099200 1.0
Te Te4 1 0.22195800 0.00000000 0.35487200 1.0
Te Te5 1 0.77690600 0.00000000 0.64136400 1.0
| [
[
1.8715404999999998,
2.664840344358508,
3.1190729329546567
],
[
3.743081,
0.016616043718442455,
6.261149973018597
],
[
1.8715404999999998,
3.8529277873826953,
0.8661510193399987
],
[
1.8715405,
1.5351536450927012,
5.394652540005394
],
[
-7.3060102... | [
[
3.743081,
0,
2.291976082799637e-16
],
[
-3.291618368534876e-16,
5.3756207435917505,
-0.06950011486375328
],
[
0,
0,
6.28867652
]
] | [
26,
26,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.383843 | 0 | 0.016759 | 6 | 6 | [
"Fe",
"Sb",
"Te"
] |
mp-1219735 | mp-1219735 | PrYMg6 | # generated using pymatgen
data_PrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06505436
_cell_length_b 9.06505436
_cell_length_c 9.06505424
_cell_angle_alpha 33.39502831
_cell_angle_beta 33.39502831
_cell_angle_gamma 33.39502803
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg6
_chemical_formula_sum 'Pr1 Y1 Mg6'
_cell_volume 200.95946253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.62562900 0.62562900 0.62562900 1
Mg Mg3 1 0.12394700 0.12394700 0.12394700 1
Mg Mg4 1 0.87605300 0.87605300 0.87605300 1
Mg Mg5 1 0.37437100 0.37437100 0.37437100 1
Mg Mg6 1 0.25057500 0.25057500 0.25057500 1
Mg Mg7 1 0.74942500 0.74942500 0.74942500 1
| # generated using pymatgen
data_PrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20912400
_cell_length_b 5.20912400
_cell_length_c 25.65486250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg6
_chemical_formula_sum 'Pr3 Y3 Mg18'
_cell_volume 602.87838720
_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 0.66666667 0.33333333 0.83333333 1.0
Pr Pr1 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr2 1 1.00000000 1.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.00000000 1.0
Y Y4 1 0.66666667 0.33333333 0.33333333 1.0
Y Y5 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg6 1 0.66666667 0.33333333 0.95896233 1.0
Mg Mg7 1 0.33333333 0.66666667 0.79061367 1.0
Mg Mg8 1 0.00000000 0.00000000 0.87605300 1.0
Mg Mg9 1 0.66666667 0.33333333 0.70770433 1.0
Mg Mg10 1 0.33333333 0.66666667 0.91724167 1.0
Mg Mg11 1 0.00000000 0.00000000 0.74942500 1.0
Mg Mg12 1 0.33333333 0.66666667 0.29229567 1.0
Mg Mg13 1 0.00000000 0.00000000 0.12394700 1.0
Mg Mg14 1 0.66666667 0.33333333 0.20938633 1.0
Mg Mg15 1 0.33333333 0.66666667 0.04103767 1.0
Mg Mg16 1 0.00000000 0.00000000 0.25057500 1.0
Mg Mg17 1 0.66666667 0.33333333 0.08275833 1.0
Mg Mg18 1 0.00000000 0.00000000 0.62562900 1.0
Mg Mg19 1 0.66666667 0.33333333 0.45728033 1.0
Mg Mg20 1 0.33333333 0.66666667 0.54271967 1.0
Mg Mg21 1 0.00000000 0.00000000 0.37437100 1.0
Mg Mg22 1 0.66666667 0.33333333 0.58390833 1.0
Mg Mg23 1 0.33333333 0.66666667 0.41609167 1.0
| [
[
3.6298721727607877,
2.2215325128262786,
6.029207119643167
],
[
0,
0,
0
],
[
4.541906595144318,
2.779710328933984,
2.9887588456426295
],
[
0.8998235323943627,
0.5507045807345576,
6.065313398175704
],
[
6.359920813127212,
3.892360444918,
5.... | [
[
4.98948112609499,
0,
1.4966799996431666
],
[
2.2702632194265857,
4.443065025652558,
1.4966799996431666
],
[
0,
0,
9.06505424
]
] | [
59,
39,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.105136 | 0 | 0.0033 | 166 | 166 | [
"Mg",
"Pr",
"Y"
] |
mp-1080847 | mp-1080847 | Mg3SbN | # generated using pymatgen
data_Mg3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37754500
_cell_length_b 4.37754500
_cell_length_c 4.37754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3SbN
_chemical_formula_sum 'Mg3 Sb1 N1'
_cell_volume 83.88645807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Mg3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37754500
_cell_length_b 4.37754500
_cell_length_c 4.37754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3SbN
_chemical_formula_sum 'Mg3 Sb1 N1'
_cell_volume 83.88645807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.340236618093375e-16,
2.1887725,
2.1887725
],
[
2.1887725,
0,
2.1887725
],
[
2.1887725,
2.1887725,
2.68047323618675e-16
],
[
0,
0,
0
],
[
2.1887725,
2.1887725,
2.1887725000000002
]
] | [
[
4.377545,
0,
2.68047323618675e-16
],
[
-2.68047323618675e-16,
4.377545,
2.68047323618675e-16
],
[
0,
0,
4.377545
]
] | [
12,
12,
12,
51,
7
] | [
1,
1,
1
] | -0.724407 | 1.6234 | 0 | 221 | 221 | [
"Mg",
"N",
"Sb"
] |
mp-1215914 | mp-1215914 | YCuSi | # generated using pymatgen
data_YCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05151979
_cell_length_b 4.05151979
_cell_length_c 3.97513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999655
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y1 Cu1 Si1'
_cell_volume 56.50912301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_YCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05151979
_cell_length_b 4.05151979
_cell_length_c 3.97513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y1 Cu1 Si1'
_cell_volume 56.50912108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
8.9555816275963e-16,
2.3391461227028056,
-1.4084901245135247e-7
],
[
1.9875680000000004,
1.1695730613514033,
2.025759824575494
],
[
1.987568,
0,
1.2170343946438532e-16
]
] | [
[
3.975136,
0,
2.4340687892877064e-16
],
[
1.3433372441394446e-15,
3.508719184054208,
-2.025760106273519
],
[
0,
0,
4.05151979
]
] | [
39,
29,
14
] | [
1,
1,
1
] | -0.626707 | 0 | 0.030308 | 187 | 187 | [
"Cu",
"Si",
"Y"
] |
mp-1027692 | mp-1027692 | MoSe2 | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 40.90284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo4 Se8'
_cell_volume 392.08141984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666700 0.33333300 0.90556000 1
Mo Mo1 1 0.66666700 0.33333300 0.28331900 1
Mo Mo2 1 0.33333300 0.66666700 0.71668100 1
Mo Mo3 1 0.33333300 0.66666700 0.09444000 1
Se Se4 1 0.33333300 0.66666700 0.94645300 1
Se Se5 1 0.33333300 0.66666700 0.32421200 1
Se Se6 1 0.66666700 0.33333300 0.75757300 1
Se Se7 1 0.66666700 0.33333300 0.13533200 1
Se Se8 1 0.33333300 0.66666700 0.86466800 1
Se Se9 1 0.33333300 0.66666700 0.24242700 1
Se Se10 1 0.66666700 0.33333300 0.67578800 1
Se Se11 1 0.66666700 0.33333300 0.05354700 1
| # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 40.90284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo4 Se8'
_cell_volume 392.08145584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666667 0.33333333 0.90556000 1.0
Mo Mo1 1 0.66666667 0.33333333 0.28331900 1.0
Mo Mo2 1 0.33333333 0.66666667 0.71668100 1.0
Mo Mo3 1 0.33333333 0.66666667 0.09444000 1.0
Se Se4 1 0.33333333 0.66666667 0.94645300 1.0
Se Se5 1 0.33333333 0.66666667 0.32421200 1.0
Se Se6 1 0.66666667 0.33333333 0.75757300 1.0
Se Se7 1 0.66666667 0.33333333 0.13533200 1.0
Se Se8 1 0.33333333 0.66666667 0.86466800 1.0
Se Se9 1 0.33333333 0.66666667 0.24242700 1.0
Se Se10 1 0.66666667 0.33333333 0.67578800 1.0
Se Se11 1 0.66666667 0.33333333 0.05354700 1.0
| [
[
-1.6048370032965363e-16,
1.9208146690287076,
3.862864776239994
],
[
-1.6048370032965363e-16,
1.9208146690287076,
29.314292574126
],
[
1.663474001978001,
0.9604073345143538,
11.588553425873995
],
[
1.663474001978001,
0.9604073345143538,
37.03998122376
]... | [
[
3.3269480039560015,
0,
9.424476663432516e-16
],
[
-1.6634740019780014,
2.8812220035430616,
2.0371683851103738e-16
],
[
0,
0,
40.902846
]
] | [
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.987722 | 1.5906 | 0 | 164 | 164 | [
"Mo",
"Se"
] |
mp-1213076 | mp-1213076 | CsLu(MoO4)2 | # generated using pymatgen
data_CsLu(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00179394
_cell_length_b 6.00179394
_cell_length_c 8.16538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999931
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLu(MoO4)2
_chemical_formula_sum 'Cs1 Lu1 Mo2 O8'
_cell_volume 254.72379448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.33333300 0.66666700 0.26600100 1
Mo Mo3 1 0.66666700 0.33333300 0.73399900 1
O O4 1 0.16824900 0.83175100 0.33667800 1
O O5 1 0.83175100 0.16824900 0.66332200 1
O O6 1 0.16824900 0.33649800 0.33667800 1
O O7 1 0.83175100 0.66350200 0.66332200 1
O O8 1 0.66350200 0.83175100 0.33667800 1
O O9 1 0.33649800 0.16824900 0.66332200 1
O O10 1 0.33333300 0.66666700 0.05103200 1
O O11 1 0.66666700 0.33333300 0.94896800 1
| # generated using pymatgen
data_CsLu(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00179394
_cell_length_b 6.00179394
_cell_length_c 8.16538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLu(MoO4)2
_chemical_formula_sum 'Cs1 Lu1 Mo2 O8'
_cell_volume 254.72379293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.26600100 1.0
Mo Mo3 1 0.66666667 0.33333333 0.73399900 1.0
O O4 1 0.16824900 0.83175100 0.33667800 1.0
O O5 1 0.83175100 0.16824900 0.66332200 1.0
O O6 1 0.16824900 0.33649800 0.33667800 1.0
O O7 1 0.83175100 0.66350200 0.66332200 1.0
O O8 1 0.66350200 0.83175100 0.33667800 1.0
O O9 1 0.33649800 0.16824900 0.66332200 1.0
O O10 1 0.33333333 0.66666667 0.05103200 1.0
O O11 1 0.66666667 0.33333333 0.94896800 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.082693
],
[
3.0008970012973935,
1.732568667416646,
5.993385158614002
],
[
1.4062161064256327e-15,
3.4651373348332926,
2.172000841386001
],
[
3.0008970012973952,
3.448688327904838,
5.4162801722920015
],
[
9.823... | [
[
6.001794002594787,
0,
1.7001698688685561e-15
],
[
-3.0008970012973912,
5.197706002249938,
3.6750388688814903e-16
],
[
0,
0,
8.165386
]
] | [
55,
71,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.587418 | 4.0118 | 0 | 164 | 164 | [
"Cs",
"Lu",
"Mo",
"O"
] |
mp-30800 | mp-30800 | NdZn2 | # generated using pymatgen
data_NdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78929311
_cell_length_b 5.78929311
_cell_length_c 5.78929311
_cell_angle_alpha 133.09713620
_cell_angle_beta 99.77597102
_cell_angle_gamma 98.45117168
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2
_chemical_formula_sum 'Nd2 Zn4'
_cell_volume 129.96728351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21107600 0.46107600 0.75000000 1
Nd Nd1 1 0.78892400 0.53892400 0.25000000 1
Zn Zn2 1 0.22037900 0.16538800 0.05499100 1
Zn Zn3 1 0.77962100 0.83461200 0.94500900 1
Zn Zn4 1 0.61039700 0.16538800 0.44500900 1
Zn Zn5 1 0.38960300 0.83461200 0.55499100 1
| # generated using pymatgen
data_NdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60794800
_cell_length_b 7.45989800
_cell_length_c 7.56177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2
_chemical_formula_sum 'Nd4 Zn8'
_cell_volume 259.93456745
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.75000000 0.46107600 1.0
Nd Nd1 1 0.00000000 0.25000000 0.53892400 1.0
Nd Nd2 1 0.50000000 0.25000000 0.96107600 1.0
Nd Nd3 1 0.50000000 0.75000000 0.03892400 1.0
Zn Zn4 1 0.00000000 0.05499100 0.16538800 1.0
Zn Zn5 1 0.00000000 0.94500900 0.83461200 1.0
Zn Zn6 1 0.50000000 0.94500900 0.66538800 1.0
Zn Zn7 1 0.50000000 0.05499100 0.33461200 1.0
Zn Zn8 1 0.50000000 0.55499100 0.66538800 1.0
Zn Zn9 1 0.50000000 0.44500900 0.33461200 1.0
Zn Zn10 1 0.00000000 0.44500900 0.16538800 1.0
Zn Zn11 1 0.00000000 0.55499100 0.83461200 1.0
| [
[
2.5515208527688045,
1.5343586311442532,
5.69686063160849
],
[
3.7607933290351925,
3.7762373426905707,
2.9092648096168485
],
[
2.5539642485716523,
4.7243221101113795,
5.691228154156654
],
[
3.7583499332323442,
0.5862738637234429,
2.9148972870686856
],
... | [
[
4.227321147040214,
0,
1.83383224846764
],
[
2.084993034763783,
5.310595973834823,
0.9830000819783009
],
[
0,
0,
5.789293110779399
]
] | [
60,
60,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.366722 | 0 | 0 | 74 | 74 | [
"Nd",
"Zn"
] |
mp-21197 | mp-21197 | NdIn3 | # generated using pymatgen
data_NdIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72355300
_cell_length_b 4.72355300
_cell_length_c 4.72355300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn3
_chemical_formula_sum 'Nd1 In3'
_cell_volume 105.39169226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NdIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72355300
_cell_length_b 4.72355300
_cell_length_c 4.72355300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn3
_chemical_formula_sum 'Nd1 In3'
_cell_volume 105.39169226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.3617765,
0,
2.3617765
],
[
-1.4461710155132194e-16,
2.3617765,
2.3617765
],
[
2.3617765,
2.3617765,
2.892342031026439e-16
]
] | [
[
4.723553,
0,
2.892342031026439e-16
],
[
-2.892342031026439e-16,
4.723553,
2.892342031026439e-16
],
[
0,
0,
4.723553
]
] | [
60,
49,
49,
49
] | [
1,
1,
1
] | -0.462887 | 0 | 0 | 221 | 221 | [
"Nd",
"In"
] |
mp-6068 | mp-6068 | Sr2TbRuO6 | # generated using pymatgen
data_Sr2TbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89708100
_cell_length_b 5.82291100
_cell_length_c 10.07661616
_cell_angle_alpha 55.12409068
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbRuO6
_chemical_formula_sum 'Sr4 Tb2 Ru2 O12'
_cell_volume 283.86612732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46166700 0.75974900 0.24939400 1
Sr Sr1 1 0.96166700 0.24025100 0.25060600 1
Sr Sr2 1 0.03833300 0.75974900 0.74939400 1
Sr Sr3 1 0.53833300 0.24025100 0.75060600 1
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.19778800 0.23101000 0.03974400 1
O O9 1 0.69778800 0.76899000 0.46025600 1
O O10 1 0.80221200 0.76899000 0.96025600 1
O O11 1 0.30221200 0.23101000 0.53974400 1
O O12 1 0.72801700 0.15221200 0.04245100 1
O O13 1 0.22801700 0.84778800 0.45754900 1
O O14 1 0.27198300 0.84778800 0.95754900 1
O O15 1 0.77198300 0.15221200 0.54245100 1
O O16 1 0.52128800 0.31038900 0.26679700 1
O O17 1 0.02128800 0.68961100 0.23320300 1
O O18 1 0.47871200 0.68961100 0.73320300 1
O O19 1 0.97871200 0.31038900 0.76679700 1
| # generated using pymatgen
data_Sr2TbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82291100
_cell_length_b 5.89708100
_cell_length_c 10.07661616
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87590932
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbRuO6
_chemical_formula_sum 'Sr4 Tb2 Ru2 O12'
_cell_volume 283.86612735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24025100 0.53833300 0.24939400 1.0
Sr Sr1 1 0.75974900 0.03833300 0.25060600 1.0
Sr Sr2 1 0.24025100 0.96166700 0.74939400 1.0
Sr Sr3 1 0.75974900 0.46166700 0.75060600 1.0
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb5 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.76899000 0.80221200 0.03974400 1.0
O O9 1 0.23101000 0.30221200 0.46025600 1.0
O O10 1 0.23101000 0.19778800 0.96025600 1.0
O O11 1 0.76899000 0.69778800 0.53974400 1.0
O O12 1 0.84778800 0.27198300 0.04245100 1.0
O O13 1 0.15221200 0.77198300 0.45754900 1.0
O O14 1 0.15221200 0.72801700 0.95754900 1.0
O O15 1 0.84778800 0.22801700 0.54245100 1.0
O O16 1 0.68961100 0.47871200 0.26679700 1.0
O O17 1 0.31038900 0.97871200 0.23320300 1.0
O O18 1 0.31038900 0.52128800 0.73320300 1.0
O O19 1 0.68961100 0.02128800 0.76679700 1.0
| [
[
0.05323742156519613,
2.722487694027,
6.205656783599067
],
[
2.858138580031482,
5.671028194027,
6.216365564211175
],
[
2.9646134231618753,
0.22605280597299995,
2.093669662228156
],
[
5.769514581628161,
3.1745933059729996,
2.104378442840264
],
[
2.... | [
[
5.822752003193358,
0,
0.04303049184875501
],
[
-3.6109206854813364e-16,
5.897081,
3.6109206854813364e-16
],
[
0,
0,
8.267004734590575
]
] | [
38,
38,
38,
38,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.84915 | 0.1901 | 0 | 14 | 14 | [
"O",
"Ru",
"Sr",
"Tb"
] |
mp-977435 | mp-977435 | ZrAlRh2 | # generated using pymatgen
data_ZrAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48967693
_cell_length_b 4.48967693
_cell_length_c 4.48967693
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlRh2
_chemical_formula_sum 'Zr1 Al1 Rh2'
_cell_volume 63.99267637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ZrAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34936201
_cell_length_b 6.34936201
_cell_length_c 6.34936201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlRh2
_chemical_formula_sum 'Zr4 Al4 Rh8'
_cell_volume 255.97070610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.5921161841099525,
1.8329029314075453,
4.489676929999999
],
[
3.8881742761649285,
2.7493543971113175,
6.734515394999999
],
[
1.296058092054976,
0.9164514657037724,
2.2448384649999986
]
] | [
[
3.888174276164929,
0,
2.2448384649999995
],
[
1.2960580920549756,
3.66580586281509,
2.2448384649999995
],
[
0,
0,
4.48967693
]
] | [
40,
13,
45,
45
] | [
1,
1,
1
] | -0.944934 | 0 | 0 | 225 | 225 | [
"Zr",
"Al",
"Rh"
] |
mp-1206892 | mp-1206892 | Ho2MgPd2 | # generated using pymatgen
data_Ho2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83195400
_cell_length_b 7.60376000
_cell_length_c 7.60376000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgPd2
_chemical_formula_sum 'Ho4 Mg2 Pd4'
_cell_volume 221.55272105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17096300 0.67096300 1
Ho Ho1 1 0.50000000 0.82903700 0.32903700 1
Ho Ho2 1 0.50000000 0.32903700 0.17096300 1
Ho Ho3 1 0.50000000 0.67096300 0.82903700 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Pd Pd6 1 0.00000000 0.63071800 0.13071800 1
Pd Pd7 1 0.00000000 0.36928200 0.86928200 1
Pd Pd8 1 0.00000000 0.86928200 0.63071800 1
Pd Pd9 1 0.00000000 0.13071800 0.36928200 1
| # generated using pymatgen
data_Ho2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60376000
_cell_length_b 7.60376000
_cell_length_c 3.83195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgPd2
_chemical_formula_sum 'Ho4 Mg2 Pd4'
_cell_volume 221.55272105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67096300 0.17096300 0.50000000 1.0
Ho Ho1 1 0.32903700 0.82903700 0.50000000 1.0
Ho Ho2 1 0.17096300 0.32903700 0.50000000 1.0
Ho Ho3 1 0.82903700 0.67096300 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.13071800 0.63071800 0.00000000 1.0
Pd Pd7 1 0.86928200 0.36928200 0.00000000 1.0
Pd Pd8 1 0.63071800 0.86928200 0.00000000 1.0
Pd Pd9 1 0.36928200 0.13071800 0.00000000 1.0
| [
[
1.915977,
1.29996162088,
5.10184162088
],
[
1.9159769999999996,
6.303798379120001,
2.5019183791200006
],
[
1.9159769999999998,
2.50191837912,
1.2999616208800004
],
[
1.9159769999999998,
5.10184162088,
6.303798379120001
],
[
0,
0,
0
],
... | [
[
3.831954,
0,
2.346395100289948e-16
],
[
-4.65596017274234e-16,
7.60376,
4.65596017274234e-16
],
[
0,
0,
7.60376
]
] | [
67,
67,
67,
67,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.787554 | 0 | 0.007117 | 127 | 127 | [
"Ho",
"Mg",
"Pd"
] |
mp-9389 | mp-9389 | HoCuGe | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25891561
_cell_length_b 4.25891561
_cell_length_c 7.16218200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999397
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 112.50558456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.75047400 1
Ho Ho1 1 0.00000000 0.00000000 0.25047400 1
Cu Cu2 1 0.66666700 0.33333300 0.53596300 1
Cu Cu3 1 0.33333300 0.66666700 0.03596300 1
Ge Ge4 1 0.33333300 0.66666700 0.47426400 1
Ge Ge5 1 0.66666700 0.33333300 0.97426400 1
| # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25891561
_cell_length_b 4.25891561
_cell_length_c 7.16218200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 112.50557763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.75047400 1.0
Ho Ho1 1 0.00000000 0.00000000 0.25047400 1.0
Cu Cu2 1 0.66666667 0.33333333 0.53596300 1.0
Cu Cu3 1 0.33333333 0.66666667 0.03596300 1.0
Ge Ge4 1 0.33333333 0.66666667 0.47426400 1.0
Ge Ge5 1 0.66666667 0.33333333 0.97426400 1.0
| [
[
0,
0,
1.7871506257319993
],
[
0,
0,
5.368241625731999
],
[
-6.613429063981856e-16,
2.458885999185635,
3.323517448734
],
[
2.1294579990860596,
1.2294429995928173,
6.904608448734001
],
[
2.1294579990860596,
1.2294429995928173,
3.76541691595... | [
[
4.258915998172119,
0,
1.2064527124729707e-15
],
[
-2.129457999086061,
3.6883289987784527,
2.6078336848125984e-16
],
[
0,
0,
7.162182
]
] | [
67,
67,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.686106 | 0 | 0 | 186 | 186 | [
"Ho",
"Cu",
"Ge"
] |
mp-1014168 | mp-1014168 | CsPbBr3 | # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45961172
_cell_length_b 8.45961172
_cell_length_c 8.45961172
_cell_angle_alpha 120.09771597
_cell_angle_beta 120.09771597
_cell_angle_gamma 89.83083414
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbBr3
_chemical_formula_sum 'Cs2 Pb2 Br6'
_cell_volume 427.45689329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1
Br Br4 1 0.25000000 0.25000000 0.00000000 1
Br Br5 1 0.75000000 0.75000000 0.00000000 1
Br Br6 1 0.71923100 0.21923100 0.93846300 1
Br Br7 1 0.28076900 0.78076900 0.06153700 1
Br Br8 1 0.21923100 0.28076900 0.50000000 1
Br Br9 1 0.78076900 0.71923100 0.50000000 1
| # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44711400
_cell_length_b 8.44711400
_cell_length_c 11.98134600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbBr3
_chemical_formula_sum 'Cs4 Pb4 Br12'
_cell_volume 854.91378642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.00000000 0.00000000 0.25000000 1.0
Br Br9 1 0.50000000 0.50000000 0.25000000 1.0
Br Br10 1 0.21923150 0.71923150 0.00000000 1.0
Br Br11 1 0.28076850 0.78076850 0.50000000 1.0
Br Br12 1 0.21923150 0.28076850 0.50000000 1.0
Br Br13 1 0.78076850 0.71923150 0.50000000 1.0
Br Br14 1 0.50000000 0.50000000 0.75000000 1.0
Br Br15 1 0.00000000 0.00000000 0.75000000 1.0
Br Br16 1 0.71923150 0.21923150 0.50000000 1.0
Br Br17 1 0.78076850 0.28076850 0.00000000 1.0
Br Br18 1 0.71923150 0.78076850 0.00000000 1.0
Br Br19 1 0.28076850 0.21923150 0.00000000 1.0
| [
[
4.881741491326936,
1.7259543811667333,
0.012488488791005331
],
[
0.007196040473120454,
5.1778631435002,
0.012488489004963072
],
[
0,
0,
0
],
[
2.4444687659000284,
3.4519087623334666,
-4.217317371102015
],
[
1.2222343829500142,
1.7259543811667... | [
[
7.319014216753844,
0,
-4.217317371315975
],
[
-2.430076684953787,
6.903817524666931,
-4.217317370888058
],
[
0,
0,
8.45961172
]
] | [
55,
55,
82,
82,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.627911 | 1.8178 | 0.008982 | 140 | 140 | [
"Cs",
"Pb",
"Br"
] |
mp-569886 | mp-569886 | KIn9Ni2 | # generated using pymatgen
data_KIn9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84172931
_cell_length_b 8.84172931
_cell_length_c 4.36531700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn9Ni2
_chemical_formula_sum 'K1 In9 Ni2'
_cell_volume 295.54313162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.79187000 0.58374000 0.50000000 1
In In2 1 0.58374000 0.79187000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
In In4 1 0.20813000 0.41626000 0.50000000 1
In In5 1 0.79187000 0.20813000 0.50000000 1
In In6 1 0.20813000 0.79187000 0.50000000 1
In In7 1 0.41626000 0.20813000 0.50000000 1
In In8 1 0.50000000 0.00000000 0.00000000 1
In In9 1 0.00000000 0.50000000 0.00000000 1
Ni Ni10 1 0.33333300 0.66666700 0.00000000 1
Ni Ni11 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_KIn9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84172931
_cell_length_b 8.84172931
_cell_length_c 4.36531700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn9Ni2
_chemical_formula_sum 'K1 In9 Ni2'
_cell_volume 295.54311611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.79187000 0.58374000 0.50000000 1.0
In In2 1 0.58374000 0.79187000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.20813000 0.41626000 0.50000000 1.0
In In5 1 0.79187000 0.20813000 0.50000000 1.0
In In6 1 0.20813000 0.79187000 0.50000000 1.0
In In7 1 0.41626000 0.20813000 0.50000000 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni11 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.1826585000000005,
1.5936852503647156,
6.081385485095172
],
[
2.1826585000000014,
3.1873705007294304,
-2.859387568089393e-7
],
[
1.4657986512006697e-15,
3.828581296220428,
6.631296639038274
],
[
2.1826585000000023,
6.06347734207... | [
[
4.365317,
0,
2.6729857456567634e-16
],
[
2.9315973024013394e-15,
7.657162592440856,
-4.420865341923453
],
[
0,
0,
8.84172931
]
] | [
19,
49,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.104647 | 0 | 0.022555 | 191 | 191 | [
"K",
"In",
"Ni"
] |
mp-865731 | mp-865731 | Li2HgPd | # generated using pymatgen
data_Li2HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44737073
_cell_length_b 4.44737073
_cell_length_c 4.44737073
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgPd
_chemical_formula_sum 'Li2 Hg1 Pd1'
_cell_volume 62.20066128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28953200
_cell_length_b 6.28953200
_cell_length_c 6.28953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgPd
_chemical_formula_sum 'Li8 Hg4 Pd4'
_cell_volume 248.80264552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 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
| [
[
3.851536032227344,
2.723447246372283,
6.671056095000001
],
[
1.283845344075781,
0.9078157487907611,
2.223685365
],
[
2.567690688151563,
1.8156314975815218,
4.44737073
],
[
0,
0,
0
]
] | [
[
3.8515360322273438,
0,
2.2236853650000006
],
[
1.283845344075781,
3.6312629951630444,
2.223685365
],
[
0,
0,
4.447370729999999
]
] | [
3,
3,
80,
46
] | [
1,
1,
1
] | -0.421929 | 0 | 0 | 225 | 225 | [
"Li",
"Hg",
"Pd"
] |
mp-19421 | mp-19421 | FeWO4 | # generated using pymatgen
data_FeWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82030321
_cell_length_b 5.11534776
_cell_length_c 5.76949405
_cell_angle_alpha 89.99318410
_cell_angle_beta 89.98609221
_cell_angle_gamma 89.13522717
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeWO4
_chemical_formula_sum 'Fe2 W2 O8'
_cell_volume 142.24524806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49998400 0.74998700 0.33400400 1
Fe Fe1 1 0.49997800 0.25001000 0.66596500 1
W W2 1 0.00000700 0.25001500 0.17282200 1
W W3 1 0.99999300 0.75002900 0.82718500 1
O O4 1 0.74444900 0.39312500 0.37350600 1
O O5 1 0.25544900 0.10674200 0.37339500 1
O O6 1 0.25555000 0.60686400 0.62653500 1
O O7 1 0.74454800 0.89320300 0.62657200 1
O O8 1 0.78879400 0.43320500 0.89002100 1
O O9 1 0.21125300 0.06683400 0.88994000 1
O O10 1 0.78879000 0.93319300 0.11004400 1
O O11 1 0.21120600 0.56679200 0.11001300 1
| # generated using pymatgen
data_FeWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82030321
_cell_length_b 5.76949405
_cell_length_c 5.11534776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.86477283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeWO4
_chemical_formula_sum 'Fe2 W2 O8'
_cell_volume 142.24525317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.66599600 0.75000000 1.0
Fe Fe1 1 0.50000000 0.33400400 0.25000000 1.0
W W2 1 0.00000000 0.82717800 0.25000000 1.0
W W3 1 0.00000000 0.17282200 0.75000000 1.0
O O4 1 0.74446500 0.62649400 0.10686200 1.0
O O5 1 0.25553500 0.62649400 0.39313800 1.0
O O6 1 0.25553500 0.37350600 0.89313800 1.0
O O7 1 0.74446500 0.37350600 0.60686200 1.0
O O8 1 0.78881000 0.10997900 0.06678200 1.0
O O9 1 0.21119000 0.10997900 0.43321800 1.0
O O10 1 0.78881000 0.89002100 0.56678200 1.0
O O11 1 0.21119000 0.89002100 0.93321800 1.0
| [
[
2.46797606666035,
3.836007327144747,
1.9280754872801824
],
[
2.4293471464168985,
1.2787424206812361,
3.843018247968539
],
[
0.01933578722802535,
1.2787679945066965,
0.997247648337018
],
[
4.878174225932573,
3.8362221472786158,
4.774065400748556
],
[
... | [
[
4.820303067991172,
0,
0.0011700646137014444
],
[
0.07720354821330484,
5.114765092121259,
0.0006085212385886705
],
[
0,
0,
5.76949405
]
] | [
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.0227 | 2.6113 | 0 | 13 | 13 | [
"Fe",
"W",
"O"
] |
mp-1214711 | mp-1214711 | Ba2EuCoCu2O7 | # generated using pymatgen
data_Ba2EuCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90179100
_cell_length_b 3.92760500
_cell_length_c 11.98501600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuCoCu2O7
_chemical_formula_sum 'Ba2 Eu1 Co1 Cu2 O7'
_cell_volume 183.66670087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18524200 1
Ba Ba1 1 0.50000000 0.50000000 0.81475800 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.35767300 1
Cu Cu5 1 0.00000000 0.00000000 0.64232700 1
O O6 1 0.50000000 0.00000000 0.37175800 1
O O7 1 0.50000000 0.00000000 0.62824200 1
O O8 1 0.00000000 0.00000000 0.15019300 1
O O9 1 0.00000000 0.00000000 0.84980700 1
O O10 1 0.00000000 0.50000000 0.37205500 1
O O11 1 0.00000000 0.50000000 0.62794500 1
O O12 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Ba2EuCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90179100
_cell_length_b 3.92760500
_cell_length_c 11.98501600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuCoCu2O7
_chemical_formula_sum 'Ba2 Eu1 Co1 Cu2 O7'
_cell_volume 183.66670087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18524200 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81475800 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.35767300 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64232700 1.0
O O6 1 0.50000000 0.00000000 0.37175800 1.0
O O7 1 0.50000000 0.00000000 0.62824200 1.0
O O8 1 0.00000000 0.00000000 0.15019300 1.0
O O9 1 0.00000000 0.00000000 0.84980700 1.0
O O10 1 0.00000000 0.50000000 0.37205500 1.0
O O11 1 0.00000000 0.50000000 0.62794500 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
1.9508954999999997,
1.9638025,
2.220128333872
],
[
1.9508954999999997,
1.9638025,
9.764887666128
],
[
1.9508954999999997,
1.9638025,
5.992508
],
[
0,
0,
0
],
[
0,
0,
4.286716627768
],
[
0,
0,
7.6982993722319994
],
[
... | [
[
3.901791,
0,
2.3891579295459753e-16
],
[
-2.40496444578257e-16,
3.927605,
2.40496444578257e-16
],
[
0,
0,
11.985016
]
] | [
56,
56,
63,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.080591 | 0 | 0.036157 | 47 | 47 | [
"Ba",
"Co",
"Cu",
"Eu",
"O"
] |
mp-1078429 | mp-1078429 | EuGa3Pd | # generated using pymatgen
data_EuGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14688733
_cell_length_b 6.14688733
_cell_length_c 5.93199700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.90558465
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa3Pd
_chemical_formula_sum 'Eu2 Ga6 Pd2'
_cell_volume 199.87395917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23380600 0.76619400 0.75000000 1
Eu Eu1 1 0.76619400 0.23380600 0.25000000 1
Ga Ga2 1 0.66413800 0.33586200 0.75000000 1
Ga Ga3 1 0.33586200 0.66413800 0.25000000 1
Ga Ga4 1 0.71530400 0.71530400 0.00000000 1
Ga Ga5 1 0.71530400 0.71530400 0.50000000 1
Ga Ga6 1 0.28469600 0.28469600 0.00000000 1
Ga Ga7 1 0.28469600 0.28469600 0.50000000 1
Pd Pd8 1 0.90261800 0.09738200 0.75000000 1
Pd Pd9 1 0.09738200 0.90261800 0.25000000 1
| # generated using pymatgen
data_EuGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43211400
_cell_length_b 10.47687000
_cell_length_c 5.93199700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa3Pd
_chemical_formula_sum 'Eu4 Ga12 Pd4'
_cell_volume 399.74791805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.26619400 0.75000000 1.0
Eu Eu1 1 0.50000000 0.73380600 0.25000000 1.0
Eu Eu2 1 0.00000000 0.76619400 0.75000000 1.0
Eu Eu3 1 0.00000000 0.23380600 0.25000000 1.0
Ga Ga4 1 0.50000000 0.83586200 0.75000000 1.0
Ga Ga5 1 0.50000000 0.16413800 0.25000000 1.0
Ga Ga6 1 0.71530400 0.00000000 0.00000000 1.0
Ga Ga7 1 0.71530400 0.00000000 0.50000000 1.0
Ga Ga8 1 0.28469600 0.00000000 0.00000000 1.0
Ga Ga9 1 0.28469600 0.00000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.33586200 0.75000000 1.0
Ga Ga11 1 0.00000000 0.66413800 0.25000000 1.0
Ga Ga12 1 0.21530400 0.50000000 0.00000000 1.0
Ga Ga13 1 0.21530400 0.50000000 0.50000000 1.0
Ga Ga14 1 0.78469600 0.50000000 0.00000000 1.0
Ga Ga15 1 0.78469600 0.50000000 0.50000000 1.0
Pd Pd16 1 0.50000000 0.59738200 0.75000000 1.0
Pd Pd17 1 0.50000000 0.40261800 0.25000000 1.0
Pd Pd18 1 0.00000000 0.09738200 0.75000000 1.0
Pd Pd19 1 0.00000000 0.90261800 0.25000000 1.0
| [
[
1.4829992499999998,
4.1998984162130455,
-0.6940656936733217
],
[
4.44899775,
1.2816094215056595,
4.059353542665508
],
[
1.4829992499999998,
1.8410301853918796,
3.1481478926812945
],
[
4.44899775,
3.640477652326825,
0.21713995631089242
],
[
5.9319... | [
[
5.931997,
0,
3.632300569300851e-16
],
[
-3.3564555139816706e-16,
5.481507837718705,
-2.781599481007815
],
[
0,
0,
6.14688733
]
] | [
63,
63,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.655722 | 0 | 0 | 63 | 63 | [
"Eu",
"Ga",
"Pd"
] |
mp-865548 | mp-865548 | TiInCo2 | # generated using pymatgen
data_TiInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24812218
_cell_length_b 4.24812218
_cell_length_c 4.24812218
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCo2
_chemical_formula_sum 'Ti1 In1 Co2'
_cell_volume 54.20957454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TiInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00775200
_cell_length_b 6.00775200
_cell_length_c 6.00775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCo2
_chemical_formula_sum 'Ti4 In4 Co8'
_cell_volume 216.83829832
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.452654484173421,
1.7342886176666177,
4.248122179999999
],
[
0,
0,
0
],
[
3.67898172626013,
2.6014329264999274,
6.372183269999999
],
[
1.226327242086711,
0.8671443088333083,
2.124061090000001
]
] | [
[
3.67898172626013,
0,
2.1240610899999997
],
[
1.2263272420867088,
3.4685772353332376,
2.12406109
],
[
0,
0,
4.248122179999999
]
] | [
22,
49,
27,
27
] | [
1,
1,
1
] | -0.23918 | 0 | 0 | 225 | 225 | [
"Ti",
"In",
"Co"
] |
mp-2951 | mp-2951 | CdGeO3 | # generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16397119
_cell_length_b 7.16397119
_cell_length_c 5.48468821
_cell_angle_alpha 80.62062279
_cell_angle_beta 80.62062279
_cell_angle_gamma 87.16736835
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeO3
_chemical_formula_sum 'Cd4 Ge4 O12'
_cell_volume 273.93608249
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71238500 0.28761500 0.75000000 1
Cd Cd1 1 0.28761500 0.71238500 0.25000000 1
Cd Cd2 1 0.09762800 0.90237200 0.75000000 1
Cd Cd3 1 0.90237200 0.09762800 0.25000000 1
Ge Ge4 1 0.20670200 0.38328600 0.77303500 1
Ge Ge5 1 0.61671400 0.79329800 0.72696500 1
Ge Ge6 1 0.79329800 0.61671400 0.22696500 1
Ge Ge7 1 0.38328600 0.20670200 0.27303500 1
O O8 1 0.39311200 0.85608300 0.87018200 1
O O9 1 0.14391700 0.60688800 0.62981800 1
O O10 1 0.60688800 0.14391700 0.12981800 1
O O11 1 0.85608300 0.39311200 0.37018200 1
O O12 1 0.70023300 0.59551600 0.94183700 1
O O13 1 0.40448400 0.29976700 0.55816300 1
O O14 1 0.29976700 0.40448400 0.05816300 1
O O15 1 0.59551600 0.70023300 0.44183700 1
O O16 1 0.21361800 0.02846800 0.34676300 1
O O17 1 0.97153200 0.78638200 0.15323700 1
O O18 1 0.78638200 0.97153200 0.65323700 1
O O19 1 0.02846800 0.21361800 0.84676300 1
| # generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37870600
_cell_length_b 9.87787400
_cell_length_c 5.48468821
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.00190415
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeO3
_chemical_formula_sum 'Cd8 Ge8 O24'
_cell_volume 547.87216460
_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
Cd Cd0 1 0.00000000 0.28761500 0.75000000 1.0
Cd Cd1 1 0.00000000 0.71238500 0.25000000 1.0
Cd Cd2 1 0.00000000 0.90237200 0.75000000 1.0
Cd Cd3 1 0.00000000 0.09762800 0.25000000 1.0
Cd Cd4 1 0.50000000 0.78761500 0.75000000 1.0
Cd Cd5 1 0.50000000 0.21238500 0.25000000 1.0
Cd Cd6 1 0.50000000 0.40237200 0.75000000 1.0
Cd Cd7 1 0.50000000 0.59762800 0.25000000 1.0
Ge Ge8 1 0.20500600 0.58829200 0.77303500 1.0
Ge Ge9 1 0.79499400 0.58829200 0.72696500 1.0
Ge Ge10 1 0.79499400 0.41170800 0.22696500 1.0
Ge Ge11 1 0.20500600 0.41170800 0.27303500 1.0
Ge Ge12 1 0.70500600 0.08829200 0.77303500 1.0
Ge Ge13 1 0.29499400 0.08829200 0.72696500 1.0
Ge Ge14 1 0.29499400 0.91170800 0.22696500 1.0
Ge Ge15 1 0.70500600 0.91170800 0.27303500 1.0
O O16 1 0.87540250 0.73148550 0.87018200 1.0
O O17 1 0.12459750 0.73148550 0.62981800 1.0
O O18 1 0.12459750 0.26851450 0.12981800 1.0
O O19 1 0.87540250 0.26851450 0.37018200 1.0
O O20 1 0.85212550 0.44764150 0.94183700 1.0
O O21 1 0.14787450 0.44764150 0.55816300 1.0
O O22 1 0.14787450 0.55235850 0.05816300 1.0
O O23 1 0.85212550 0.55235850 0.44183700 1.0
O O24 1 0.37895700 0.40742500 0.34676300 1.0
O O25 1 0.62104300 0.40742500 0.15323700 1.0
O O26 1 0.62104300 0.59257500 0.65323700 1.0
O O27 1 0.37895700 0.59257500 0.84676300 1.0
O O28 1 0.37540250 0.23148550 0.87018200 1.0
O O29 1 0.62459750 0.23148550 0.62981800 1.0
O O30 1 0.62459750 0.76851450 0.12981800 1.0
O O31 1 0.37540250 0.76851450 0.37018200 1.0
O O32 1 0.35212550 0.94764150 0.94183700 1.0
O O33 1 0.64787450 0.94764150 0.55816300 1.0
O O34 1 0.64787450 0.05235850 0.05816300 1.0
O O35 1 0.35212550 0.05235850 0.44183700 1.0
O O36 1 0.87895700 0.90742500 0.34676300 1.0
O O37 1 0.12104300 0.90742500 0.15323700 1.0
O O38 1 0.12104300 0.09257500 0.65323700 1.0
O O39 1 0.87895700 0.09257500 0.84676300 1.0
| [
[
2.1541738768572882,
5.0338877370395645,
2.5361348096847633
],
[
4.382048609404774,
2.0323583757218833,
5.875714185717614
],
[
1.4626584983990676,
0.6898634754966749,
6.722591668027235
],
[
5.073563987862994,
6.376382637264773,
1.6892573273751414
],
[... | [
[
5.411362779974503,
0,
0.8938442954002805
],
[
1.1248597062875587,
7.066246112761448,
0.3540335100020953
],
[
0,
0,
7.163971190000001
]
] | [
48,
48,
48,
48,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864465 | 1.5051 | 0.001223 | 15 | 15 | [
"Cd",
"Ge",
"O"
] |
mp-1183005 | mp-1183005 | Ag2Se | # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89078400
_cell_length_b 6.67292200
_cell_length_c 11.13631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 363.44274085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54635300 0.02826200 0.14824500 1
Ag Ag1 1 0.04635300 0.47173800 0.85175500 1
Ag Ag2 1 0.45364700 0.52826200 0.35175500 1
Ag Ag3 1 0.95364700 0.97173800 0.64824500 1
Ag Ag4 1 0.51706100 0.69320900 0.74926600 1
Ag Ag5 1 0.01706100 0.80679100 0.25073400 1
Ag Ag6 1 0.48293900 0.19320900 0.75073400 1
Ag Ag7 1 0.98293900 0.30679100 0.24926600 1
Se Se8 1 0.44979200 0.94316100 0.58151800 1
Se Se9 1 0.94979200 0.55683900 0.41848200 1
Se Se10 1 0.55020800 0.44316100 0.91848200 1
Se Se11 1 0.05020800 0.05683900 0.08151800 1
| # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89078400
_cell_length_b 6.67292200
_cell_length_c 11.13631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 363.44274085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54635300 0.02826200 0.14824500 1.0
Ag Ag1 1 0.04635300 0.47173800 0.85175500 1.0
Ag Ag2 1 0.45364700 0.52826200 0.35175500 1.0
Ag Ag3 1 0.95364700 0.97173800 0.64824500 1.0
Ag Ag4 1 0.51706100 0.69320900 0.74926600 1.0
Ag Ag5 1 0.01706100 0.80679100 0.25073400 1.0
Ag Ag6 1 0.48293900 0.19320900 0.75073400 1.0
Ag Ag7 1 0.98293900 0.30679100 0.24926600 1.0
Se Se8 1 0.44979200 0.94316100 0.58151800 1.0
Se Se9 1 0.94979200 0.55683900 0.41848200 1.0
Se Se10 1 0.55020800 0.44316100 0.91848200 1.0
Se Se11 1 0.05020800 0.05683900 0.08151800 1.0
| [
[
2.6720945107519998,
0.18859012156399999,
1.65090286893
],
[
0.2267025107519998,
3.1478708784359997,
9.48541113107
],
[
2.2186894892480002,
3.525051121564,
3.9172541310700004
],
[
4.664081489248,
6.484331878436,
7.2190598689300005
],
[
2.528833665... | [
[
4.890784,
0,
2.994741485460544e-16
],
[
-4.085986284129977e-16,
6.672922,
4.085986284129977e-16
],
[
0,
0,
11.136314
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.172258 | 1.7115 | 0.052264 | 19 | 19 | [
"Ag",
"Se"
] |
mp-10930 | mp-10930 | TbSF | # generated using pymatgen
data_TbSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80721100
_cell_length_b 3.80721100
_cell_length_c 6.87587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSF
_chemical_formula_sum 'Tb2 S2 F2'
_cell_volume 99.66485872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.77137000 1
Tb Tb1 1 0.50000000 0.00000000 0.22863000 1
S S2 1 0.50000000 0.00000000 0.64391300 1
S S3 1 0.00000000 0.50000000 0.35608700 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TbSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80721100
_cell_length_b 3.80721100
_cell_length_c 6.87587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSF
_chemical_formula_sum 'Tb2 S2 F2'
_cell_volume 99.66485872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.77137000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.22863000 1.0
S S2 1 0.50000000 0.00000000 0.64391300 1.0
S S3 1 0.00000000 0.50000000 0.35608700 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.1656221912071484e-16,
1.9036055,
5.30384601286
],
[
1.9036055,
0,
1.5720319871400001
],
[
1.9036055,
0,
4.427467230614
],
[
-1.1656221912071484e-16,
1.9036055,
2.448410769386
],
[
1.9036054999999998,
1.9036055,
2.331244382414297e-16
... | [
[
3.807211,
0,
2.331244382414297e-16
],
[
-2.331244382414297e-16,
3.807211,
2.331244382414297e-16
],
[
0,
0,
6.875878
]
] | [
65,
65,
16,
16,
9,
9
] | [
1,
1,
1
] | -3.321921 | 1.2582 | 0 | 129 | 129 | [
"Tb",
"S",
"F"
] |
mp-22600 | mp-22600 | Sc3P2 | # generated using pymatgen
data_Sc3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78360100
_cell_length_b 6.92643600
_cell_length_c 14.43527400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3P2
_chemical_formula_sum 'Sc12 P8'
_cell_volume 378.30335167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.63419600 0.56779700 1
Sc Sc1 1 0.25000000 0.36580400 0.43220300 1
Sc Sc2 1 0.75000000 0.13419600 0.93220300 1
Sc Sc3 1 0.25000000 0.86580400 0.06779700 1
Sc Sc4 1 0.25000000 0.16368100 0.22241500 1
Sc Sc5 1 0.75000000 0.83631900 0.77758500 1
Sc Sc6 1 0.25000000 0.66368100 0.27758500 1
Sc Sc7 1 0.75000000 0.33631900 0.72241500 1
Sc Sc8 1 0.25000000 0.00767300 0.60420600 1
Sc Sc9 1 0.75000000 0.99232700 0.39579400 1
Sc Sc10 1 0.25000000 0.50767300 0.89579400 1
Sc Sc11 1 0.75000000 0.49232700 0.10420600 1
P P12 1 0.25000000 0.25898400 0.04177800 1
P P13 1 0.75000000 0.74101600 0.95822200 1
P P14 1 0.25000000 0.75898400 0.45822200 1
P P15 1 0.75000000 0.24101600 0.54177800 1
P P16 1 0.25000000 0.12811300 0.79534800 1
P P17 1 0.75000000 0.87188700 0.20465200 1
P P18 1 0.25000000 0.62811300 0.70465200 1
P P19 1 0.75000000 0.37188700 0.29534800 1
| # generated using pymatgen
data_Sc3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78360100
_cell_length_b 6.92643600
_cell_length_c 14.43527400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3P2
_chemical_formula_sum 'Sc12 P8'
_cell_volume 378.30335167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.13419600 0.06779700 1.0
Sc Sc1 1 0.25000000 0.86580400 0.93220300 1.0
Sc Sc2 1 0.75000000 0.63419600 0.43220300 1.0
Sc Sc3 1 0.25000000 0.36580400 0.56779700 1.0
Sc Sc4 1 0.25000000 0.66368100 0.72241500 1.0
Sc Sc5 1 0.75000000 0.33631900 0.27758500 1.0
Sc Sc6 1 0.25000000 0.16368100 0.77758500 1.0
Sc Sc7 1 0.75000000 0.83631900 0.22241500 1.0
Sc Sc8 1 0.25000000 0.50767300 0.10420600 1.0
Sc Sc9 1 0.75000000 0.49232700 0.89579400 1.0
Sc Sc10 1 0.25000000 0.00767300 0.39579400 1.0
Sc Sc11 1 0.75000000 0.99232700 0.60420600 1.0
P P12 1 0.25000000 0.75898400 0.54177800 1.0
P P13 1 0.75000000 0.24101600 0.45822200 1.0
P P14 1 0.25000000 0.25898400 0.95822200 1.0
P P15 1 0.75000000 0.74101600 0.04177800 1.0
P P16 1 0.25000000 0.62811300 0.29534800 1.0
P P17 1 0.75000000 0.37188700 0.70465200 1.0
P P18 1 0.25000000 0.12811300 0.20465200 1.0
P P19 1 0.75000000 0.87188700 0.79534800 1.0
| [
[
2.8377007499999993,
4.3927180054559996,
8.196305271378
],
[
0.9459002499999999,
2.5337179945440003,
6.238968728622
],
[
2.8377007499999998,
0.9295000054560001,
13.456605728622
],
[
0.9459002499999997,
5.996935994544,
0.9786682713780004
],
[
0.945... | [
[
3.783601,
0,
2.316787426950362e-16
],
[
-4.241218838449498e-16,
6.926436,
4.241218838449498e-16
],
[
0,
0,
14.435274
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.280636 | 0 | 0 | 62 | 62 | [
"P",
"Sc"
] |
mp-3708 | mp-3708 | Tl(FeTe)3 | # generated using pymatgen
data_Tl(FeTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45290983
_cell_length_b 9.45290983
_cell_length_c 4.25184900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(FeTe)3
_chemical_formula_sum 'Tl2 Fe6 Te6'
_cell_volume 329.03303227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Tl Tl1 1 0.33333300 0.66666700 0.75000000 1
Fe Fe2 1 0.16194500 0.14142500 0.25000000 1
Fe Fe3 1 0.02052000 0.16194500 0.75000000 1
Fe Fe4 1 0.14142500 0.97948000 0.75000000 1
Fe Fe5 1 0.85857500 0.02052000 0.25000000 1
Fe Fe6 1 0.97948000 0.83805500 0.25000000 1
Fe Fe7 1 0.83805500 0.85857500 0.75000000 1
Te Te8 1 0.04435900 0.34644500 0.25000000 1
Te Te9 1 0.69791400 0.04435900 0.75000000 1
Te Te10 1 0.34644500 0.30208600 0.75000000 1
Te Te11 1 0.65355500 0.69791400 0.25000000 1
Te Te12 1 0.30208600 0.95564100 0.25000000 1
Te Te13 1 0.95564100 0.65355500 0.75000000 1
| # generated using pymatgen
data_Tl(FeTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45290983
_cell_length_b 9.45290983
_cell_length_c 4.25184900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(FeTe)3
_chemical_formula_sum 'Tl2 Fe6 Te6'
_cell_volume 329.03302846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Tl Tl1 1 0.33333333 0.66666667 0.75000000 1.0
Fe Fe2 1 0.16194500 0.14142500 0.25000000 1.0
Fe Fe3 1 0.02052000 0.16194500 0.75000000 1.0
Fe Fe4 1 0.14142500 0.97948000 0.75000000 1.0
Fe Fe5 1 0.85857500 0.02052000 0.25000000 1.0
Fe Fe6 1 0.97948000 0.83805500 0.25000000 1.0
Fe Fe7 1 0.83805500 0.85857500 0.75000000 1.0
Te Te8 1 0.04435900 0.34644500 0.25000000 1.0
Te Te9 1 0.69791400 0.04435900 0.75000000 1.0
Te Te10 1 0.34644500 0.30208600 0.75000000 1.0
Te Te11 1 0.65355500 0.69791400 0.25000000 1.0
Te Te12 1 0.30208600 0.95564100 0.25000000 1.0
Te Te13 1 0.95564100 0.65355500 0.75000000 1.0
| [
[
3.188886750000001,
2.7288200507597336,
4.7264548573714595
],
[
1.062962250000002,
5.457640101519466,
-1.152570821948451e-7
],
[
3.1888867500000027,
6.860703862918345,
5.297906801610414
],
[
1.062962250000003,
8.01847398995443,
-3.2925904567744615
],
... | [
[
4.251849,
0,
2.603506634153937e-16
],
[
3.134242509402889e-15,
8.1864601522792,
-4.726455087885624
],
[
0,
0,
9.45290983
]
] | [
81,
81,
26,
26,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.311187 | 0 | 0.030789 | 176 | 176 | [
"Fe",
"Te",
"Tl"
] |
mp-1205971 | mp-1205971 | K2SnF6 | # generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88753300
_cell_length_b 5.97272648
_cell_length_c 5.97272648
_cell_angle_alpha 120.00000532
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K2 Sn1 F6'
_cell_volume 150.99604242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67993300 0.66666700 0.33333300 1
K K1 1 0.32006700 0.33333300 0.66666700 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77398700 0.16190000 0.32379900 1
F F4 1 0.22601300 0.83810000 0.67620100 1
F F5 1 0.77398700 0.16190000 0.83810000 1
F F6 1 0.22601300 0.83810000 0.16190000 1
F F7 1 0.77398700 0.67620100 0.83810000 1
F F8 1 0.22601300 0.32379900 0.16190000 1
| # generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97272624
_cell_length_b 5.97272624
_cell_length_c 4.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K2 Sn1 F6'
_cell_volume 150.99603837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.32006700 1.0
K K1 1 0.66666667 0.33333333 0.67993300 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.83810050 0.67620100 0.22601300 1.0
F F4 1 0.16189950 0.32379900 0.77398700 1.0
F F5 1 0.32379900 0.16189950 0.22601300 1.0
F F6 1 0.67620100 0.83810050 0.77398700 1.0
F F7 1 0.83810050 0.16189950 0.22601300 1.0
F F8 1 0.16189950 0.83810050 0.77398700 1.0
| [
[
3.323194975289,
1.7241775280825444,
2.9863634000925026
],
[
1.564338024711,
3.4483550561650884,
3.2018500395520296e-7
],
[
0,
0,
0
],
[
3.782887004071,
1.6748608782467993,
-0.000002830849863643076
],
[
1.1046459959289998,
3.4976717060008338,
... | [
[
4.887533,
0,
2.9927508220885304e-16
],
[
-3.167262736392125e-16,
5.172532584247633,
-2.9863627597224944
],
[
0,
0,
5.97272648
]
] | [
19,
19,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.024579 | 5.1508 | 0 | 164 | 164 | [
"F",
"K",
"Sn"
] |
mp-1068977 | mp-1068977 | K2PdC2 | # generated using pymatgen
data_K2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18602081
_cell_length_b 5.18602081
_cell_length_c 5.29606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001034
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdC2
_chemical_formula_sum 'K2 Pd1 C2'
_cell_volume 123.35364680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.72165500 1
K K1 1 0.33333300 0.66666700 0.27834500 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
C C3 1 0.00000000 0.00000000 0.61979000 1
C C4 1 0.00000000 0.00000000 0.38021000 1
| # generated using pymatgen
data_K2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18602081
_cell_length_b 5.18602081
_cell_length_c 5.29606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdC2
_chemical_formula_sum 'K2 Pd1 C2'
_cell_volume 123.35365964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.72165500 1.0
K K1 1 0.33333333 0.66666667 0.27834500 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
C C3 1 0.00000000 0.00000000 0.61979000 1.0
C C4 1 0.00000000 0.00000000 0.38021000 1.0
| [
[
9.596064682651949e-17,
2.994150666660796,
1.4741318207000005
],
[
2.5930099997408695,
1.4970753333303979,
3.8219281793000004
],
[
0,
0,
0
],
[
0,
0,
2.0136149726
],
[
0,
0,
3.2824450274
]
] | [
[
5.186019999481738,
0,
1.4690799015522071e-15
],
[
-2.5930099997408695,
4.491225999991195,
3.175521892639032e-16
],
[
0,
0,
5.29606
]
] | [
19,
19,
46,
6,
6
] | [
1,
1,
1
] | 0.006045 | 1.9334 | 0.022448 | 164 | 164 | [
"C",
"K",
"Pd"
] |
mp-3824 | mp-3824 | Ta9(NiS3)2 | # generated using pymatgen
data_Ta9(NiS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19993540
_cell_length_b 10.19993540
_cell_length_c 3.39652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(NiS3)2
_chemical_formula_sum 'Ta9 Ni2 S6'
_cell_volume 306.02739589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.73683100 0.19735900 0.50000000 1
Ta Ta1 1 0.80264100 0.53947300 0.50000000 1
Ta Ta2 1 0.46052700 0.26316900 0.50000000 1
Ta Ta3 1 0.26316900 0.46052700 0.50000000 1
Ta Ta4 1 0.53947300 0.80264100 0.50000000 1
Ta Ta5 1 0.19735900 0.73683100 0.50000000 1
Ta Ta6 1 0.00000000 0.45426000 0.00000000 1
Ta Ta7 1 0.54574000 0.54574000 0.00000000 1
Ta Ta8 1 0.45426000 0.00000000 0.00000000 1
Ni Ni9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.33333300 0.66666700 0.00000000 1
S S11 1 0.00000000 0.70435200 0.00000000 1
S S12 1 0.29564800 0.29564800 0.00000000 1
S S13 1 0.70435200 0.00000000 0.00000000 1
S S14 1 0.00000000 0.27148900 0.50000000 1
S S15 1 0.72851100 0.72851100 0.50000000 1
S S16 1 0.27148900 0.00000000 0.50000000 1
| # generated using pymatgen
data_Ta9(NiS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19993540
_cell_length_b 10.19993540
_cell_length_c 3.39652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(NiS3)2
_chemical_formula_sum 'Ta9 Ni2 S6'
_cell_volume 306.02738389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.73683100 0.19735900 0.50000000 1.0
Ta Ta1 1 0.80264100 0.53947200 0.50000000 1.0
Ta Ta2 1 0.46052800 0.26316900 0.50000000 1.0
Ta Ta3 1 0.26316900 0.46052800 0.50000000 1.0
Ta Ta4 1 0.53947200 0.80264100 0.50000000 1.0
Ta Ta5 1 0.19735900 0.73683100 0.50000000 1.0
Ta Ta6 1 0.00000000 0.45426000 0.00000000 1.0
Ta Ta7 1 0.54574000 0.54574000 0.00000000 1.0
Ta Ta8 1 0.45426000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.33333333 0.66666667 0.00000000 1.0
S S11 1 0.00000000 0.70435200 0.00000000 1.0
S S12 1 0.29564800 0.29564800 0.00000000 1.0
S S13 1 0.70435200 0.00000000 0.00000000 1.0
S S14 1 0.00000000 0.27148900 0.50000000 1.0
S S15 1 0.72851100 0.72851100 0.50000000 1.0
S S16 1 0.27148900 0.00000000 0.50000000 1.0
| [
[
1.6982625000000005,
2.3246779708532577,
3.3552022924198264
],
[
1.6982625000000007,
1.7433516852274689,
6.509114156986589
],
[
1.6982625000000018,
4.765382696936642,
5.4356013507671115
],
[
1.6982625000000025,
6.508725548760591,
-1.7447758915843963
],
... | [
[
3.396525,
0,
2.0797717347369818e-16
],
[
3.3819292220184725e-15,
8.833403519613848,
-5.099968299728971
],
[
0,
0,
10.1999354
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.922009 | 0 | 0 | 189 | 189 | [
"Ni",
"S",
"Ta"
] |
mp-1080121 | mp-1080121 | KSe3 | # generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46610241
_cell_length_b 6.46610241
_cell_length_c 8.35440910
_cell_angle_alpha 70.61404621
_cell_angle_beta 70.61404621
_cell_angle_gamma 50.06009741
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe3
_chemical_formula_sum 'K2 Se6'
_cell_volume 249.19847285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96709500 0.82775700 0.75208200 1
K K1 1 0.17224300 0.03290500 0.24791800 1
Se Se2 1 0.70169100 0.57072000 0.47861500 1
Se Se3 1 0.42928000 0.29830900 0.52138500 1
Se Se4 1 0.86247900 0.81372200 0.19115200 1
Se Se5 1 0.18627800 0.13752100 0.80884800 1
Se Se6 1 0.70925400 0.49032000 0.79647900 1
Se Se7 1 0.50968000 0.29074600 0.20352100 1
| # generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.71769000
_cell_length_b 5.47153200
_cell_length_c 8.35440910
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.48968693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe3
_chemical_formula_sum 'K4 Se12'
_cell_volume 498.39694638
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10257400 0.93033100 0.75208200 1.0
K K1 1 0.39742600 0.43033100 0.24791800 1.0
K K2 1 0.60257400 0.43033100 0.75208200 1.0
K K3 1 0.89742600 0.93033100 0.24791800 1.0
Se Se4 1 0.36379450 0.93451450 0.47861500 1.0
Se Se5 1 0.13620550 0.43451450 0.52138500 1.0
Se Se6 1 0.16189950 0.97562150 0.19115200 1.0
Se Se7 1 0.33810050 0.47562150 0.80884800 1.0
Se Se8 1 0.40021300 0.89053300 0.79647900 1.0
Se Se9 1 0.09978700 0.39053300 0.20352100 1.0
Se Se10 1 0.86379450 0.43451450 0.47861500 1.0
Se Se11 1 0.63620550 0.93451450 0.52138500 1.0
Se Se12 1 0.66189950 0.47562150 0.19115200 1.0
Se Se13 1 0.83810050 0.97562150 0.80884800 1.0
Se Se14 1 0.90021300 0.39053300 0.79647900 1.0
Se Se15 1 0.59978700 0.89053300 0.20352100 1.0
| [
[
-0.38119616308872445,
1.118376370920941,
5.842893059901806
],
[
2.3545698382082985,
4.333182361900927,
0.36522338872263005
],
[
-0.35830600895587233,
3.966494166855131,
2.4369265874748045
],
[
2.3774599923411506,
1.4850645659667376,
3.7711898611496313
... | [
[
5.471532002594046,
0,
3.3503470767045527e-16
],
[
-2.735766001297023,
5.4515587328218675,
-2.1462926513755645
],
[
0,
0,
8.3544091
]
] | [
19,
19,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.792377 | 0.0704 | 0.008559 | 5 | 5 | [
"K",
"Se"
] |
mp-1222516 | mp-1222516 | Li8CuN3 | # generated using pymatgen
data_Li8CuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65909369
_cell_length_b 5.25937006
_cell_length_c 7.37693530
_cell_angle_alpha 98.35495918
_cell_angle_beta 90.00000187
_cell_angle_gamma 69.64325119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8CuN3
_chemical_formula_sum 'Li8 Cu1 N3'
_cell_volume 131.49089291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23260600 0.53476100 0.43706300 1
Li Li1 1 0.88490700 0.23018700 0.78020300 1
Li Li2 1 0.54921700 0.90151700 0.11640100 1
Li Li3 1 0.43403300 0.13190600 0.89627000 1
Li Li4 1 0.11740100 0.76515000 0.21693200 1
Li Li5 1 0.78176100 0.43647900 0.55313100 1
Li Li6 1 0.50160000 0.99680500 0.49614500 1
Li Li7 1 0.16507200 0.66986200 0.83718800 1
Cu Cu8 1 0.83320000 0.33333300 0.16666700 1
N N9 1 0.33333700 0.33333300 0.66666700 1
N N10 1 0.99721900 0.00545900 0.00228400 1
N N11 1 0.66934500 0.66120800 0.33104900 1
| # generated using pymatgen
data_Li8CuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86179064
_cell_length_b 3.65909369
_cell_length_c 7.37693530
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.91592049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8CuN3
_chemical_formula_sum 'Li16 Cu2 N6'
_cell_volume 262.98178602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89928617 0.50000000 0.72960400 1.0
Li Li1 1 0.05157317 0.00000000 0.38646400 1.0
Li Li2 1 0.71590817 0.00000000 0.05026600 1.0
Li Li3 1 0.10071383 0.50000000 0.27039600 1.0
Li Li4 1 0.78409183 0.50000000 0.94973400 1.0
Li Li5 1 0.94842683 0.00000000 0.61353600 1.0
Li Li6 1 0.66826417 0.00000000 0.67052200 1.0
Li Li7 1 0.83173583 0.50000000 0.32947800 1.0
Li Li8 1 0.39928617 0.00000000 0.72960400 1.0
Li Li9 1 0.55157317 0.50000000 0.38646400 1.0
Li Li10 1 0.21590817 0.50000000 0.05026600 1.0
Li Li11 1 0.60071383 0.00000000 0.27039600 1.0
Li Li12 1 0.28409183 0.00000000 0.94973400 1.0
Li Li13 1 0.44842683 0.50000000 0.61353600 1.0
Li Li14 1 0.16826417 0.50000000 0.67052200 1.0
Li Li15 1 0.33173583 0.00000000 0.32947800 1.0
Cu Cu16 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
N N18 1 0.00000000 0.50000000 0.50000000 1.0
N N19 1 0.16393717 0.00000000 0.16438300 1.0
N N20 1 0.83606283 0.00000000 0.83561700 1.0
N N21 1 0.50000000 0.00000000 0.50000000 1.0
N N22 1 0.66393717 0.50000000 0.16438300 1.0
N N23 1 0.33606283 0.50000000 0.83561700 1.0
| [
[
1.8294978901288559,
2.6049890226071097,
2.8155134012679683
],
[
0.0000020201897036172263,
1.1213132748028796,
5.579594851019669
],
[
-0.0000889011512521886,
4.391572849728559,
0.16973044799198012
],
[
1.8294957269340255,
0.6425556127242138,
6.51092128800... | [
[
3.659093689999998,
0,
-1.1942424626444182e-7
],
[
-1.8295460167913753,
4.8713145173397265,
-0.7642142566748622
],
[
0,
0,
7.3769353
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
29,
7,
7,
7
] | [
1,
1,
1
] | -0.447347 | 0.6396 | 0.001456 | 12 | 12 | [
"Cu",
"Li",
"N"
] |
mp-1216650 | mp-1216650 | UFeCo | # generated using pymatgen
data_UFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89465047
_cell_length_b 4.89465047
_cell_length_c 4.89465047
_cell_angle_alpha 120.65368186
_cell_angle_beta 119.83579169
_cell_angle_gamma 89.57809382
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFeCo
_chemical_formula_sum 'U2 Fe2 Co2'
_cell_volume 82.60376927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12353000 0.87353000 0.25000000 1
U U1 1 0.87647000 0.12647000 0.75000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_UFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84621000
_cell_length_b 4.90679400
_cell_length_c 6.94752000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFeCo
_chemical_formula_sum 'U4 Fe4 Co4'
_cell_volume 165.20753862
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.75000000 0.87353000 1.0
U U1 1 0.00000000 0.25000000 0.12647000 1.0
U U2 1 0.50000000 0.25000000 0.37353000 1.0
U U3 1 0.50000000 0.75000000 0.62647000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
4.205730272296325,
1.5088802040459732,
7.302488676437042
],
[
1.4063030074086484,
2.499089100403182,
2.4264528990687797
],
[
2.806016639852486,
2.0039846522245774,
4.864470787752911
],
[
3.5066857326424525,
4.007969304449154,
8.52937934334821
],
[
... | [
[
4.210695094125042,
0,
2.3991244643152223
],
[
1.4013381855799314,
4.007969304449155,
2.4351666406429175
],
[
0,
0,
4.894650470547682
]
] | [
92,
92,
26,
26,
27,
27
] | [
1,
1,
1
] | -0.170181 | 0 | 0.008628 | 74 | 74 | [
"Co",
"Fe",
"U"
] |
mp-1018102 | mp-1018102 | ZrPd2 | # generated using pymatgen
data_ZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01492865
_cell_length_b 5.01492865
_cell_length_c 5.01492865
_cell_angle_alpha 139.42919901
_cell_angle_beta 139.42919901
_cell_angle_gamma 58.72101276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPd2
_chemical_formula_sum 'Zr1 Pd2'
_cell_volume 52.85022860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.66263600 0.66263600 0.00000000 1
Pd Pd2 1 0.33736400 0.33736400 0.00000000 1
| # generated using pymatgen
data_ZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47731800
_cell_length_b 3.47731800
_cell_length_c 8.74154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPd2
_chemical_formula_sum 'Zr2 Pd4'
_cell_volume 105.70045717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.83736400 1.0
Pd Pd3 1 0.00000000 0.00000000 0.66263600 1.0
Pd Pd4 1 0.00000000 0.00000000 0.33736400 1.0
Pd Pd5 1 0.50000000 0.50000000 0.16263600 1.0
| [
[
0,
0,
0
],
[
1.8660088226498697,
2.1410183941961813,
0.033501707321016976
],
[
0.9500301831540249,
1.0900442015519842,
2.5702778887160482
]
] | [
[
3.261645371864042,
0,
-1.2055745268392273
],
[
-0.4456063660601477,
3.231062595748165,
-1.2055745271237064
],
[
0,
0,
5.014928649999999
]
] | [
40,
46,
46
] | [
1,
1,
1
] | -0.754918 | 0 | 0.008632 | 139 | 139 | [
"Zr",
"Pd"
] |
mp-1281617 | mp-1281617 | SrMn2BiO6 | # generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68941247
_cell_length_b 9.59788268
_cell_length_c 5.55730016
_cell_angle_alpha 89.35656843
_cell_angle_beta 121.04427915
_cell_angle_gamma 74.06699192
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 245.67254120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01653100 0.98878100 0.04152300 1
Sr Sr1 1 0.04081400 0.48428300 0.54776800 1
Mn Mn2 1 0.77542600 0.85668200 0.42536800 1
Mn Mn3 1 0.30458800 0.60978800 0.18662000 1
Mn Mn4 1 0.78246200 0.35518000 0.92995800 1
Mn Mn5 1 0.28037400 0.10791800 0.68294700 1
Bi Bi6 1 0.45657500 0.76916400 0.75048400 1
Bi Bi7 1 0.45859200 0.27057000 0.24870500 1
O O8 1 0.48479300 0.95734000 0.03136400 1
O O9 1 0.51562400 0.45784300 0.54174300 1
O O10 1 0.10188500 0.74316400 0.82975500 1
O O11 1 0.08871000 0.24283600 0.32347400 1
O O12 1 0.51024800 0.97005000 0.57421600 1
O O13 1 0.55634600 0.46598700 0.07662600 1
O O14 1 0.08380900 0.73018000 0.31754900 1
O O15 1 0.05928500 0.23228500 0.82679700 1
O O16 1 0.59555400 0.70663400 0.37520500 1
O O17 1 0.55133800 0.20933200 0.85668300 1
O O18 1 0.01466100 0.98293100 0.51882200 1
O O19 1 0.07124100 0.48462000 0.03768100 1
| # generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53555833
_cell_length_b 5.55730016
_cell_length_c 9.56992651
_cell_angle_alpha 74.76056915
_cell_angle_beta 73.49143461
_cell_angle_gamma 61.71263414
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 245.67254137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00531200 0.02499200 0.01121900 1.0
Sr Sr1 1 0.52509700 0.50695400 0.51571700 1.0
Mn Mn2 1 0.63210800 0.64994200 0.14331800 1.0
Mn Mn3 1 0.91437600 0.88203200 0.39021200 1.0
Mn Mn4 1 0.13764200 0.14749600 0.64482000 1.0
Mn Mn5 1 0.38829200 0.40257300 0.89208200 1.0
Bi Bi6 1 0.22573900 0.29390900 0.23083600 1.0
Bi Bi7 1 0.72916200 0.79011300 0.72943000 1.0
O O8 1 0.44213300 0.54657100 0.04266000 1.0
O O9 1 0.97346700 0.02611900 0.54215700 1.0
O O10 1 0.84504900 0.72787000 0.25683600 1.0
O O11 1 0.33154600 0.23476400 0.75716400 1.0
O O12 1 0.48029800 0.06396800 0.02995000 1.0
O O13 1 0.02233300 0.52028000 0.53401300 1.0
O O14 1 0.81398900 0.23374000 0.26982000 1.0
O O15 1 0.29157000 0.76751200 0.76771500 1.0
O O16 1 0.30218800 0.77965100 0.29336600 1.0
O O17 1 0.76067000 0.30534500 0.79066800 1.0
O O18 1 0.99759200 0.50416100 0.01706900 1.0
O O19 1 0.55586100 0.96644000 0.51538000 1.0
| [
[
0.08602096150369358,
0.12088429135074343,
0.15222783173205998
],
[
3.9599081168946677,
2.452095672112063,
6.5018745259819735
],
[
4.858710383908597,
3.143717113039563,
3.3152396407922793
],
[
6.893836349255848,
4.266317752427927,
6.4610246101712185
],
... | [
[
5.307367477457468,
0,
1.5729769450721849
],
[
2.313869456763697,
4.8369194682595715,
1.4607543472342068
],
[
0,
0,
9.569926513393264
]
] | [
38,
38,
25,
25,
25,
25,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145749 | 0.0605 | 0.021251 | 1 | 1 | [
"Bi",
"Mn",
"O",
"Sr"
] |
mp-2204 | mp-2204 | Nd3Te4 | # generated using pymatgen
data_Nd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26643245
_cell_length_b 8.26643245
_cell_length_c 8.26643245
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Te4
_chemical_formula_sum 'Nd6 Te8'
_cell_volume 434.84298951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.25000000 0.12500000 1
Nd Nd1 1 0.12500000 0.87500000 0.25000000 1
Nd Nd2 1 0.37500000 0.62500000 0.75000000 1
Nd Nd3 1 0.25000000 0.12500000 0.87500000 1
Nd Nd4 1 0.75000000 0.37500000 0.62500000 1
Nd Nd5 1 0.62500000 0.75000000 0.37500000 1
Te Te6 1 0.50000000 0.00000000 0.65002500 1
Te Te7 1 0.15002500 0.50000000 0.00000000 1
Te Te8 1 0.34997500 0.34997500 0.34997500 1
Te Te9 1 0.00000000 0.15002500 0.50000000 1
Te Te10 1 0.84997500 0.84997500 0.84997500 1
Te Te11 1 0.00000000 0.65002500 0.50000000 1
Te Te12 1 0.50000000 0.00000000 0.15002500 1
Te Te13 1 0.65002500 0.50000000 0.00000000 1
| # generated using pymatgen
data_Nd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54525400
_cell_length_b 9.54525400
_cell_length_c 9.54525400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Te4
_chemical_formula_sum 'Nd12 Te16'
_cell_volume 869.68597930
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500000 0.50000000 0.75000000 1.0
Nd Nd1 1 0.75000000 0.37500000 0.50000000 1.0
Nd Nd2 1 0.25000000 0.12500000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.75000000 0.37500000 1.0
Nd Nd4 1 0.50000000 0.25000000 0.12500000 1.0
Nd Nd5 1 0.12500000 0.50000000 0.25000000 1.0
Nd Nd6 1 0.87500000 0.00000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.87500000 0.00000000 1.0
Nd Nd8 1 0.75000000 0.62500000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.25000000 0.87500000 1.0
Nd Nd10 1 0.00000000 0.75000000 0.62500000 1.0
Nd Nd11 1 0.62500000 0.00000000 0.75000000 1.0
Te Te12 1 0.57501250 0.92498750 0.07501250 1.0
Te Te13 1 0.82501250 0.32501250 0.17498750 1.0
Te Te14 1 0.17498750 0.17498750 0.17498750 1.0
Te Te15 1 0.17498750 0.82501250 0.32501250 1.0
Te Te16 1 0.42498750 0.42498750 0.42498750 1.0
Te Te17 1 0.92498750 0.07501250 0.57501250 1.0
Te Te18 1 0.32501250 0.17498750 0.82501250 1.0
Te Te19 1 0.07501250 0.57501250 0.92498750 1.0
Te Te20 1 0.07501250 0.42498750 0.57501250 1.0
Te Te21 1 0.32501250 0.82501250 0.67498750 1.0
Te Te22 1 0.67498750 0.67498750 0.67498750 1.0
Te Te23 1 0.67498750 0.32501250 0.82501250 1.0
Te Te24 1 0.92498750 0.92498750 0.92498750 1.0
Te Te25 1 0.42498750 0.57501250 0.07501250 1.0
Te Te26 1 0.82501250 0.67498750 0.32501250 1.0
Te Te27 1 0.57501250 0.07501250 0.42498750 1.0
| [
[
6.332354646311798,
0.8436892289634964,
3.4443468531740398
],
[
3.4097294249371215,
4.2184461448174835,
3.4443468536321755
],
[
-1.4613126106873384,
5.9058246027444765,
2.0666081127290674
],
[
-1.1102230246251565e-16,
1.6873784579269933,
2.0666081125
],... | [
[
7.793667256999136,
0,
-2.7554774845550267
],
[
-3.8968336284995684,
6.749513831707973,
-2.755477482722487
],
[
0,
0,
8.26643245
]
] | [
60,
60,
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.667222 | 0 | 0.025683 | 220 | 220 | [
"Nd",
"Te"
] |
mp-24150 | mp-24150 | LiNd2HO3 | # generated using pymatgen
data_LiNd2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84735122
_cell_length_b 6.84735122
_cell_length_c 6.84735122
_cell_angle_alpha 150.34397998
_cell_angle_beta 148.50805223
_cell_angle_gamma 43.80290311
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2HO3
_chemical_formula_sum 'Li1 Nd2 H1 O3'
_cell_volume 82.74895834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.36404500 0.36404500 0.00000000 1
Nd Nd2 1 0.63595500 0.63595500 0.00000000 1
H H3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
O O5 1 0.82351600 0.82351600 0.00000000 1
O O6 1 0.17648400 0.17648400 0.00000000 1
| # generated using pymatgen
data_LiNd2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50472600
_cell_length_b 3.71637000
_cell_length_c 12.70631200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2HO3
_chemical_formula_sum 'Li2 Nd4 H2 O6'
_cell_volume 165.49791659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.13595500 1.0
Nd Nd3 1 0.00000000 0.00000000 0.36404500 1.0
Nd Nd4 1 0.00000000 0.00000000 0.63595500 1.0
Nd Nd5 1 0.50000000 0.50000000 0.86404500 1.0
H H6 1 0.50000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.17648400 1.0
O O10 1 0.50000000 0.50000000 0.32351600 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.50000000 0.67648400 1.0
O O13 1 0.00000000 0.00000000 0.82351600 1.0
| [
[
0,
0,
0
],
[
1.9848298788158882,
2.268408413195975,
0.6500856231541554
],
[
1.1361926445008372,
1.2985238590496637,
4.291820011739911
],
[
1.4270160256912476,
3.5669322722456385,
-1.4569836932296467
],
[
-0.1334952359671156,
1.783466136122819... | [
[
3.388012995250958,
0,
-0.896923783752574
],
[
-0.26699047193423125,
3.5669322722456385,
-1.0085218013533597
],
[
0,
0,
6.847351220000001
]
] | [
3,
60,
60,
1,
8,
8,
8
] | [
1,
1,
1
] | -2.822121 | 1.8754 | 0.020565 | 71 | 71 | [
"Li",
"Nd",
"H",
"O"
] |
mp-567530 | mp-567530 | KMnCl3 | # generated using pymatgen
data_KMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359500
_cell_length_b 8.92401800
_cell_length_c 14.61294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnCl3
_chemical_formula_sum 'K4 Mn4 Cl12'
_cell_volume 509.05296350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.56346100 0.82441400 1
K K1 1 0.25000000 0.93653900 0.32441400 1
K K2 1 0.25000000 0.43653900 0.17558600 1
K K3 1 0.75000000 0.06346100 0.67558600 1
Mn Mn4 1 0.25000000 0.16524200 0.94390100 1
Mn Mn5 1 0.25000000 0.66524200 0.55609900 1
Mn Mn6 1 0.75000000 0.33475800 0.44390100 1
Mn Mn7 1 0.75000000 0.83475800 0.05609900 1
Cl Cl8 1 0.25000000 0.52043300 0.40243500 1
Cl Cl9 1 0.25000000 0.67444200 0.99612400 1
Cl Cl10 1 0.75000000 0.47956700 0.59756500 1
Cl Cl11 1 0.75000000 0.72284700 0.20692200 1
Cl Cl12 1 0.25000000 0.27715300 0.79307800 1
Cl Cl13 1 0.75000000 0.97956700 0.90243500 1
Cl Cl14 1 0.25000000 0.02043300 0.09756500 1
Cl Cl15 1 0.75000000 0.22284700 0.29307800 1
Cl Cl16 1 0.75000000 0.32555800 0.00387600 1
Cl Cl17 1 0.25000000 0.77715300 0.70692200 1
Cl Cl18 1 0.75000000 0.82555800 0.49612400 1
Cl Cl19 1 0.25000000 0.17444200 0.50387600 1
| # generated using pymatgen
data_KMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359500
_cell_length_b 8.92401800
_cell_length_c 14.61294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnCl3
_chemical_formula_sum 'K4 Mn4 Cl12'
_cell_volume 509.05296350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.06346100 0.32441400 1.0
K K1 1 0.25000000 0.43653900 0.82441400 1.0
K K2 1 0.25000000 0.93653900 0.67558600 1.0
K K3 1 0.75000000 0.56346100 0.17558600 1.0
Mn Mn4 1 0.25000000 0.66524200 0.44390100 1.0
Mn Mn5 1 0.25000000 0.16524200 0.05609900 1.0
Mn Mn6 1 0.75000000 0.83475800 0.94390100 1.0
Mn Mn7 1 0.75000000 0.33475800 0.55609900 1.0
Cl Cl8 1 0.25000000 0.02043300 0.90243500 1.0
Cl Cl9 1 0.25000000 0.17444200 0.49612400 1.0
Cl Cl10 1 0.75000000 0.97956700 0.09756500 1.0
Cl Cl11 1 0.75000000 0.22284700 0.70692200 1.0
Cl Cl12 1 0.25000000 0.77715300 0.29307800 1.0
Cl Cl13 1 0.75000000 0.47956700 0.40243500 1.0
Cl Cl14 1 0.25000000 0.52043300 0.59756500 1.0
Cl Cl15 1 0.75000000 0.72284700 0.79307800 1.0
Cl Cl16 1 0.75000000 0.82555800 0.50387600 1.0
Cl Cl17 1 0.25000000 0.27715300 0.20692200 1.0
Cl Cl18 1 0.75000000 0.32555800 0.99612400 1.0
Cl Cl19 1 0.25000000 0.67444200 0.00387600 1.0
| [
[
2.92769625,
5.028336106298,
12.047117263644001
],
[
0.9758987499999995,
8.357690893702001,
4.7406442636440005
],
[
0.9758987499999998,
3.895681893702,
2.5658287363560004
],
[
2.9276962500000003,
0.5663271062980001,
9.872301736356
],
[
0.975898749... | [
[
3.903595,
0,
2.3902625609588063e-16
],
[
-5.464385039616683e-16,
8.924018,
5.464385039616683e-16
],
[
0,
0,
14.612946
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.818438 | 0 | 0 | 62 | 62 | [
"Cl",
"K",
"Mn"
] |
mp-1218184 | mp-1218184 | SrLaAlO4 | # generated using pymatgen
data_SrLaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83693629
_cell_length_b 6.83693629
_cell_length_c 6.83693629
_cell_angle_alpha 147.71488817
_cell_angle_beta 147.71488817
_cell_angle_gamma 46.30642701
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaAlO4
_chemical_formula_sum 'Sr1 La1 Al1 O4'
_cell_volume 90.85598375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64217800 0.64217800 0.00000000 1
La La1 1 0.35809200 0.35809200 0.00000000 1
Al Al2 1 0.00437600 0.00437600 0.00000000 1
O O3 1 0.83940000 0.83940000 0.00000000 1
O O4 1 0.16427700 0.16427700 0.00000000 1
O O5 1 0.99583900 0.49583900 0.50000000 1
O O6 1 0.49583900 0.99583900 0.50000000 1
| # generated using pymatgen
data_SrLaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80172200
_cell_length_b 3.80172200
_cell_length_c 12.57253399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaAlO4
_chemical_formula_sum 'Sr2 La2 Al2 O8'
_cell_volume 181.71196723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.14217800 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64217800 1.0
La La2 1 0.00000000 0.00000000 0.35809200 1.0
La La3 1 0.50000000 0.50000000 0.85809200 1.0
Al Al4 1 0.00000000 0.00000000 0.00437600 1.0
Al Al5 1 0.50000000 0.50000000 0.50437600 1.0
O O6 1 0.50000000 0.50000000 0.33940000 1.0
O O7 1 0.00000000 0.00000000 0.16427700 1.0
O O8 1 0.50000000 0.00000000 0.49583900 1.0
O O9 1 0.00000000 0.50000000 0.49583900 1.0
O O10 1 0.00000000 0.00000000 0.83940000 1.0
O O11 1 0.50000000 0.50000000 0.66427700 1.0
O O12 1 0.00000000 0.50000000 0.99583900 1.0
O O13 1 0.50000000 0.00000000 0.99583900 1.0
| [
[
2.1486615959889925,
2.3368817213004247,
0.586577707472765
],
[
1.198139033462514,
1.3030945459730976,
4.1395080092793854
],
[
0.014641646309976098,
0.01592423660170647,
0.05058612604751458
],
[
2.8085461409035513,
3.054571344486383,
2.8664444696626474
... | [
[
3.6518311863398103,
0,
-1.0569858732206039
],
[
-0.3059339491423467,
3.6389937389640004,
-1.0569858732522974
],
[
0,
0,
6.836936289999999
]
] | [
38,
57,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.549587 | 3.1501 | 0.016669 | 107 | 107 | [
"Al",
"La",
"O",
"Sr"
] |
mp-1105401 | mp-1105401 | NaYMnWO6 | # generated using pymatgen
data_NaYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47628826
_cell_length_b 5.67769200
_cell_length_c 7.99926004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13834227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYMnWO6
_chemical_formula_sum 'Na2 Y2 Mn2 W2 O12'
_cell_volume 248.71769206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25323100 0.73751600 0.00096600 1
Na Na1 1 0.74676900 0.23751600 0.99903400 1
Y Y2 1 0.26600800 0.83642200 0.50175100 1
Y Y3 1 0.73399200 0.33642200 0.49824900 1
Mn Mn4 1 0.75283900 0.78023200 0.24299200 1
Mn Mn5 1 0.24716100 0.28023200 0.75700800 1
W W6 1 0.76267900 0.76964100 0.75651000 1
W W7 1 0.23732100 0.26964100 0.24349000 1
O O8 1 0.56905600 0.04515600 0.67709700 1
O O9 1 0.43094400 0.54515600 0.32290300 1
O O10 1 0.53038100 0.07872000 0.32104500 1
O O11 1 0.46961900 0.57872000 0.67895500 1
O O12 1 0.93784900 0.43605800 0.22487800 1
O O13 1 0.06215100 0.93605800 0.77512200 1
O O14 1 0.91066900 0.46520800 0.78474600 1
O O15 1 0.08933100 0.96520800 0.21525400 1
O O16 1 0.86634100 0.72546700 0.50693600 1
O O17 1 0.13365900 0.22546700 0.49306400 1
O O18 1 0.67030700 0.80898800 0.97948500 1
O O19 1 0.32969300 0.30898800 0.02051500 1
| # generated using pymatgen
data_NaYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47628826
_cell_length_b 5.67769200
_cell_length_c 7.99926004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13834227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYMnWO6
_chemical_formula_sum 'Na2 Y2 Mn2 W2 O12'
_cell_volume 248.71769200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74676900 0.26248400 0.99903400 1.0
Na Na1 1 0.25323100 0.76248400 0.00096600 1.0
Y Y2 1 0.73399200 0.16357800 0.49824900 1.0
Y Y3 1 0.26600800 0.66357800 0.50175100 1.0
Mn Mn4 1 0.24716100 0.21976800 0.75700800 1.0
Mn Mn5 1 0.75283900 0.71976800 0.24299200 1.0
W W6 1 0.23732100 0.23035900 0.24349000 1.0
W W7 1 0.76267900 0.73035900 0.75651000 1.0
O O8 1 0.43094400 0.95484400 0.32290300 1.0
O O9 1 0.56905600 0.45484400 0.67709700 1.0
O O10 1 0.46961900 0.92128000 0.67895500 1.0
O O11 1 0.53038100 0.42128000 0.32104500 1.0
O O12 1 0.06215100 0.56394200 0.77512200 1.0
O O13 1 0.93784900 0.06394200 0.22487800 1.0
O O14 1 0.08933100 0.53479200 0.21525400 1.0
O O15 1 0.91066900 0.03479200 0.78474600 1.0
O O16 1 0.13365900 0.27453300 0.49306400 1.0
O O17 1 0.86634100 0.77453300 0.50693600 1.0
O O18 1 0.32969300 0.19101200 0.02051500 1.0
O O19 1 0.67030700 0.69101200 0.97948500 1.0
| [
[
1.3867619099847321,
4.187388693072,
0.004378903083433485
],
[
4.089510386790672,
1.3485426930720001,
7.981658497843125
],
[
1.4567322411206316,
4.748946498024,
4.010119396555392
],
[
4.0195400556547725,
1.9101004980240002,
3.9759180043711666
],
[
... | [
[
5.476272296775404,
0,
-0.013222639073441922
],
[
-3.4765836671722675e-16,
5.677692,
3.4765836671722675e-16
],
[
0,
0,
7.99926004
]
] | [
11,
11,
39,
39,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.679744 | 2.7564 | 0 | 4 | 4 | [
"Mn",
"Na",
"O",
"W",
"Y"
] |
mp-1205395 | mp-1205395 | BaMg(CO3)2 | # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58602670
_cell_length_b 11.58602670
_cell_length_c 11.58602740
_cell_angle_alpha 25.39835076
_cell_angle_beta 25.39835076
_cell_angle_gamma 25.39834749
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba2 Mg2 C4 O12'
_cell_volume 251.83359431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.36999500 0.36999500 0.36999500 1
C C5 1 0.86999500 0.86999500 0.86999500 1
C C6 1 0.63000500 0.63000500 0.63000500 1
C C7 1 0.13000500 0.13000500 0.13000500 1
O O8 1 0.25399400 0.66334900 0.19583000 1
O O9 1 0.19583000 0.25399400 0.66334900 1
O O10 1 0.66334900 0.19583000 0.25399400 1
O O11 1 0.69583000 0.16334900 0.75399400 1
O O12 1 0.75399400 0.69583000 0.16334900 1
O O13 1 0.16334900 0.75399400 0.69583000 1
O O14 1 0.74600600 0.33665100 0.80417000 1
O O15 1 0.80417000 0.74600600 0.33665100 1
O O16 1 0.33665100 0.80417000 0.74600600 1
O O17 1 0.30417000 0.83665100 0.24600600 1
O O18 1 0.24600600 0.30417000 0.83665100 1
O O19 1 0.83665100 0.24600600 0.30417000 1
| # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09396240
_cell_length_b 5.09396240
_cell_length_c 33.61961954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba6 Mg6 C12 O36'
_cell_volume 755.50074355
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.41666667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.66666667 0.33333333 0.58333333 1.0
Ba Ba4 1 0.66666667 0.33333333 0.08333333 1.0
Ba Ba5 1 0.33333333 0.66666667 0.91666667 1.0
Mg Mg6 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg7 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg9 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg10 1 0.00000000 1.00000000 0.00000000 1.0
Mg Mg11 1 0.33333333 0.66666667 0.16666667 1.0
C C12 1 0.66666667 0.33333333 0.20332833 1.0
C C13 1 0.00000000 0.00000000 0.36999500 1.0
C C14 1 0.66666667 0.33333333 0.46333833 1.0
C C15 1 0.33333333 0.66666667 0.29667167 1.0
C C16 1 0.33333333 0.66666667 0.53666167 1.0
C C17 1 0.66666667 0.33333333 0.70332833 1.0
C C18 1 0.33333333 0.66666667 0.79667167 1.0
C C19 1 0.00000000 0.00000000 0.63000500 1.0
C C20 1 0.00000000 0.00000000 0.86999500 1.0
C C21 1 0.33333333 0.66666667 0.03666167 1.0
C C22 1 0.00000000 0.00000000 0.13000500 1.0
C C23 1 0.66666667 0.33333333 0.96333833 1.0
O O24 1 0.54960300 0.50856100 0.20439100 1.0
O O25 1 0.49143900 0.04104200 0.20439100 1.0
O O26 1 0.95895800 0.45039700 0.20439100 1.0
O O27 1 0.82477233 0.11706367 0.37105767 1.0
O O28 1 0.88293633 0.70770867 0.37105767 1.0
O O29 1 0.29229133 0.17522767 0.37105767 1.0
O O30 1 0.78373033 0.15810567 0.46227567 1.0
O O31 1 0.84189433 0.62562467 0.46227567 1.0
O O32 1 0.37437533 0.21626967 0.46227567 1.0
O O33 1 0.50856100 0.54960300 0.29560900 1.0
O O34 1 0.45039700 0.95895800 0.29560900 1.0
O O35 1 0.04104200 0.49143900 0.29560900 1.0
O O36 1 0.21626967 0.84189433 0.53772433 1.0
O O37 1 0.15810567 0.37437533 0.53772433 1.0
O O38 1 0.62562467 0.78373033 0.53772433 1.0
O O39 1 0.49143900 0.45039700 0.70439100 1.0
O O40 1 0.54960300 0.04104200 0.70439100 1.0
O O41 1 0.95895800 0.50856100 0.70439100 1.0
O O42 1 0.45039700 0.49143900 0.79560900 1.0
O O43 1 0.50856100 0.95895800 0.79560900 1.0
O O44 1 0.04104200 0.54960300 0.79560900 1.0
O O45 1 0.17522767 0.88293633 0.62894233 1.0
O O46 1 0.11706367 0.29229133 0.62894233 1.0
O O47 1 0.70770867 0.82477233 0.62894233 1.0
O O48 1 0.88293633 0.17522767 0.87105767 1.0
O O49 1 0.82477233 0.70770867 0.87105767 1.0
O O50 1 0.29229133 0.11706367 0.87105767 1.0
O O51 1 0.15810567 0.78373033 0.03772433 1.0
O O52 1 0.21626967 0.37437533 0.03772433 1.0
O O53 1 0.62562467 0.84189433 0.03772433 1.0
O O54 1 0.11706367 0.82477233 0.12894233 1.0
O O55 1 0.17522767 0.29229133 0.12894233 1.0
O O56 1 0.70770867 0.88293633 0.12894233 1.0
O O57 1 0.84189433 0.21626967 0.96227567 1.0
O O58 1 0.78373033 0.62562467 0.96227567 1.0
O O59 1 0.37437533 0.15810567 0.96227567 1.0
| [
[
1.8319643208701688,
1.0935013021223758,
3.4564156161653843
],
[
5.495892962610506,
3.2805039063671275,
10.369246848496154
],
[
3.6639286417403376,
2.1870026042447517,
6.912831232330769
],
[
0,
0,
0
],
[
2.7112705556014323,
1.6183600571150736,... | [
[
4.969352643857761,
0,
1.1198175323307686
],
[
2.358504639622914,
4.374005208489503,
1.1198175323307686
],
[
0,
0,
11.5860274
]
] | [
56,
56,
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.562761 | 4.2465 | 0.003504 | 167 | 167 | [
"Ba",
"C",
"Mg",
"O"
] |
mp-1105861 | mp-1105861 | Tm3Ge3Ru2 | # generated using pymatgen
data_Tm3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75388305
_cell_length_b 5.75388305
_cell_length_c 13.80600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.75078678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ge3Ru2
_chemical_formula_sum 'Tm6 Ge6 Ru4'
_cell_volume 313.17731016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92274000 0.07726000 0.38632000 1
Tm Tm1 1 0.07726000 0.92274000 0.61368000 1
Tm Tm2 1 0.92274000 0.07726000 0.11368000 1
Tm Tm3 1 0.07726000 0.92274000 0.88632000 1
Tm Tm4 1 0.64638900 0.35361100 0.25000000 1
Tm Tm5 1 0.35361100 0.64638900 0.75000000 1
Ge Ge6 1 0.61433300 0.38566700 0.45943600 1
Ge Ge7 1 0.38566700 0.61433300 0.54056400 1
Ge Ge8 1 0.61433300 0.38566700 0.04056400 1
Ge Ge9 1 0.38566700 0.61433300 0.95943600 1
Ge Ge10 1 0.33903500 0.66096500 0.25000000 1
Ge Ge11 1 0.66096500 0.33903500 0.75000000 1
Ru Ru12 1 0.78724100 0.21275900 0.91665700 1
Ru Ru13 1 0.21275900 0.78724100 0.08334300 1
Ru Ru14 1 0.78724100 0.21275900 0.58334300 1
Ru Ru15 1 0.21275900 0.78724100 0.41665700 1
| # generated using pymatgen
data_Tm3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24088600
_cell_length_b 10.69782999
_cell_length_c 13.80600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ge3Ru2
_chemical_formula_sum 'Tm12 Ge12 Ru8'
_cell_volume 626.35461952
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.07726000 0.88632000 1.0
Tm Tm1 1 0.50000000 0.42274000 0.11368000 1.0
Tm Tm2 1 0.00000000 0.07726000 0.61368000 1.0
Tm Tm3 1 0.50000000 0.42274000 0.38632000 1.0
Tm Tm4 1 0.00000000 0.35361100 0.75000000 1.0
Tm Tm5 1 0.50000000 0.14638900 0.25000000 1.0
Tm Tm6 1 0.50000000 0.57726000 0.88632000 1.0
Tm Tm7 1 0.00000000 0.92274000 0.11368000 1.0
Tm Tm8 1 0.50000000 0.57726000 0.61368000 1.0
Tm Tm9 1 0.00000000 0.92274000 0.38632000 1.0
Tm Tm10 1 0.50000000 0.85361100 0.75000000 1.0
Tm Tm11 1 0.00000000 0.64638900 0.25000000 1.0
Ge Ge12 1 0.00000000 0.38566700 0.95943600 1.0
Ge Ge13 1 0.50000000 0.11433300 0.04056400 1.0
Ge Ge14 1 0.00000000 0.38566700 0.54056400 1.0
Ge Ge15 1 0.50000000 0.11433300 0.45943600 1.0
Ge Ge16 1 0.50000000 0.16096500 0.75000000 1.0
Ge Ge17 1 0.00000000 0.33903500 0.25000000 1.0
Ge Ge18 1 0.50000000 0.88566700 0.95943600 1.0
Ge Ge19 1 0.00000000 0.61433300 0.04056400 1.0
Ge Ge20 1 0.50000000 0.88566700 0.54056400 1.0
Ge Ge21 1 0.00000000 0.61433300 0.45943600 1.0
Ge Ge22 1 0.00000000 0.66096500 0.75000000 1.0
Ge Ge23 1 0.50000000 0.83903500 0.25000000 1.0
Ru Ru24 1 0.00000000 0.21275900 0.41665700 1.0
Ru Ru25 1 0.50000000 0.28724100 0.58334300 1.0
Ru Ru26 1 0.00000000 0.21275900 0.08334300 1.0
Ru Ru27 1 0.50000000 0.28724100 0.91665700 1.0
Ru Ru28 1 0.50000000 0.71275900 0.41665700 1.0
Ru Ru29 1 0.00000000 0.78724100 0.58334300 1.0
Ru Ru30 1 0.50000000 0.71275900 0.08334300 1.0
Ru Ru31 1 0.00000000 0.78724100 0.91665700 1.0
| [
[
1.7629175258175565e-16,
0.826514345306863,
8.47246853472
],
[
2.120442998524959,
4.522400651501721,
5.3335354652800016
],
[
1.7629175258175565e-16,
0.826514345306863,
12.23653746528
],
[
2.120442998524959,
4.522400651501721,
1.569466534720003
],
[
... | [
[
4.240885997049919,
0,
1.2013452288388474e-15
],
[
-2.1204429985249598,
5.348914996808584,
3.523237229925355e-16
],
[
0,
0,
13.806004
]
] | [
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.785191 | 0 | 0 | 63 | 63 | [
"Ge",
"Ru",
"Tm"
] |
mp-1210780 | mp-1210780 | Li2Pr2Si3 | # generated using pymatgen
data_Li2Pr2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59091019
_cell_length_b 9.59091019
_cell_length_c 6.86060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.18917094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Pr2Si3
_chemical_formula_sum 'Li4 Pr4 Si6'
_cell_volume 284.64467392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81050700 0.18949300 0.55963000 1
Li Li1 1 0.18949300 0.81050700 0.44037000 1
Li Li2 1 0.18949300 0.81050700 0.05963000 1
Li Li3 1 0.81050700 0.18949300 0.94037000 1
Pr Pr4 1 0.55260600 0.44739400 0.25000000 1
Pr Pr5 1 0.44739400 0.55260600 0.75000000 1
Pr Pr6 1 0.34207500 0.65792500 0.25000000 1
Pr Pr7 1 0.65792500 0.34207500 0.75000000 1
Si Si8 1 0.94205900 0.05794100 0.07472700 1
Si Si9 1 0.05794100 0.94205900 0.92527300 1
Si Si10 1 0.05794100 0.94205900 0.57472700 1
Si Si11 1 0.94205900 0.05794100 0.42527300 1
Si Si12 1 0.71950600 0.28049400 0.25000000 1
Si Si13 1 0.28049400 0.71950600 0.75000000 1
| # generated using pymatgen
data_Li2Pr2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44711000
_cell_length_b 18.65919199
_cell_length_c 6.86060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Pr2Si3
_chemical_formula_sum 'Li8 Pr8 Si12'
_cell_volume 569.28934725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68949300 0.55963000 1.0
Li Li1 1 0.00000000 0.81050700 0.44037000 1.0
Li Li2 1 0.00000000 0.81050700 0.05963000 1.0
Li Li3 1 0.50000000 0.68949300 0.94037000 1.0
Li Li4 1 0.00000000 0.18949300 0.55963000 1.0
Li Li5 1 0.50000000 0.31050700 0.44037000 1.0
Li Li6 1 0.50000000 0.31050700 0.05963000 1.0
Li Li7 1 0.00000000 0.18949300 0.94037000 1.0
Pr Pr8 1 0.50000000 0.94739400 0.25000000 1.0
Pr Pr9 1 0.00000000 0.55260600 0.75000000 1.0
Pr Pr10 1 0.00000000 0.65792500 0.25000000 1.0
Pr Pr11 1 0.50000000 0.84207500 0.75000000 1.0
Pr Pr12 1 0.00000000 0.44739400 0.25000000 1.0
Pr Pr13 1 0.50000000 0.05260600 0.75000000 1.0
Pr Pr14 1 0.50000000 0.15792500 0.25000000 1.0
Pr Pr15 1 0.00000000 0.34207500 0.75000000 1.0
Si Si16 1 0.50000000 0.55794100 0.07472700 1.0
Si Si17 1 0.00000000 0.94205900 0.92527300 1.0
Si Si18 1 0.00000000 0.94205900 0.57472700 1.0
Si Si19 1 0.50000000 0.55794100 0.42527300 1.0
Si Si20 1 0.50000000 0.78049400 0.25000000 1.0
Si Si21 1 0.00000000 0.71950600 0.75000000 1.0
Si Si22 1 0.00000000 0.05794100 0.07472700 1.0
Si Si23 1 0.50000000 0.44205900 0.92527300 1.0
Si Si24 1 0.50000000 0.44205900 0.57472700 1.0
Si Si25 1 0.00000000 0.05794100 0.42527300 1.0
Si Si26 1 0.00000000 0.28049400 0.25000000 1.0
Si Si27 1 0.50000000 0.21950600 0.75000000 1.0
| [
[
3.506207828785085,
3.83939981652,
5.120442818072827
],
[
0.8197360912366854,
3.0212041834799996,
3.439450141157009
],
[
0.8197360912366851,
0.40909781652,
3.439450141157009
],
[
3.5062078287850853,
6.45150618348,
5.120442818072827
],
[
2.39054256... | [
[
4.32594392002177,
0,
-1.031017230770164
],
[
1.1032692682862131e-15,
6.860604,
4.200908364408764e-16
],
[
0,
0,
9.59091019
]
] | [
3,
3,
3,
3,
59,
59,
59,
59,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.57884 | 0 | 0 | 63 | 63 | [
"Li",
"Pr",
"Si"
] |
mp-4047 | mp-4047 | Cs2SiF6 | # generated using pymatgen
data_Cs2SiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41455169
_cell_length_b 6.41455169
_cell_length_c 6.41455169
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiF6
_chemical_formula_sum 'Cs2 Si1 F6'
_cell_volume 186.63106316
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.80972300 0.19027700 0.80972300 1
F F4 1 0.19027700 0.19027700 0.80972300 1
F F5 1 0.80972300 0.80972300 0.19027700 1
F F6 1 0.19027700 0.80972300 0.19027700 1
F F7 1 0.19027700 0.80972300 0.80972300 1
F F8 1 0.80972300 0.19027700 0.19027700 1
| # generated using pymatgen
data_Cs2SiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07154600
_cell_length_b 9.07154600
_cell_length_c 9.07154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiF6
_chemical_formula_sum 'Cs8 Si4 F24'
_cell_volume 746.52425179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
Si Si10 1 0.50000000 0.00000000 0.50000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.50000000 0.30972300 1.0
F F13 1 0.69027700 0.50000000 0.00000000 1.0
F F14 1 0.80972300 0.00000000 0.00000000 1.0
F F15 1 0.00000000 0.50000000 0.69027700 1.0
F F16 1 0.00000000 0.80972300 0.00000000 1.0
F F17 1 0.00000000 0.19027700 0.00000000 1.0
F F18 1 0.00000000 0.00000000 0.80972300 1.0
F F19 1 0.69027700 0.00000000 0.50000000 1.0
F F20 1 0.80972300 0.50000000 0.50000000 1.0
F F21 1 0.00000000 0.00000000 0.19027700 1.0
F F22 1 0.00000000 0.30972300 0.50000000 1.0
F F23 1 0.00000000 0.69027700 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.80972300 1.0
F F25 1 0.19027700 0.50000000 0.50000000 1.0
F F26 1 0.30972300 0.00000000 0.50000000 1.0
F F27 1 0.50000000 0.50000000 0.19027700 1.0
F F28 1 0.50000000 0.80972300 0.50000000 1.0
F F29 1 0.50000000 0.19027700 0.50000000 1.0
F F30 1 0.50000000 0.00000000 0.30972300 1.0
F F31 1 0.19027700 0.00000000 0.00000000 1.0
F F32 1 0.30972300 0.50000000 0.00000000 1.0
F F33 1 0.50000000 0.00000000 0.69027700 1.0
F F34 1 0.50000000 0.30972300 0.00000000 1.0
F F35 1 0.50000000 0.69027700 0.00000000 1.0
| [
[
1.8517215724761342,
1.309364880767292,
3.207275845000001
],
[
5.5551647174284025,
3.9280946423018746,
9.621827535
],
[
0,
0,
0
],
[
4.85048466613632,
0.9965680856710328,
4.427817496918131
],
[
1.4093601025841647,
0.9965680856710323,
6.414... | [
[
5.5551647174284025,
0,
3.2072758450000007
],
[
1.851721572476134,
5.237459523069165,
3.2072758450000003
],
[
0,
0,
6.414551689999999
]
] | [
55,
55,
14,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.440186 | 6.8901 | 0 | 225 | 225 | [
"Cs",
"Si",
"F"
] |
mp-21 | mp-21 | Ca | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79795614
_cell_length_b 3.79795614
_cell_length_c 3.79795614
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca1
_cell_volume 42.17236382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38550200
_cell_length_b 4.38550200
_cell_length_c 4.38550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca2
_cell_volume 84.34472764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
]
] | [
[
3.5807473890186845,
0,
-1.2659853805612988
],
[
-1.7903736945093425,
3.1010182027375333,
-1.2659853797193508
],
[
0,
0,
3.79795614
]
] | [
20
] | [
1,
1,
1
] | 0.023542 | 0 | 0.023542 | 229 | 229 | [
"Ca"
] |
mp-672374 | mp-672374 | UNi2Sn | # generated using pymatgen
data_UNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56458075
_cell_length_b 4.56458075
_cell_length_c 4.56458075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNi2Sn
_chemical_formula_sum 'U1 Ni2 Sn1'
_cell_volume 67.24928709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_UNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45529200
_cell_length_b 6.45529200
_cell_length_c 6.45529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNi2Sn
_chemical_formula_sum 'U4 Ni8 Sn4'
_cell_volume 268.99714874
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.635361924750284,
1.863482287871758,
4.564580749999999
],
[
3.9530428871254255,
2.795223431807637,
6.846871125
],
[
1.317680962375142,
0.9317411439358795,
2.2822903750000005
],
[
0,
0,
0
]
] | [
[
3.9530428871254264,
0,
2.2822903749999996
],
[
1.3176809623751413,
3.726964575743516,
2.2822903749999996
],
[
0,
0,
4.56458075
]
] | [
92,
28,
28,
50
] | [
1,
1,
1
] | -0.211665 | 0 | 0.033437 | 225 | 225 | [
"U",
"Ni",
"Sn"
] |
mp-975848 | mp-975848 | PrNdMg2 | # generated using pymatgen
data_PrNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51922299
_cell_length_b 5.51922299
_cell_length_c 5.51922299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdMg2
_chemical_formula_sum 'Pr1 Nd1 Mg2'
_cell_volume 118.88274491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PrNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80536001
_cell_length_b 7.80536001
_cell_length_c 7.80536001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdMg2
_chemical_formula_sum 'Pr4 Nd4 Mg8'
_cell_volume 475.53098076
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.1865248789940734,
2.25321335035635,
5.519222990000001
],
[
1.5932624394970378,
1.126606675178175,
2.759611495000002
],
[
4.779787318491108,
3.3798200255345257,
8.278834485
]
] | [
[
4.779787318491107,
0,
2.7596114950000006
],
[
1.5932624394970358,
4.5064267007127015,
2.7596114950000006
],
[
0,
0,
5.51922299
]
] | [
59,
60,
12,
12
] | [
1,
1,
1
] | -0.105698 | 0 | 0.004888 | 225 | 225 | [
"Pr",
"Nd",
"Mg"
] |
mp-1095505 | mp-1095505 | Ti3GeC2 | # generated using pymatgen
data_Ti3GeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09590442
_cell_length_b 3.09590442
_cell_length_c 17.90401500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3GeC2
_chemical_formula_sum 'Ti6 Ge2 C4'
_cell_volume 148.61276499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.36750700 1
Ti Ti1 1 0.66666700 0.33333300 0.63249300 1
Ti Ti2 1 0.66666700 0.33333300 0.86750700 1
Ti Ti3 1 0.33333300 0.66666700 0.13249300 1
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.00000000 0.00000000 0.25000000 1
Ge Ge7 1 0.00000000 0.00000000 0.75000000 1
C C8 1 0.33333300 0.66666700 0.92825600 1
C C9 1 0.66666700 0.33333300 0.07174400 1
C C10 1 0.66666700 0.33333300 0.42825600 1
C C11 1 0.33333300 0.66666700 0.57174400 1
| # generated using pymatgen
data_Ti3GeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09590442
_cell_length_b 3.09590442
_cell_length_c 17.90401500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3GeC2
_chemical_formula_sum 'Ti6 Ge2 C4'
_cell_volume 148.61277824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.36750700 1.0
Ti Ti1 1 0.66666667 0.33333333 0.63249300 1.0
Ti Ti2 1 0.66666667 0.33333333 0.86750700 1.0
Ti Ti3 1 0.33333333 0.66666667 0.13249300 1.0
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.75000000 1.0
C C8 1 0.33333333 0.66666667 0.92825600 1.0
C C9 1 0.66666667 0.33333333 0.07174400 1.0
C C10 1 0.66666667 0.33333333 0.42825600 1.0
C C11 1 0.33333333 0.66666667 0.57174400 1.0
| [
[
1.547951998488498,
0.8937106658415797,
11.324164159395
],
[
-7.807052780908578e-16,
1.7874213316831595,
6.579850840605001
],
[
-7.807052780908578e-16,
1.7874213316831595,
2.372156659395
],
[
1.547951998488498,
0.8937106658415797,
15.531858340605002
],
... | [
[
3.095903996976997,
0,
8.769982259128515e-16
],
[
-1.5479519984884997,
2.681131997524739,
1.8956947192095715e-16
],
[
0,
0,
17.904015
]
] | [
22,
22,
22,
22,
22,
22,
32,
32,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.840716 | 0 | 0 | 194 | 194 | [
"C",
"Ge",
"Ti"
] |
mp-769173 | mp-769173 | PrOF | # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09718663
_cell_length_b 7.09718663
_cell_length_c 7.09718649
_cell_angle_alpha 32.85355428
_cell_angle_beta 32.85355428
_cell_angle_gamma 32.85355917
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOF
_chemical_formula_sum 'Pr2 O2 F2'
_cell_volume 93.60373289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24146700 0.24146700 0.24146700 1
Pr Pr1 1 0.75853300 0.75853300 0.75853300 1
O O2 1 0.12225500 0.12225500 0.12225500 1
O O3 1 0.87774500 0.87774500 0.87774500 1
F F4 1 0.37061400 0.37061400 0.37061400 1
F F5 1 0.62938600 0.62938600 0.62938600 1
| # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01402369
_cell_length_b 4.01402369
_cell_length_c 20.12444684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOF
_chemical_formula_sum 'Pr6 O6 F6'
_cell_volume 280.81121300
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.24146700 1.0
Pr Pr1 1 0.66666667 0.33333333 0.09186633 1.0
Pr Pr2 1 0.66666667 0.33333333 0.57480033 1.0
Pr Pr3 1 0.33333333 0.66666667 0.42519967 1.0
Pr Pr4 1 0.33333333 0.66666667 0.90813367 1.0
Pr Pr5 1 0.00000000 0.00000000 0.75853300 1.0
O O6 1 0.00000000 0.00000000 0.12225500 1.0
O O7 1 0.66666667 0.33333333 0.21107833 1.0
O O8 1 0.66666667 0.33333333 0.45558833 1.0
O O9 1 0.33333333 0.66666667 0.54441167 1.0
O O10 1 0.33333333 0.66666667 0.78892167 1.0
O O11 1 0.00000000 0.00000000 0.87774500 1.0
F F12 1 0.33333333 0.66666667 0.03728067 1.0
F F13 1 0.33333333 0.66666667 0.29605267 1.0
F F14 1 0.00000000 0.00000000 0.37061400 1.0
F F15 1 0.00000000 0.00000000 0.62938600 1.0
F F16 1 0.66666667 0.33333333 0.70394733 1.0
F F17 1 0.66666667 0.33333333 0.96271933 1.0
| [
[
1.3541315931422726,
0.8271491980204336,
2.5041677540525416
],
[
4.25380486667324,
2.5983673239905807,
6.863267898752443
],
[
0.6855982718947456,
0.41878652239845665,
4.7717361983938735
],
[
4.922338187920768,
3.006729999612558,
4.595699454411112
],
[... | [
[
3.8501786788539327,
0,
1.1351245814024924
],
[
1.7577577809615805,
3.4255165220110144,
1.1351245814024924
],
[
0,
0,
7.09718649
]
] | [
59,
59,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.131284 | 4.4366 | 0 | 166 | 166 | [
"F",
"O",
"Pr"
] |
mp-1213705 | mp-1213705 | Cs2NaGaP2 | # generated using pymatgen
data_Cs2NaGaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41879321
_cell_length_b 9.41879321
_cell_length_c 9.41879321
_cell_angle_alpha 139.36585794
_cell_angle_beta 137.36350278
_cell_angle_gamma 60.35997470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaP2
_chemical_formula_sum 'Cs4 Na2 Ga2 P4'
_cell_volume 364.70873012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56739100 0.32805700 0.23933400 1
Cs Cs1 1 0.43260900 0.67194300 0.76066600 1
Cs Cs2 1 0.08872400 0.82805700 0.26066600 1
Cs Cs3 1 0.91127600 0.17194300 0.73933400 1
Na Na4 1 0.50000000 0.25000000 0.75000000 1
Na Na5 1 0.50000000 0.75000000 0.25000000 1
Ga Ga6 1 0.00000000 0.25000000 0.25000000 1
Ga Ga7 1 0.00000000 0.75000000 0.75000000 1
P P8 1 0.27725200 0.08035000 0.19690200 1
P P9 1 0.72274800 0.91965000 0.80309800 1
P P10 1 0.88344800 0.58035000 0.30309800 1
P P11 1 0.11655200 0.41965000 0.69690200 1
| # generated using pymatgen
data_Cs2NaGaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54069400
_cell_length_b 6.84836600
_cell_length_c 16.28416001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaP2
_chemical_formula_sum 'Cs8 Na4 Ga4 P8'
_cell_volume 729.41746136
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.73933400 0.17194300 1.0
Cs Cs1 1 0.00000000 0.76066600 0.32805700 1.0
Cs Cs2 1 0.00000000 0.26066600 0.17194300 1.0
Cs Cs3 1 0.50000000 0.23933400 0.32805700 1.0
Cs Cs4 1 0.00000000 0.23933400 0.67194300 1.0
Cs Cs5 1 0.50000000 0.26066600 0.82805700 1.0
Cs Cs6 1 0.50000000 0.76066600 0.67194300 1.0
Cs Cs7 1 0.00000000 0.73933400 0.82805700 1.0
Na Na8 1 0.75000000 0.50000000 0.00000000 1.0
Na Na9 1 0.25000000 0.50000000 0.00000000 1.0
Na Na10 1 0.25000000 0.00000000 0.50000000 1.0
Na Na11 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga12 1 0.75000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.25000000 0.00000000 0.00000000 1.0
Ga Ga14 1 0.25000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.75000000 0.50000000 0.50000000 1.0
P P16 1 0.50000000 0.69690200 0.41965000 1.0
P P17 1 0.00000000 0.80309800 0.08035000 1.0
P P18 1 0.00000000 0.30309800 0.41965000 1.0
P P19 1 0.50000000 0.19690200 0.08035000 1.0
P P20 1 0.00000000 0.19690200 0.91965000 1.0
P P21 1 0.50000000 0.30309800 0.58035000 1.0
P P22 1 0.50000000 0.80309800 0.91965000 1.0
P P23 1 0.00000000 0.69690200 0.58035000 1.0
| [
[
3.722757162451293,
2.730983595237796,
0.6359193306276729
],
[
1.489196111278369,
3.581838364633117,
4.022136863555944
],
[
0.2146245831263059,
5.752723144303326,
0.5796842127695788
],
[
4.997328690603356,
0.5600988155675863,
4.078371981414037
],
[
... | [
[
6.133768159377177,
0,
-2.271027566125487
],
[
-0.9218148856475149,
6.312821959870913,
-2.489709449690897
],
[
0,
0,
9.41879321
]
] | [
55,
55,
55,
55,
11,
11,
31,
31,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.432839 | 1.3277 | 0 | 72 | 72 | [
"Cs",
"Ga",
"Na",
"P"
] |
mp-865017 | mp-865017 | Dy2ZnRu | # generated using pymatgen
data_Dy2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91739168
_cell_length_b 4.91739168
_cell_length_c 4.91739168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRu
_chemical_formula_sum 'Dy2 Zn1 Ru1'
_cell_volume 84.07936197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Dy2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95424201
_cell_length_b 6.95424201
_cell_length_c 6.95424201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRu
_chemical_formula_sum 'Dy8 Zn4 Ru4'
_cell_volume 336.31744866
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.258586115238239,
3.0112751203518355,
7.37608752
],
[
1.4195287050794134,
1.0037583734506128,
2.4586958400000007
],
[
2.8390574101588264,
2.0075167469012243,
4.91739168
],
[
0,
0,
0
]
] | [
[
4.25858611523824,
0,
2.4586958399999994
],
[
1.4195287050794119,
4.015033493802446,
2.45869584
],
[
0,
0,
4.917391679999999
]
] | [
66,
66,
30,
44
] | [
1,
1,
1
] | -0.36943 | 0 | 0 | 225 | 225 | [
"Dy",
"Ru",
"Zn"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.