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-1222324 | mp-1222324 | LiZnGe | # generated using pymatgen
data_LiZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28762150
_cell_length_b 4.28762150
_cell_length_c 9.44088200
_cell_angle_alpha 90.00066799
_cell_angle_beta 89.99925550
_cell_angle_gamma 119.99261645
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnGe
_chemical_formula_sum 'Li3 Zn3 Ge3'
_cell_volume 150.31710003
_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
Li Li0 1 0.66669000 0.33330900 0.16807900 1
Li Li1 1 0.66669200 0.33330600 0.83250800 1
Li Li2 1 0.66670300 0.33329900 0.50017700 1
Zn Zn3 1 0.99998300 0.00001700 0.29406800 1
Zn Zn4 1 0.99998200 0.00001700 0.70643300 1
Zn Zn5 1 0.33334500 0.66667000 0.01913400 1
Ge Ge6 1 0.99997100 0.00002300 0.99895400 1
Ge Ge7 1 0.33331800 0.66667900 0.36455100 1
Ge Ge8 1 0.33331700 0.66668000 0.63599500 1
| # generated using pymatgen
data_LiZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28762150
_cell_length_b 4.28762150
_cell_length_c 9.44088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnGe
_chemical_formula_sum 'Li3 Zn3 Ge3'
_cell_volume 150.30591827
_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
Li Li0 1 0.66666667 0.33333333 0.16807900 1.0
Li Li1 1 0.66666667 0.33333333 0.83250800 1.0
Li Li2 1 0.66666667 0.33333333 0.50017700 1.0
Zn Zn3 1 0.00000000 0.00000000 0.29406800 1.0
Zn Zn4 1 0.00000000 0.00000000 0.70643300 1.0
Zn Zn5 1 0.33333333 0.66666667 0.01913400 1.0
Ge Ge6 1 0.00000000 0.00000000 0.99895400 1.0
Ge Ge7 1 0.33333333 0.66666667 0.36455100 1.0
Ge Ge8 1 0.33333333 0.66666667 0.63599500 1.0
| [
[
4.287302481934807,
2.475643584576948,
1.5868844730264844
],
[
4.287302481934807,
2.475643584576948,
7.859680259404485
],
[
4.287449690272964,
2.4756435845769476,
4.722182505178731
],
[
6.43084439668892,
3.713402247954014,
2.7763669872018095
],
[
... | [
[
4.287621499708605,
0,
0.000049987770654857395
],
[
2.1433322231936054,
3.7134653768654213,
0.000055713252071436004
],
[
0,
0,
9.440882
]
] | [
3,
3,
3,
30,
30,
30,
32,
32,
32
] | [
1,
1,
1
] | -0.249302 | 0 | 0.000372 | 156 | 156 | [
"Ge",
"Li",
"Zn"
] |
mp-1205352 | mp-1205352 | BaPd(SeO3)2 | # generated using pymatgen
data_BaPd(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92731614
_cell_length_b 4.92731614
_cell_length_c 16.26155698
_cell_angle_alpha 88.70161817
_cell_angle_beta 88.70161817
_cell_angle_gamma 65.25916892
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd(SeO3)2
_chemical_formula_sum 'Ba2 Pd2 Se4 O12'
_cell_volume 358.43638273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47549900 0.52450100 0.75000000 1
Ba Ba1 1 0.52450100 0.47549900 0.25000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.87664000 0.86215500 0.59331800 1
Se Se5 1 0.13784500 0.12336000 0.90668200 1
Se Se6 1 0.12336000 0.13784500 0.40668200 1
Se Se7 1 0.86215500 0.87664000 0.09331800 1
O O8 1 0.87031000 0.77301800 0.69473900 1
O O9 1 0.22698200 0.12969000 0.80526100 1
O O10 1 0.12969000 0.22698200 0.30526100 1
O O11 1 0.77301800 0.87031000 0.19473900 1
O O12 1 0.24995000 0.82262500 0.58200700 1
O O13 1 0.17737500 0.75005000 0.91799300 1
O O14 1 0.75005000 0.17737500 0.41799300 1
O O15 1 0.82262500 0.24995000 0.08200700 1
O O16 1 0.69642400 0.25349500 0.60145700 1
O O17 1 0.74650500 0.30357600 0.89854300 1
O O18 1 0.30357600 0.74650500 0.39854300 1
O O19 1 0.25349500 0.69642400 0.10145700 1
| # generated using pymatgen
data_BaPd(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29931600
_cell_length_b 5.31367400
_cell_length_c 16.26155698
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.54175652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd(SeO3)2
_chemical_formula_sum 'Ba4 Pd4 Se8 O24'
_cell_volume 716.87276513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02450100 0.75000000 1.0
Ba Ba1 1 0.50000000 0.97549900 0.25000000 1.0
Ba Ba2 1 0.00000000 0.52450100 0.75000000 1.0
Ba Ba3 1 0.00000000 0.47549900 0.25000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1.0
Se Se8 1 0.13060250 0.99275750 0.59331800 1.0
Se Se9 1 0.86939750 0.99275750 0.90668200 1.0
Se Se10 1 0.86939750 0.00724250 0.40668200 1.0
Se Se11 1 0.13060250 0.00724250 0.09331800 1.0
Se Se12 1 0.63060250 0.49275750 0.59331800 1.0
Se Se13 1 0.36939750 0.49275750 0.90668200 1.0
Se Se14 1 0.36939750 0.50724250 0.40668200 1.0
Se Se15 1 0.63060250 0.50724250 0.09331800 1.0
O O16 1 0.17833600 0.95135400 0.69473900 1.0
O O17 1 0.82166400 0.95135400 0.80526100 1.0
O O18 1 0.82166400 0.04864600 0.30526100 1.0
O O19 1 0.17833600 0.04864600 0.19473900 1.0
O O20 1 0.46371250 0.28633750 0.58200700 1.0
O O21 1 0.53628750 0.28633750 0.91799300 1.0
O O22 1 0.53628750 0.71366250 0.41799300 1.0
O O23 1 0.46371250 0.71366250 0.08200700 1.0
O O24 1 0.52504050 0.77853550 0.60145700 1.0
O O25 1 0.47495950 0.77853550 0.89854300 1.0
O O26 1 0.47495950 0.22146450 0.39854300 1.0
O O27 1 0.52504050 0.22146450 0.10145700 1.0
O O28 1 0.67833600 0.45135400 0.69473900 1.0
O O29 1 0.32166400 0.45135400 0.80526100 1.0
O O30 1 0.32166400 0.54864600 0.30526100 1.0
O O31 1 0.67833600 0.54864600 0.19473900 1.0
O O32 1 0.96371250 0.78633750 0.58200700 1.0
O O33 1 0.03628750 0.78633750 0.91799300 1.0
O O34 1 0.03628750 0.21366250 0.41799300 1.0
O O35 1 0.96371250 0.21366250 0.08200700 1.0
O O36 1 0.02504050 0.27853550 0.60145700 1.0
O O37 1 0.97495950 0.27853550 0.89854300 1.0
O O38 1 0.97495950 0.72146450 0.39854300 1.0
O O39 1 0.02504050 0.72146450 0.10145700 1.0
| [
[
3.4228840625702133,
2.3469150650027677,
4.1770377864549015
],
[
3.5633188543351375,
2.1276523142830053,
12.307816276454902
],
[
3.493101458452675,
2.2372836896428865,
8.242427031454902
],
[
3.493101458452675,
2.2372836896428865,
0.11164854145490113
],
... | [
[
4.926051049948173,
0,
0.11164854145490112
],
[
2.060151866957178,
4.474567379285773,
0.11164854145490112
],
[
0,
0,
16.26155698
]
] | [
56,
56,
46,
46,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.701238 | 1.5791 | 0 | 15 | 15 | [
"Ba",
"O",
"Pd",
"Se"
] |
mp-7834 | mp-7834 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20316554
_cell_length_b 7.20316554
_cell_length_c 7.20316498
_cell_angle_alpha 27.95214110
_cell_angle_beta 27.95214110
_cell_angle_gamma 27.95213639
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta1 Se2'
_cell_volume 72.52263414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99975300 0.99975300 0.99975300 1
Se Se1 1 0.74763000 0.74763000 0.74763000 1
Se Se2 1 0.58561700 0.58561700 0.58561700 1
| # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47936822
_cell_length_b 3.47936822
_cell_length_c 20.75216396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta3 Se6'
_cell_volume 217.56789296
_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
Ta Ta0 1 0.00000000 0.00000000 0.00024700 1.0
Ta Ta1 1 0.66666667 0.33333333 0.33358033 1.0
Ta Ta2 1 0.33333333 0.66666667 0.66691367 1.0
Se Se3 1 0.00000000 0.00000000 0.25237000 1.0
Se Se4 1 0.33333333 0.66666667 0.08104967 1.0
Se Se5 1 0.66666667 0.33333333 0.58570333 1.0
Se Se6 1 0.00000000 0.00000000 0.41438300 1.0
Se Se7 1 0.33333333 0.66666667 0.91903667 1.0
Se Se8 1 0.66666667 0.33333333 0.74771633 1.0
| [
[
4.95875508749303,
2.981214227711856,
1.6855720682502129
],
[
3.7082299988721346,
2.229395853840113,
6.71009233094927
],
[
2.9046487263078036,
1.746281063812696,
2.7356593639772844
]
] | [
[
3.376367710567467,
0,
0.8403248217309837
],
[
1.583612492035605,
2.9819507695519354,
0.8403248217309836
],
[
0,
0,
7.20316498
]
] | [
73,
34,
34
] | [
1,
1,
1
] | -1.12882 | 0 | 0.004318 | 160 | 160 | [
"Ta",
"Se"
] |
mp-865696 | mp-865696 | HoGaRh2 | # generated using pymatgen
data_HoGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55900450
_cell_length_b 4.55900450
_cell_length_c 4.55900450
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGaRh2
_chemical_formula_sum 'Ho1 Ga1 Rh2'
_cell_volume 67.00312613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_HoGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44740599
_cell_length_b 6.44740599
_cell_length_c 6.44740599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGaRh2
_chemical_formula_sum 'Ho4 Ga4 Rh8'
_cell_volume 268.01250388
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.6321424753117157,
1.8612057933420592,
4.559004500000001
],
[
1.3160712376558596,
0.9306028966710298,
2.279502250000001
],
[
3.9482137129675734,
2.791808690013088,
6.838506750000001
]
] | [
[
3.948213712967573,
0,
2.2795022500000006
],
[
1.3160712376558579,
3.7224115866841174,
2.2795022500000006
],
[
0,
0,
4.5590045
]
] | [
67,
31,
45,
45
] | [
1,
1,
1
] | -0.838633 | 0 | 0 | 225 | 225 | [
"Ho",
"Ga",
"Rh"
] |
mp-1019378 | mp-1019378 | Al3GaN4 | # generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3GaN4
_chemical_formula_sum 'Al3 Ga1 N4'
_cell_volume 87.03083196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.74405100 0.74405100 0.25594900 1
N N5 1 0.74405100 0.25594900 0.74405100 1
N N6 1 0.25594900 0.74405100 0.74405100 1
N N7 1 0.25594900 0.25594900 0.25594900 1
| # generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3GaN4
_chemical_formula_sum 'Al3 Ga1 N4'
_cell_volume 87.03083196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.74405100 0.74405100 0.25594900 1.0
N N5 1 0.74405100 0.25594900 0.74405100 1.0
N N6 1 0.25594900 0.74405100 0.74405100 1.0
N N7 1 0.25594900 0.25594900 0.25594900 1.0
| [
[
2.2157855,
2.2157855,
2.7135546201721177e-16
],
[
2.2157855,
0,
2.2157855
],
[
-1.3567773100860588e-16,
2.2157855,
2.2157855
],
[
0,
0,
0
],
[
3.297314834121,
3.297314834121,
1.1342561658790002
],
[
3.297314834121,
1.134256165... | [
[
4.431571,
0,
2.7135546201721177e-16
],
[
-2.7135546201721177e-16,
4.431571,
2.7135546201721177e-16
],
[
0,
0,
4.431571
]
] | [
13,
13,
13,
31,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.333715 | 3.7523 | 0.018787 | 215 | 215 | [
"Al",
"Ga",
"N"
] |
mp-1185266 | mp-1185266 | LiNi3 | # generated using pymatgen
data_LiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27765200
_cell_length_b 4.27765200
_cell_length_c 4.27765200
_cell_angle_alpha 131.32592653
_cell_angle_beta 131.32592653
_cell_angle_gamma 71.29575912
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi3
_chemical_formula_sum 'Li1 Ni3'
_cell_volume 43.20888737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52567000
_cell_length_b 3.52567000
_cell_length_c 6.95216000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi3
_chemical_formula_sum 'Li2 Ni6'
_cell_volume 86.41777468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.2449867805444637,
0.7861080812428897,
0.6858853512319865
],
[
0.31022302024337983,
2.3583242437286693,
0.6858853514496661
],
[
1.2776049003939218,
1.5722161624857793,
-1.452940648659174
]
] | [
[
3.2123686606950055,
0,
-1.4529406488768535
],
[
-0.657158859907162,
3.144432324971559,
-1.4529406484414946
],
[
0,
0,
4.277652000000001
]
] | [
3,
28,
28,
28
] | [
1,
1,
1
] | 0.021704 | 0 | 0.021704 | 139 | 139 | [
"Li",
"Ni"
] |
mp-1112583 | mp-1112583 | Cs2KRuF6 | # generated using pymatgen
data_Cs2KRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54680187
_cell_length_b 6.54680187
_cell_length_c 6.54680187
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KRuF6
_chemical_formula_sum 'Cs2 K1 Ru1 F6'
_cell_volume 198.41412965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78013600 0.21986400 0.21986400 1
F F5 1 0.21986400 0.21986400 0.78013600 1
F F6 1 0.21986400 0.78013600 0.78013600 1
F F7 1 0.21986400 0.78013600 0.21986400 1
F F8 1 0.78013600 0.21986400 0.78013600 1
F F9 1 0.78013600 0.78013600 0.21986400 1
| # generated using pymatgen
data_Cs2KRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25857599
_cell_length_b 9.25857599
_cell_length_c 9.25857599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KRuF6
_chemical_formula_sum 'Cs8 K4 Ru4 F24'
_cell_volume 793.65651722
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 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
F F16 1 0.00000000 0.21986400 0.00000000 1.0
F F17 1 0.71986400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78013600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71986400 1.0
F F20 1 0.00000000 0.50000000 0.28013600 1.0
F F21 1 0.78013600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71986400 0.50000000 1.0
F F23 1 0.71986400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28013600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21986400 1.0
F F26 1 0.00000000 0.00000000 0.78013600 1.0
F F27 1 0.78013600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21986400 0.50000000 1.0
F F29 1 0.21986400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78013600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21986400 1.0
F F32 1 0.50000000 0.50000000 0.78013600 1.0
F F33 1 0.28013600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71986400 0.00000000 1.0
F F35 1 0.21986400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28013600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71986400 1.0
F F38 1 0.50000000 0.00000000 0.28013600 1.0
F F39 1 0.28013600 0.50000000 0.00000000 1.0
| [
[
1.8898989109878226,
1.3363603357165608,
3.2734009349999984
],
[
5.669696732963467,
4.009081007149682,
9.820202805
],
[
3.7797978219756447,
2.672720671433121,
6.5468018699999995
],
[
0,
0,
0
],
[
2.7209403793186753,
4.1701712274583,
4.7128... | [
[
5.669696732963469,
0,
3.2734009349999993
],
[
1.8898989109878213,
5.345441342866243,
3.2734009350000006
],
[
0,
0,
6.54680187
]
] | [
55,
55,
19,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.632411 | 0 | 0 | 225 | 225 | [
"Cs",
"F",
"K",
"Ru"
] |
mp-1186729 | mp-1186729 | Pr2MgIn | # generated using pymatgen
data_Pr2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52269205
_cell_length_b 5.52269205
_cell_length_c 5.52269205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgIn
_chemical_formula_sum 'Pr2 Mg1 In1'
_cell_volume 119.10705439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81026600
_cell_length_b 7.81026600
_cell_length_c 7.81026600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgIn
_chemical_formula_sum 'Pr8 Mg4 In4'
_cell_volume 476.42821717
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.78279161257836,
3.3819443822563007,
8.284038075
],
[
1.5942638708594528,
1.127314794085432,
2.7613460249999995
],
[
0,
0,
0
],
[
3.188527741718907,
2.2546295881708676,
5.52269205
]
] | [
[
4.78279161257836,
0,
2.761346025
],
[
1.5942638708594532,
4.509259176341734,
2.7613460250000004
],
[
0,
0,
5.52269205
]
] | [
59,
59,
12,
49
] | [
1,
1,
1
] | -0.325728 | 0 | 0 | 225 | 225 | [
"In",
"Mg",
"Pr"
] |
mp-15679 | mp-15679 | CoAs | # generated using pymatgen
data_CoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56055741
_cell_length_b 3.56055741
_cell_length_c 5.03579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998906
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs
_chemical_formula_sum 'Co2 As2'
_cell_volume 55.28848727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.33333300 0.66666700 0.25000000 1
As As3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_CoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56055741
_cell_length_b 3.56055741
_cell_length_c 5.03579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs
_chemical_formula_sum 'Co2 As2'
_cell_volume 55.28848114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.33333333 0.66666667 0.25000000 1.0
As As3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
2.5178975
],
[
0,
0,
0
],
[
1.7802789993833923,
1.0278443329101918,
3.776846250000001
],
[
3.863369624669346e-16,
2.0556886658203837,
1.2589487500000005
]
] | [
[
3.5605579987667846,
0,
1.0086239919672433e-15
],
[
-1.7802789993833923,
3.083532998730575,
2.180212617668445e-16
],
[
0,
0,
5.035795
]
] | [
27,
27,
33,
33
] | [
1,
1,
1
] | -0.269624 | 0 | 0.030692 | 194 | 194 | [
"Co",
"As"
] |
mp-752764 | mp-752764 | LiVF3 | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69582411
_cell_length_b 5.69582411
_cell_length_c 5.69582342
_cell_angle_alpha 55.48790558
_cell_angle_beta 55.48790558
_cell_angle_gamma 55.48789700
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li2 V2 F6'
_cell_volume 116.97421440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79571100 0.79571100 0.79571100 1
Li Li1 1 0.29571100 0.29571100 0.29571100 1
V V2 1 0.50641800 0.50641800 0.50641800 1
V V3 1 0.00641800 0.00641800 0.00641800 1
F F4 1 0.91670800 0.59997100 0.22628900 1
F F5 1 0.41670800 0.72628900 0.09997100 1
F F6 1 0.72628900 0.09997100 0.41670800 1
F F7 1 0.59997100 0.22628900 0.91670800 1
F F8 1 0.22628900 0.91670800 0.59997100 1
F F9 1 0.09997100 0.41670800 0.72628900 1
| # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30305222
_cell_length_b 5.30305222
_cell_length_c 14.40883744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li6 V6 F18'
_cell_volume 350.92263395
_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
Li Li0 1 0.00000000 0.00000000 0.20428900 1.0
Li Li1 1 0.66666667 0.33333333 0.03762233 1.0
Li Li2 1 0.66666667 0.33333333 0.53762233 1.0
Li Li3 1 0.33333333 0.66666667 0.37095567 1.0
Li Li4 1 0.33333333 0.66666667 0.87095567 1.0
Li Li5 1 0.00000000 0.00000000 0.70428900 1.0
V V6 1 0.33333333 0.66666667 0.16024867 1.0
V V7 1 0.66666667 0.33333333 0.32691533 1.0
V V8 1 0.00000000 0.00000000 0.49358200 1.0
V V9 1 0.33333333 0.66666667 0.66024867 1.0
V V10 1 0.66666667 0.33333333 0.82691533 1.0
V V11 1 0.00000000 0.00000000 0.99358200 1.0
F F12 1 0.31435167 0.31196633 0.08567733 1.0
F F13 1 0.02136700 0.35231500 0.25234400 1.0
F F14 1 0.64768500 0.66905200 0.25234400 1.0
F F15 1 0.68803367 0.00238533 0.08567733 1.0
F F16 1 0.99761467 0.68564833 0.08567733 1.0
F F17 1 0.33094800 0.97863300 0.25234400 1.0
F F18 1 0.98101833 0.64529967 0.41901067 1.0
F F19 1 0.68803367 0.68564833 0.58567733 1.0
F F20 1 0.31435167 0.00238533 0.58567733 1.0
F F21 1 0.35470033 0.33571867 0.41901067 1.0
F F22 1 0.66428133 0.01898167 0.41901067 1.0
F F23 1 0.99761467 0.31196633 0.58567733 1.0
F F24 1 0.64768500 0.97863300 0.75234400 1.0
F F25 1 0.35470033 0.01898167 0.91901067 1.0
F F26 1 0.98101833 0.33571867 0.91901067 1.0
F F27 1 0.02136700 0.66905200 0.75234400 1.0
F F28 1 0.33094800 0.35231500 0.75234400 1.0
F F29 1 0.66428133 0.64529967 0.91901067 1.0
| [
[
5.085264682014501,
3.481783138682688,
7.419497583929257
],
[
1.8898428001915146,
1.2939390981436683,
2.102903543294065
],
[
3.236438317098067,
2.2159272066433786,
5.238614662902542
],
[
0.04101643527507986,
0.028083166104358855,
5.617844042267353
],
... | [
[
4.693396710420993,
0,
2.4686823306351893
],
[
1.697447053224981,
4.3756880810780405,
2.4686823306351893
],
[
0,
0,
5.69582342
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.047841 | 2.5688 | 0.018509 | 161 | 161 | [
"F",
"Li",
"V"
] |
mp-867137 | mp-867137 | ScVRu2 | # generated using pymatgen
data_ScVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38730484
_cell_length_b 4.38730484
_cell_length_c 4.38730484
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScVRu2
_chemical_formula_sum 'Sc1 V1 Ru2'
_cell_volume 59.71431220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ScVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20458601
_cell_length_b 6.20458601
_cell_length_c 6.20458601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScVRu2
_chemical_formula_sum 'Sc4 V4 Ru8'
_cell_volume 238.85724961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.533011630390947,
1.7911097006738312,
4.387304839999999
],
[
3.7995174455864213,
2.6866645510107476,
6.580957259999998
],
[
1.266505815195474,
0.8955548503369165,
2.19365242
]
] | [
[
3.799517445586422,
0,
2.1936524199999994
],
[
1.2665058151954733,
3.5822194013476643,
2.1936524199999994
],
[
0,
0,
4.38730484
]
] | [
21,
23,
44,
44
] | [
1,
1,
1
] | -0.458321 | 0 | 0 | 225 | 225 | [
"Sc",
"V",
"Ru"
] |
mp-756152 | mp-756152 | Sm4U2O11 | # generated using pymatgen
data_Sm4U2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79122514
_cell_length_b 6.79122514
_cell_length_c 7.59996339
_cell_angle_alpha 73.94109661
_cell_angle_beta 73.94109661
_cell_angle_gamma 47.71648660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4U2O11
_chemical_formula_sum 'Sm4 U2 O11'
_cell_volume 247.17333568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96058200 0.68060900 0.58729600 1
Sm Sm1 1 0.68960700 0.31208300 0.76140600 1
Sm Sm2 1 0.68791700 0.31039300 0.23859400 1
Sm Sm3 1 0.31939100 0.03941800 0.41270400 1
U U4 1 0.01985500 0.65985200 0.07437100 1
U U5 1 0.34014800 0.98014500 0.92562900 1
O O6 1 0.91590900 0.08409100 0.50000000 1
O O7 1 0.76564700 0.89140300 0.30266700 1
O O8 1 0.71875000 0.91688600 0.85863800 1
O O9 1 0.94544700 0.05455300 0.00000000 1
O O10 1 0.24223900 0.46253500 0.82487100 1
O O11 1 0.41053800 0.58946200 0.00000000 1
O O12 1 0.57483100 0.73670900 0.66065000 1
O O13 1 0.53746500 0.75776100 0.17512900 1
O O14 1 0.26329100 0.42516900 0.33935000 1
O O15 1 0.10859700 0.23435300 0.69733300 1
O O16 1 0.08311400 0.28125000 0.14136200 1
| # generated using pymatgen
data_Sm4U2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42181600
_cell_length_b 5.49376400
_cell_length_c 7.59996339
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.60613684
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4U2O11
_chemical_formula_sum 'Sm8 U4 O22'
_cell_volume 494.34667151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82059550 0.86001350 0.41270400 1.0
Sm Sm1 1 0.50084500 0.81123800 0.23859400 1.0
Sm Sm2 1 0.99915500 0.31123800 0.76140600 1.0
Sm Sm3 1 0.67940450 0.36001350 0.58729600 1.0
Sm Sm4 1 0.32059550 0.36001350 0.41270400 1.0
Sm Sm5 1 0.00084500 0.31123800 0.23859400 1.0
Sm Sm6 1 0.49915500 0.81123800 0.76140600 1.0
Sm Sm7 1 0.17940450 0.86001350 0.58729600 1.0
U U8 1 0.83985350 0.81999850 0.92562900 1.0
U U9 1 0.66014650 0.31999850 0.07437100 1.0
U U10 1 0.33985350 0.31999850 0.92562900 1.0
U U11 1 0.16014650 0.81999850 0.07437100 1.0
O O12 1 0.00000000 0.08409100 0.50000000 1.0
O O13 1 0.82852500 0.06287800 0.69733300 1.0
O O14 1 0.81781800 0.09906800 0.14136200 1.0
O O15 1 0.00000000 0.05455300 0.00000000 1.0
O O16 1 0.85238700 0.61014800 0.17512900 1.0
O O17 1 0.00000000 0.58946200 0.00000000 1.0
O O18 1 0.65577000 0.08093900 0.33935000 1.0
O O19 1 0.64761300 0.11014800 0.82487100 1.0
O O20 1 0.84423000 0.58093900 0.66065000 1.0
O O21 1 0.67147500 0.56287800 0.30266700 1.0
O O22 1 0.68218200 0.59906800 0.85863800 1.0
O O23 1 0.50000000 0.58409100 0.50000000 1.0
O O24 1 0.32852500 0.56287800 0.69733300 1.0
O O25 1 0.31781800 0.59906800 0.14136200 1.0
O O26 1 0.50000000 0.55455300 0.00000000 1.0
O O27 1 0.35238700 0.11014800 0.17512900 1.0
O O28 1 0.50000000 0.08946200 0.00000000 1.0
O O29 1 0.15577000 0.58093900 0.33935000 1.0
O O30 1 0.14761300 0.61014800 0.82487100 1.0
O O31 1 0.34423000 0.08093900 0.66065000 1.0
O O32 1 0.17147500 0.06287800 0.30266700 1.0
O O33 1 0.18218200 0.09906800 0.85863800 1.0
| [
[
-0.7690527941427039,
2.1241415160052424,
3.7893603039898327
],
[
-1.0370138801096178,
5.909973598330016,
3.911206940442443
],
[
1.709868119735738,
0.01000476343137723,
1.8101307877051296
],
[
1.9778292057026527,
3.79583684575615,
1.9319774241577394
],
... | [
[
5.493763999690713,
0,
3.363960248746096e-16
],
[
-2.746881999845356,
5.919978361761394,
-1.8786256618524295
],
[
0,
0,
7.59996339
]
] | [
62,
62,
62,
62,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.838595 | 0.0635 | 0.00062 | 5 | 5 | [
"O",
"Sm",
"U"
] |
mp-1104258 | mp-1104258 | Y(CrFe2)4 | # generated using pymatgen
data_Y(CrFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71345400
_cell_length_b 6.34102566
_cell_length_c 6.34102566
_cell_angle_alpha 82.06013617
_cell_angle_beta 68.18176141
_cell_angle_gamma 68.18176141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CrFe2)4
_chemical_formula_sum 'Y1 Cr4 Fe8'
_cell_volume 163.34212872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.36808500 0.63191500 1
Cr Cr2 1 0.00000000 0.63191500 0.36808500 1
Cr Cr3 1 0.63191500 0.36808500 0.36808500 1
Cr Cr4 1 0.36808500 0.63191500 0.63191500 1
Fe Fe5 1 0.72700600 0.77299400 0.77299400 1
Fe Fe6 1 0.27299400 0.22700600 0.22700600 1
Fe Fe7 1 0.50000000 0.22700600 0.77299400 1
Fe Fe8 1 0.50000000 0.77299400 0.22700600 1
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1
Fe Fe12 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Y(CrFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32519601
_cell_length_b 8.32519601
_cell_length_c 4.71345400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CrFe2)4
_chemical_formula_sum 'Y2 Cr8 Fe16'
_cell_volume 326.68425786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.36808500 0.00000000 0.00000000 1.0
Cr Cr3 1 0.63191500 0.00000000 0.00000000 1.0
Cr Cr4 1 0.50000000 0.86808500 0.50000000 1.0
Cr Cr5 1 0.50000000 0.13191500 0.50000000 1.0
Cr Cr6 1 0.86808500 0.50000000 0.50000000 1.0
Cr Cr7 1 0.13191500 0.50000000 0.50000000 1.0
Cr Cr8 1 0.00000000 0.36808500 0.00000000 1.0
Cr Cr9 1 0.00000000 0.63191500 0.00000000 1.0
Fe Fe10 1 0.50000000 0.27299400 0.00000000 1.0
Fe Fe11 1 0.50000000 0.72700600 0.00000000 1.0
Fe Fe12 1 0.22700600 0.00000000 0.50000000 1.0
Fe Fe13 1 0.77299400 0.00000000 0.50000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe16 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe17 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe18 1 0.00000000 0.77299400 0.50000000 1.0
Fe Fe19 1 0.00000000 0.22700600 0.50000000 1.0
Fe Fe20 1 0.72700600 0.50000000 0.00000000 1.0
Fe Fe21 1 0.27299400 0.50000000 0.00000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe25 1 0.75000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.993245356446869,
3.7199588333857023,
5.205307346206318
],
[
3.5704813628533794,
2.1668437166181787,
3.7634456472672224
],
[
1.3825724570613394,
3.7199588333857023,
2.887536536097993
],
[
0.8053364500881022,
2.1668437166181787,
... | [
[
4.375817812150807,
0,
1.7518182225846726
],
[
2.1879089071494415,
5.886802550003881,
0.8759091117589511
],
[
0,
0,
6.341025659129915
]
] | [
39,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.004974 | 0 | 0.024618 | 139 | 139 | [
"Cr",
"Fe",
"Y"
] |
mp-756386 | mp-756386 | Li3Mn(FeO2)4 | # generated using pymatgen
data_Li3Mn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98086210
_cell_length_b 5.98086210
_cell_length_c 6.03244687
_cell_angle_alpha 59.82787516
_cell_angle_beta 59.82787516
_cell_angle_gamma 60.64793549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn(FeO2)4
_chemical_formula_sum 'Li3 Mn1 Fe4 O8'
_cell_volume 152.91200964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.26979600 0.26979600 0.24436800 1
O O9 1 0.24674200 0.74638100 0.75432100 1
O O10 1 0.74638100 0.24674200 0.75432100 1
O O11 1 0.74929700 0.74929700 0.24746500 1
O O12 1 0.25070300 0.25070300 0.75253500 1
O O13 1 0.25361900 0.75325800 0.24567900 1
O O14 1 0.75325800 0.25361900 0.24567900 1
O O15 1 0.73020400 0.73020400 0.75563200 1
| # generated using pymatgen
data_Li3Mn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32517400
_cell_length_b 6.03934000
_cell_length_c 6.03244687
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.60979070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn(FeO2)4
_chemical_formula_sum 'Li6 Mn2 Fe8 O16'
_cell_volume 305.82401963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe12 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe13 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe15 1 0.25000000 0.25000000 0.50000000 1.0
O O16 1 0.73020400 0.00000000 0.24436800 1.0
O O17 1 0.00343850 0.74981950 0.75432100 1.0
O O18 1 0.00343850 0.25018050 0.75432100 1.0
O O19 1 0.25070300 0.00000000 0.24746500 1.0
O O20 1 0.24929700 0.50000000 0.75253500 1.0
O O21 1 0.49656150 0.24981950 0.24567900 1.0
O O22 1 0.49656150 0.75018050 0.24567900 1.0
O O23 1 0.76979600 0.50000000 0.75563200 1.0
O O24 1 0.23020400 0.50000000 0.24436800 1.0
O O25 1 0.50343850 0.24981950 0.75432100 1.0
O O26 1 0.50343850 0.75018050 0.75432100 1.0
O O27 1 0.75070300 0.50000000 0.24746500 1.0
O O28 1 0.74929700 0.00000000 0.75253500 1.0
O O29 1 0.99656150 0.74981950 0.24567900 1.0
O O30 1 0.99656150 0.25018050 0.24567900 1.0
O O31 1 0.26979600 0.00000000 0.75563200 1.0
| [
[
-0.8213931719174958,
4.9024090536359965,
4.419185210638771
],
[
2.603089867263311,
0,
1.5236557855349995
],
[
-1.7122415195904037,
2.4512045268179983,
-0.05003210071348019
],
[
0.8908483476729075,
2.4512045268179987,
4.469217311352251
],
[
3.4939... | [
[
5.206179734526623,
0,
-2.9438756819914635
],
[
-3.4244830391808074,
4.9024090536359965,
-0.10006420142696039
],
[
0,
0,
5.991187253061463
]
] | [
3,
3,
3,
25,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.817429 | 0.1341 | 0.073977 | 12 | 12 | [
"Fe",
"Li",
"Mn",
"O"
] |
mp-1029143 | mp-1029143 | Te6Mo3WSe2 | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49832001
_cell_length_b 3.49832001
_cell_length_c 39.56459800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6Mo3WSe2
_chemical_formula_sum 'Te6 Mo3 W1 Se2'
_cell_volume 419.33050424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70385400 1
Te Te1 1 0.33333300 0.66666700 0.04761600 1
Te Te2 1 0.33333300 0.66666700 0.42306200 1
Te Te3 1 0.33333300 0.66666700 0.14024700 1
Te Te4 1 0.33333300 0.66666700 0.51622200 1
Te Te5 1 0.00000000 0.00000000 0.61123700 1
Mo Mo6 1 0.00000000 0.00000000 0.09392100 1
Mo Mo7 1 0.33333300 0.66666700 0.28179600 1
Mo Mo8 1 0.33333300 0.66666700 0.65757000 1
W W9 1 0.00000000 0.00000000 0.46965000 1
Se Se10 1 0.00000000 0.00000000 0.32266300 1
Se Se11 1 0.00000000 0.00000000 0.24091200 1
| # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49832001
_cell_length_b 3.49832001
_cell_length_c 39.56459800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6Mo3WSe2
_chemical_formula_sum 'Te6 Mo3 W1 Se2'
_cell_volume 419.33050533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70385400 1.0
Te Te1 1 0.33333333 0.66666667 0.04761600 1.0
Te Te2 1 0.33333333 0.66666667 0.42306200 1.0
Te Te3 1 0.33333333 0.66666667 0.14024700 1.0
Te Te4 1 0.33333333 0.66666667 0.51622200 1.0
Te Te5 1 0.00000000 0.00000000 0.61123700 1.0
Mo Mo6 1 0.00000000 0.00000000 0.09392100 1.0
Mo Mo7 1 0.33333333 0.66666667 0.28179600 1.0
Mo Mo8 1 0.33333333 0.66666667 0.65757000 1.0
W W9 1 0.00000000 0.00000000 0.46965000 1.0
Se Se10 1 0.00000000 0.00000000 0.32266300 1.0
Se Se11 1 0.00000000 0.00000000 0.24091200 1.0
| [
[
0,
0,
11.716897439307996
],
[
1.7491600010342179,
1.0098780005056922,
37.680690101631996
],
[
1.7491600010342179,
1.0098780005056922,
22.826320040923996
],
[
1.7491600010342179,
1.0098780005056922,
34.015781824293995
],
[
1.7491600010342179,
... | [
[
3.4983200020684357,
0,
9.90993402406934e-16
],
[
-1.749160001034218,
3.029634001517077,
2.1421032013198183e-16
],
[
0,
0,
39.564598
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.594937 | 0.5157 | 0.064955 | 156 | 156 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-755703 | mp-755703 | LiSbO2 | # generated using pymatgen
data_LiSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67163588
_cell_length_b 5.67163588
_cell_length_c 5.35659385
_cell_angle_alpha 66.29376272
_cell_angle_beta 66.29376272
_cell_angle_gamma 103.00553373
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSbO2
_chemical_formula_sum 'Li2 Sb2 O4'
_cell_volume 128.17175418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54837400 0.45162600 0.75000000 1
Li Li1 1 0.45162600 0.54837400 0.25000000 1
Sb Sb2 1 0.10444400 0.89555600 0.75000000 1
Sb Sb3 1 0.89555600 0.10444400 0.25000000 1
O O4 1 0.73334000 0.80583000 0.76077600 1
O O5 1 0.80583000 0.73334000 0.26077600 1
O O6 1 0.19417000 0.26666000 0.73922400 1
O O7 1 0.26666000 0.19417000 0.23922400 1
| # generated using pymatgen
data_LiSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06092400
_cell_length_b 8.87767799
_cell_length_c 5.35659385
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.23194145
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSbO2
_chemical_formula_sum 'Li4 Sb4 O8'
_cell_volume 256.34350799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45162600 0.75000000 1.0
Li Li1 1 0.50000000 0.04837400 0.25000000 1.0
Li Li2 1 0.50000000 0.95162600 0.75000000 1.0
Li Li3 1 0.00000000 0.54837400 0.25000000 1.0
Sb Sb4 1 0.50000000 0.39555600 0.75000000 1.0
Sb Sb5 1 0.00000000 0.10444400 0.25000000 1.0
Sb Sb6 1 0.00000000 0.89555600 0.75000000 1.0
Sb Sb7 1 0.50000000 0.60444400 0.25000000 1.0
O O8 1 0.23041500 0.03624500 0.76077600 1.0
O O9 1 0.73041500 0.46375500 0.26077600 1.0
O O10 1 0.76958500 0.03624500 0.73922400 1.0
O O11 1 0.26958500 0.46375500 0.23922400 1.0
O O12 1 0.73041500 0.53624500 0.76077600 1.0
O O13 1 0.23041500 0.96375500 0.26077600 1.0
O O14 1 0.26958500 0.53624500 0.73922400 1.0
O O15 1 0.76958500 0.96375500 0.23922400 1.0
| [
[
2.6039996646028505,
2.080939662642435,
2.5995007712483407
],
[
0.4468656846755428,
2.5267216824582346,
-1.3231265687744314
],
[
-0.9462278823705795,
4.126418763572976,
2.165899928197069
],
[
3.997093231648972,
0.48124258152769483,
-0.8895257257231598
]... | [
[
4.904598201478587,
0,
-2.1536049210360844
],
[
-1.8537328522001941,
4.60766134510067,
-2.241656756490007
],
[
0,
0,
5.671635880000001
]
] | [
3,
3,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.959611 | 2.0515 | 0.033209 | 15 | 15 | [
"Li",
"O",
"Sb"
] |
mp-1188219 | mp-1188219 | Er2Ni7 | # generated using pymatgen
data_Er2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91202437
_cell_length_b 4.91202400
_cell_length_c 12.32794203
_cell_angle_alpha 78.50846272
_cell_angle_beta 78.50846379
_cell_angle_gamma 60.00000252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ni7
_chemical_formula_sum 'Er4 Ni14'
_cell_volume 250.68917965
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.94931200 0.94931200 0.15206400 1
Er Er1 1 0.05068800 0.05068800 0.84793600 1
Er Er2 1 0.85268900 0.85268900 0.44193300 1
Er Er3 1 0.14731100 0.14731100 0.55806700 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.72183100 0.72183100 0.83450800 1
Ni Ni6 1 0.27816900 0.27816900 0.16549200 1
Ni Ni7 1 0.61159900 0.61159900 0.16520200 1
Ni Ni8 1 0.38840100 0.38840100 0.83479800 1
Ni Ni9 1 0.00000000 0.50000000 0.00000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1
Ni Ni12 1 0.38945000 0.38945000 0.32978000 1
Ni Ni13 1 0.89131900 0.38945000 0.32978000 1
Ni Ni14 1 0.38945000 0.89131900 0.32978000 1
Ni Ni15 1 0.61055000 0.61055000 0.67022000 1
Ni Ni16 1 0.10868100 0.61055000 0.67022000 1
Ni Ni17 1 0.61055000 0.10868100 0.67022000 1
| # generated using pymatgen
data_Er2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91202437
_cell_length_b 4.91202437
_cell_length_c 35.99193601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ni7
_chemical_formula_sum 'Er12 Ni42'
_cell_volume 752.06757640
_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
Er Er0 1 0.33333333 0.66666667 0.71735467 1.0
Er Er1 1 0.00000000 0.00000000 0.94931200 1.0
Er Er2 1 0.33333333 0.66666667 0.81397767 1.0
Er Er3 1 0.00000000 0.00000000 0.85268900 1.0
Er Er4 1 0.00000000 0.00000000 0.05068800 1.0
Er Er5 1 0.66666667 0.33333333 0.28264533 1.0
Er Er6 1 0.00000000 0.00000000 0.14731100 1.0
Er Er7 1 0.66666667 0.33333333 0.18602233 1.0
Er Er8 1 0.66666667 0.33333333 0.38402133 1.0
Er Er9 1 0.33333333 0.66666667 0.61597867 1.0
Er Er10 1 0.66666667 0.33333333 0.48064433 1.0
Er Er11 1 0.33333333 0.66666667 0.51935567 1.0
Ni Ni12 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni13 1 0.33333333 0.66666667 0.94483600 1.0
Ni Ni14 1 0.00000000 0.00000000 0.72183067 1.0
Ni Ni15 1 0.66666667 0.33333333 0.72173400 1.0
Ni Ni16 1 0.66666667 0.33333333 0.94493267 1.0
Ni Ni17 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni18 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni19 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni20 1 0.33208667 0.16604333 0.77659333 1.0
Ni Ni21 1 0.83395667 0.16604333 0.77659333 1.0
Ni Ni22 1 0.83395667 0.66791333 0.77659333 1.0
Ni Ni23 1 0.00124667 0.50062333 0.89007333 1.0
Ni Ni24 1 0.49937667 0.50062333 0.89007333 1.0
Ni Ni25 1 0.49937667 0.99875333 0.89007333 1.0
Ni Ni26 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni27 1 0.00000000 0.00000000 0.27816933 1.0
Ni Ni28 1 0.66666667 0.33333333 0.05516400 1.0
Ni Ni29 1 0.33333333 0.66666667 0.05506733 1.0
Ni Ni30 1 0.33333333 0.66666667 0.27826600 1.0
Ni Ni31 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni32 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni33 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni34 1 0.99875333 0.49937667 0.10992667 1.0
Ni Ni35 1 0.50062333 0.49937667 0.10992667 1.0
Ni Ni36 1 0.50062333 0.00124667 0.10992667 1.0
Ni Ni37 1 0.66791333 0.83395667 0.22340667 1.0
Ni Ni38 1 0.16604333 0.83395667 0.22340667 1.0
Ni Ni39 1 0.16604333 0.33208667 0.22340667 1.0
Ni Ni40 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni41 1 0.66666667 0.33333333 0.61150267 1.0
Ni Ni42 1 0.33333333 0.66666667 0.38849733 1.0
Ni Ni43 1 0.00000000 0.00000000 0.38840067 1.0
Ni Ni44 1 0.00000000 0.00000000 0.61159933 1.0
Ni Ni45 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni46 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni47 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni48 1 0.66542000 0.83271000 0.44326000 1.0
Ni Ni49 1 0.16729000 0.83271000 0.44326000 1.0
Ni Ni50 1 0.16729000 0.33458000 0.44326000 1.0
Ni Ni51 1 0.33458000 0.16729000 0.55674000 1.0
Ni Ni52 1 0.83271000 0.16729000 0.55674000 1.0
Ni Ni53 1 0.83271000 0.66542000 0.55674000 1.0
| [
[
0.36094238215529195,
0.21413316118793244,
10.552511302513523
],
[
6.759922164784645,
4.010400479672472,
3.7326089425164857
],
[
1.0489816772742686,
0.6223202751687869,
7.168131504890296
],
[
6.071882869665667,
3.6022133656916173,
7.116988740139712
],
... | [
[
4.813558259686351,
0,
0.978589115605371
],
[
2.307306287253585,
4.224533640860404,
0.9785890994246358
],
[
0,
0,
12.32794203
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.409602 | 0 | 0 | 166 | 166 | [
"Er",
"Ni"
] |
mp-14249 | mp-14249 | Th(PS3)2 | # generated using pymatgen
data_Th(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11446300
_cell_length_b 7.11446300
_cell_length_c 9.90323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(PS3)2
_chemical_formula_sum 'Th2 P4 S12'
_cell_volume 501.25817267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.75000000 1
Th Th1 1 0.00000000 0.00000000 0.25000000 1
P P2 1 0.64995600 0.05935200 0.00000000 1
P P3 1 0.35004400 0.94064800 0.00000000 1
P P4 1 0.05935200 0.35004400 0.50000000 1
P P5 1 0.94064800 0.64995600 0.50000000 1
S S6 1 0.20929300 0.32129300 0.67193400 1
S S7 1 0.67870700 0.20929300 0.17193400 1
S S8 1 0.17679700 0.17273700 0.00000000 1
S S9 1 0.82726300 0.17679700 0.50000000 1
S S10 1 0.17273700 0.82320300 0.50000000 1
S S11 1 0.82320300 0.82726300 0.00000000 1
S S12 1 0.20929300 0.32129300 0.32806600 1
S S13 1 0.67870700 0.20929300 0.82806600 1
S S14 1 0.32129300 0.79070700 0.82806600 1
S S15 1 0.79070700 0.67870700 0.32806600 1
S S16 1 0.79070700 0.67870700 0.67193400 1
S S17 1 0.32129300 0.79070700 0.17193400 1
| # generated using pymatgen
data_Th(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11446300
_cell_length_b 7.11446300
_cell_length_c 9.90323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(PS3)2
_chemical_formula_sum 'Th2 P4 S12'
_cell_volume 501.25817267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.75000000 1.0
Th Th1 1 0.00000000 0.00000000 0.25000000 1.0
P P2 1 0.64995600 0.05935200 0.00000000 1.0
P P3 1 0.35004400 0.94064800 0.00000000 1.0
P P4 1 0.05935200 0.35004400 0.50000000 1.0
P P5 1 0.94064800 0.64995600 0.50000000 1.0
S S6 1 0.20929300 0.32129300 0.67193400 1.0
S S7 1 0.67870700 0.20929300 0.17193400 1.0
S S8 1 0.17679700 0.17273700 0.00000000 1.0
S S9 1 0.82726300 0.17679700 0.50000000 1.0
S S10 1 0.17273700 0.82320300 0.50000000 1.0
S S11 1 0.82320300 0.82726300 0.00000000 1.0
S S12 1 0.20929300 0.32129300 0.32806600 1.0
S S13 1 0.67870700 0.20929300 0.82806600 1.0
S S14 1 0.32129300 0.79070700 0.82806600 1.0
S S15 1 0.79070700 0.67870700 0.32806600 1.0
S S16 1 0.79070700 0.67870700 0.67193400 1.0
S S17 1 0.32129300 0.79070700 0.17193400 1.0
| [
[
0,
0,
7.4274284999999995
],
[
0,
0,
2.4758095
],
[
4.624087913627999,
0.422257607976,
3.089995445211959e-16
],
[
2.4903750863719996,
6.692205392024,
5.622708895390317e-16
],
[
0.4222576079759998,
2.490375086372,
4.951619
],
[
6.69... | [
[
7.114463,
0,
4.356352170301138e-16
],
[
-4.356352170301138e-16,
7.114463,
4.356352170301138e-16
],
[
0,
0,
9.903238
]
] | [
90,
90,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.186903 | 2.5564 | 0 | 84 | 84 | [
"P",
"S",
"Th"
] |
mp-30828 | mp-30828 | Sr2Pb | # generated using pymatgen
data_Sr2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49078300
_cell_length_b 8.49613900
_cell_length_c 10.26853900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Pb
_chemical_formula_sum 'Sr8 Pb4'
_cell_volume 479.03202256
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98068300 0.31826000 1
Sr Sr1 1 0.75000000 0.01931700 0.68174000 1
Sr Sr2 1 0.25000000 0.48068300 0.18174000 1
Sr Sr3 1 0.75000000 0.51931700 0.81826000 1
Sr Sr4 1 0.75000000 0.65703100 0.42575300 1
Sr Sr5 1 0.25000000 0.34296900 0.57424700 1
Sr Sr6 1 0.75000000 0.15703100 0.07424700 1
Sr Sr7 1 0.25000000 0.84296900 0.92575300 1
Pb Pb8 1 0.25000000 0.25076000 0.89471800 1
Pb Pb9 1 0.75000000 0.74924000 0.10528200 1
Pb Pb10 1 0.25000000 0.75076000 0.60528200 1
Pb Pb11 1 0.75000000 0.24924000 0.39471800 1
| # generated using pymatgen
data_Sr2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49078300
_cell_length_b 8.49613900
_cell_length_c 10.26853900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Pb
_chemical_formula_sum 'Sr8 Pb4'
_cell_volume 479.03202256
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48068300 0.81826000 1.0
Sr Sr1 1 0.75000000 0.51931700 0.18174000 1.0
Sr Sr2 1 0.25000000 0.98068300 0.68174000 1.0
Sr Sr3 1 0.75000000 0.01931700 0.31826000 1.0
Sr Sr4 1 0.75000000 0.15703100 0.92575300 1.0
Sr Sr5 1 0.25000000 0.84296900 0.07424700 1.0
Sr Sr6 1 0.75000000 0.65703100 0.57424700 1.0
Sr Sr7 1 0.25000000 0.34296900 0.42575300 1.0
Pb Pb8 1 0.25000000 0.75076000 0.39471800 1.0
Pb Pb9 1 0.75000000 0.24924000 0.60528200 1.0
Pb Pb10 1 0.25000000 0.25076000 0.10528200 1.0
Pb Pb11 1 0.75000000 0.74924000 0.89471800 1.0
| [
[
1.3726957499999997,
8.332019082936998,
3.2680652221400006
],
[
4.11808725,
0.164119917063,
7.000473777860001
],
[
1.3726957499999999,
4.083949582937,
1.8662042778600005
],
[
4.11808725,
4.412189417063,
8.40233472214
],
[
4.11808725,
5.5822267... | [
[
5.490783,
0,
3.362134912881351e-16
],
[
-5.202384715730497e-16,
8.496139,
5.202384715730497e-16
],
[
0,
0,
10.268539
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.540411 | 0.0363 | 0 | 62 | 62 | [
"Pb",
"Sr"
] |
mp-27234 | mp-27234 | Cu(IO3)2 | # generated using pymatgen
data_Cu(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27456400
_cell_length_b 5.64894600
_cell_length_c 9.32840694
_cell_angle_alpha 82.70116028
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(IO3)2
_chemical_formula_sum 'Cu2 I4 O12'
_cell_volume 275.69447084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.59932800 0.21939000 0.25395400 1
Cu Cu1 1 0.09932800 0.78061000 0.74604600 1
I I2 1 0.49912200 0.73347700 0.06553700 1
I I3 1 0.99912200 0.26652300 0.93446300 1
I I4 1 0.00810800 0.74155500 0.40219300 1
I I5 1 0.50810800 0.25844500 0.59780700 1
O O6 1 0.34221300 0.54418100 0.58207700 1
O O7 1 0.84221300 0.45581900 0.41792300 1
O O8 1 0.40231200 0.13420400 0.43296700 1
O O9 1 0.90231200 0.86579600 0.56703300 1
O O10 1 0.28126000 0.08868000 0.72766000 1
O O11 1 0.78126000 0.91132000 0.27234000 1
O O12 1 0.79318900 0.35814400 0.08156200 1
O O13 1 0.29318900 0.64185600 0.91843800 1
O O14 1 0.87579700 0.49827200 0.79166100 1
O O15 1 0.37579700 0.50172800 0.20833900 1
O O16 1 0.80809000 0.02019200 0.88410600 1
O O17 1 0.30809000 0.97980800 0.11589400 1
| # generated using pymatgen
data_Cu(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64894600
_cell_length_b 5.27456400
_cell_length_c 9.32840694
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.29883972
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(IO3)2
_chemical_formula_sum 'Cu2 I4 O12'
_cell_volume 275.69447095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.21939000 0.90067200 0.74604600 1.0
Cu Cu1 1 0.78061000 0.40067200 0.25395400 1.0
I I2 1 0.73347700 0.00087800 0.93446300 1.0
I I3 1 0.26652300 0.50087800 0.06553700 1.0
I I4 1 0.74155500 0.49189200 0.59780700 1.0
I I5 1 0.25844500 0.99189200 0.40219300 1.0
O O6 1 0.54418100 0.15778700 0.41792300 1.0
O O7 1 0.45581900 0.65778700 0.58207700 1.0
O O8 1 0.13420400 0.09768800 0.56703300 1.0
O O9 1 0.86579600 0.59768800 0.43296700 1.0
O O10 1 0.08868000 0.21874000 0.27234000 1.0
O O11 1 0.91132000 0.71874000 0.72766000 1.0
O O12 1 0.35814400 0.70681100 0.91843800 1.0
O O13 1 0.64185600 0.20681100 0.08156200 1.0
O O14 1 0.49827200 0.62420300 0.20833900 1.0
O O15 1 0.50172800 0.12420300 0.79166100 1.0
O O16 1 0.02019200 0.69191000 0.11589400 1.0
O O17 1 0.97980800 0.19191000 0.88410600 1.0
| [
[
2.1133701070079995,
4.373892624420824,
1.8087677161118152
],
[
4.7506521070079994,
1.2292800538959077,
6.801971579444807
],
[
2.6419130671919997,
1.49337439174301,
0.42008087202679784
],
[
0.004631067191999988,
4.109798286573721,
8.190658423529825
],
... | [
[
5.274564,
0,
3.22973895974893e-16
],
[
-3.4309537427852437e-16,
5.6031726783167315,
-0.7176676444433779
],
[
0,
0,
9.32840694
]
] | [
29,
29,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.826139 | 0.3676 | 0 | 4 | 4 | [
"Cu",
"I",
"O"
] |
mp-1238795 | mp-1238795 | Na(CrS2)2 | # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45726800
_cell_length_b 5.90343000
_cell_length_c 6.83725363
_cell_angle_alpha 89.90385690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na1 Cr2 S4'
_cell_volume 139.54636982
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.00000000 0.33420500 0.19352700 1
S S4 1 0.50000000 0.83356700 0.19544000 1
S S5 1 0.50000000 0.16643300 0.80456000 1
S S6 1 0.00000000 0.66579500 0.80647300 1
| # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90343000
_cell_length_b 3.45726800
_cell_length_c 6.83725363
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09614310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na1 Cr2 S4'
_cell_volume 139.54636990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.66579500 0.00000000 0.19352700 1.0
S S4 1 0.16643300 0.50000000 0.19544000 1.0
S S5 1 0.83356700 0.50000000 0.80456000 1.0
S S6 1 0.33420500 0.00000000 0.80647300 1.0
| [
[
0,
0,
3.418626815
],
[
1.7286339999999998,
2.9517108443850266,
0.004953015730832805
],
[
0,
0,
0
],
[
-1.2080853160169793e-16,
1.9729530454953954,
1.326503828497656
],
[
1.7286339999999998,
4.920897506842986,
1.3445301903746063
],
[
... | [
[
3.457268,
0,
2.1169660949972859e-16
],
[
-3.614803237584654e-16,
5.903421688770053,
0.009906031461665398
],
[
0,
0,
6.83725363
]
] | [
11,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.073978 | 0 | 0.01034 | 10 | 10 | [
"Cr",
"Na",
"S"
] |
mp-1020 | mp-1020 | TaRh3 | # generated using pymatgen
data_TaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90442700
_cell_length_b 3.90442700
_cell_length_c 3.90442700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRh3
_chemical_formula_sum 'Ta1 Rh3'
_cell_volume 59.52123340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90442700
_cell_length_b 3.90442700
_cell_length_c 3.90442700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRh3
_chemical_formula_sum 'Ta1 Rh3'
_cell_volume 59.52123340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.1953860070136257e-16,
1.9522135,
1.9522135000000003
],
[
1.9522134999999998,
1.9522135,
2.3907720140272514e-16
],
[
1.9522135,
0,
1.9522135000000003
]
] | [
[
3.904427,
0,
2.3907720140272514e-16
],
[
-2.3907720140272514e-16,
3.904427,
2.3907720140272514e-16
],
[
0,
0,
3.904427
]
] | [
73,
45,
45,
45
] | [
1,
1,
1
] | -0.594191 | 0 | 0 | 221 | 221 | [
"Ta",
"Rh"
] |
mp-1104837 | mp-1104837 | Ta2O5 | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87538300
_cell_length_b 6.22736400
_cell_length_c 7.42487400
_cell_angle_alpha 89.99897546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta4 O10'
_cell_volume 179.18760698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00223200 0.99971700 1
Ta Ta1 1 0.00000000 0.00275900 0.49932000 1
Ta Ta2 1 0.00000000 0.53418900 0.74967200 1
Ta Ta3 1 0.00000000 0.47080200 0.24968700 1
O O4 1 0.50000000 0.00857400 0.99884500 1
O O5 1 0.50000000 0.00888300 0.50091100 1
O O6 1 0.50000000 0.56989000 0.74951200 1
O O7 1 0.50000000 0.44135200 0.24948500 1
O O8 1 0.00000000 0.31876500 0.93650600 1
O O9 1 0.00000000 0.88046100 0.74956300 1
O O10 1 0.00000000 0.69515500 0.43170400 1
O O11 1 0.00000000 0.32025300 0.56131100 1
O O12 1 0.00000000 0.12795700 0.24955900 1
O O13 1 0.00000000 0.69372900 0.06620700 1
| # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87538300
_cell_length_b 6.22736400
_cell_length_c 7.42487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta4 O10'
_cell_volume 179.18760700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.00000000 0.53169350 0.25000000 1.0
Ta Ta3 1 0.00000000 0.46830650 0.75000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.50000000 0.56739450 0.25000000 1.0
O O7 1 0.50000000 0.43260550 0.75000000 1.0
O O8 1 0.00000000 0.31626950 0.43698750 1.0
O O9 1 0.00000000 0.87796550 0.25000000 1.0
O O10 1 0.00000000 0.68373050 0.93698750 1.0
O O11 1 0.00000000 0.31626950 0.06301250 1.0
O O12 1 0.00000000 0.12203450 0.75000000 1.0
O O13 1 0.00000000 0.68373050 0.56301250 1.0
| [
[
-8.510974669572912e-19,
0.01389947644577781,
7.422773009202826
],
[
-1.0520510355444294e-18,
0.017181297273253127,
3.707388392909022
],
[
-2.0369484981023675e-16,
3.326589347264159,
5.566279626055831
],
[
-1.7952436811757463e-16,
2.9318554254592675,
1.85... | [
[
3.875383,
0,
2.3729876932100336e-16
],
[
-3.8131606942530967e-16,
6.227363999004395,
0.00011135520916971924
],
[
0,
0,
7.424874
]
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.291082 | 2.0252 | 0.04449 | 51 | 51 | [
"O",
"Ta"
] |
mp-1519033 | mp-1519033 | Sr2CeSnO6 | # generated using pymatgen
data_Sr2CeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04640465
_cell_length_b 6.04640465
_cell_length_c 6.04640465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeSnO6
_chemical_formula_sum 'Sr2 Ce1 Sn1 O6'
_cell_volume 156.30635223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce2 1 0.00000000 -0.00000000 -0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74216120 0.25783880 0.25783880 1
O O5 1 0.25783880 0.74216120 0.74216120 1
O O6 1 0.74216120 0.25783880 0.74216120 1
O O7 1 0.25783880 0.74216120 0.25783880 1
O O8 1 0.74216120 0.74216120 0.25783880 1
O O9 1 0.25783880 0.25783880 0.74216120 1
| # generated using pymatgen
data_Sr2CeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55090746
_cell_length_b 8.55090746
_cell_length_c 8.55090746
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeSnO6
_chemical_formula_sum 'Sr8 Ce4 Sn4 O24'
_cell_volume 625.22540882
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25783880 0.00000000 1.0
O O17 1 0.00000000 0.74216120 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24216120 1.0
O O19 1 0.00000000 0.50000000 0.75783880 1.0
O O20 1 0.74216120 0.00000000 0.00000000 1.0
O O21 1 0.75783880 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75783880 0.50000000 1.0
O O23 1 0.00000000 0.24216120 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74216120 1.0
O O25 1 0.00000000 0.00000000 0.25783880 1.0
O O26 1 0.74216120 0.50000000 0.50000000 1.0
O O27 1 0.75783880 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25783880 0.50000000 1.0
O O29 1 0.50000000 0.74216120 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74216120 1.0
O O31 1 0.50000000 0.50000000 0.25783880 1.0
O O32 1 0.24216120 0.00000000 0.50000000 1.0
O O33 1 0.25783880 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75783880 0.00000000 1.0
O O35 1 0.50000000 0.24216120 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24216120 1.0
O O37 1 0.50000000 0.00000000 0.75783880 1.0
O O38 1 0.24216120 0.50000000 0.00000000 1.0
O O39 1 0.25783880 0.00000000 0.00000000 1.0
| [
[
5.236340028460358,
3.7026515427228777,
9.069606975000001
],
[
1.745446676153451,
1.234217180907627,
3.0232023249999997
],
[
0,
0,
0
],
[
3.4908933523069043,
2.4684343618152518,
6.04640465
],
[
2.6455344290402416,
3.6639524161720827,
4.582... | [
[
5.236340028460359,
0,
3.0232023249999997
],
[
1.7454466761534526,
4.9368687236305036,
3.0232023250000006
],
[
0,
0,
6.046404650000001
]
] | [
38,
38,
58,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058273 | 2.3267 | 0.072702 | 225 | 225 | [
"Ce",
"O",
"Sn",
"Sr"
] |
mp-28269 | mp-28269 | Cs2SbBr6 | # generated using pymatgen
data_Cs2SbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96525101
_cell_length_b 7.96525101
_cell_length_c 7.96525101
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SbBr6
_chemical_formula_sum 'Cs2 Sb1 Br6'
_cell_volume 357.34145422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1
Br Br3 1 0.25913500 0.25913500 0.74086500 1
Br Br4 1 0.74086500 0.74086500 0.25913500 1
Br Br5 1 0.74086500 0.25913500 0.74086500 1
Br Br6 1 0.25913500 0.74086500 0.25913500 1
Br Br7 1 0.74086500 0.25913500 0.25913500 1
Br Br8 1 0.25913500 0.74086500 0.74086500 1
| # generated using pymatgen
data_Cs2SbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26456601
_cell_length_b 11.26456601
_cell_length_c 11.26456601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SbBr6
_chemical_formula_sum 'Cs8 Sb4 Br24'
_cell_volume 1429.36581920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb8 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.00000000 0.00000000 1.0
Br Br12 1 0.75913500 0.50000000 0.00000000 1.0
Br Br13 1 0.74086500 0.00000000 0.00000000 1.0
Br Br14 1 0.00000000 0.50000000 0.24086500 1.0
Br Br15 1 0.00000000 0.50000000 0.75913500 1.0
Br Br16 1 0.00000000 0.25913500 0.00000000 1.0
Br Br17 1 0.00000000 0.74086500 0.00000000 1.0
Br Br18 1 0.75913500 0.00000000 0.50000000 1.0
Br Br19 1 0.74086500 0.50000000 0.50000000 1.0
Br Br20 1 0.00000000 0.00000000 0.74086500 1.0
Br Br21 1 0.00000000 0.00000000 0.25913500 1.0
Br Br22 1 0.00000000 0.75913500 0.50000000 1.0
Br Br23 1 0.00000000 0.24086500 0.50000000 1.0
Br Br24 1 0.25913500 0.50000000 0.50000000 1.0
Br Br25 1 0.24086500 0.00000000 0.50000000 1.0
Br Br26 1 0.50000000 0.50000000 0.74086500 1.0
Br Br27 1 0.50000000 0.50000000 0.25913500 1.0
Br Br28 1 0.50000000 0.25913500 0.50000000 1.0
Br Br29 1 0.50000000 0.74086500 0.50000000 1.0
Br Br30 1 0.25913500 0.00000000 0.00000000 1.0
Br Br31 1 0.24086500 0.50000000 0.00000000 1.0
Br Br32 1 0.50000000 0.00000000 0.24086500 1.0
Br Br33 1 0.50000000 0.00000000 0.75913500 1.0
Br Br34 1 0.50000000 0.75913500 0.00000000 1.0
Br Br35 1 0.50000000 0.24086500 0.00000000 1.0
| [
[
2.2993699073932197,
1.625900053974031,
3.982625505000001
],
[
6.898109722179657,
4.877700161922088,
11.947876514999997
],
[
4.5987398147864385,
3.2518001079480596,
7.965251009999999
],
[
2.383388883809368,
1.6853104419462404,
7.965251009999999
],
[
... | [
[
6.898109722179658,
0,
3.9826255049999992
],
[
2.299369907393218,
6.5036002158961175,
3.982625504999999
],
[
0,
0,
7.965251009999999
]
] | [
55,
55,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.530213 | 0 | 0 | 225 | 225 | [
"Br",
"Cs",
"Sb"
] |
mp-1211736 | mp-1211736 | K2RbPrV2O8 | # generated using pymatgen
data_K2RbPrV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17995163
_cell_length_b 6.17995163
_cell_length_c 7.91888500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbPrV2O8
_chemical_formula_sum 'K2 Rb1 Pr1 V2 O8'
_cell_volume 261.91769315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.70686800 1
K K1 1 0.66666700 0.33333300 0.29313200 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Pr Pr3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.24493700 1
V V5 1 0.66666700 0.33333300 0.75506300 1
O O6 1 0.33333300 0.66666700 0.03241200 1
O O7 1 0.66666700 0.33333300 0.96758800 1
O O8 1 0.17830400 0.82169600 0.32175000 1
O O9 1 0.82169600 0.17830400 0.67825000 1
O O10 1 0.17830400 0.35660700 0.32175000 1
O O11 1 0.82169600 0.64339300 0.67825000 1
O O12 1 0.64339300 0.82169600 0.32175000 1
O O13 1 0.35660700 0.17830400 0.67825000 1
| # generated using pymatgen
data_K2RbPrV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17995163
_cell_length_b 6.17995163
_cell_length_c 7.91888500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbPrV2O8
_chemical_formula_sum 'K2 Rb1 Pr1 V2 O8'
_cell_volume 261.91768265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70686800 1.0
K K1 1 0.66666667 0.33333333 0.29313200 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.24493700 1.0
V V5 1 0.66666667 0.33333333 0.75506300 1.0
O O6 1 0.33333333 0.66666667 0.03241200 1.0
O O7 1 0.66666667 0.33333333 0.96758800 1.0
O O8 1 0.17830400 0.82169600 0.32175000 1.0
O O9 1 0.82169600 0.17830400 0.67825000 1.0
O O10 1 0.17830400 0.35660800 0.32175000 1.0
O O11 1 0.82169600 0.64339200 0.67825000 1.0
O O12 1 0.64339200 0.82169600 0.32175000 1.0
O O13 1 0.35660800 0.17830400 0.67825000 1.0
| [
[
3.089975999484623,
1.7839983330755995,
2.321278597820001
],
[
1.2515931994890782e-15,
3.5679966661511995,
5.597606402180001
],
[
0,
0,
0
],
[
0,
0,
3.9594425
],
[
3.089975999484623,
1.7839983330755995,
5.979257064755002
],
[
1.251... | [
[
6.179951998969243,
0,
1.7506379217878818e-15
],
[
-3.0899759994846208,
5.3519949992267986,
3.7841289912824834e-16
],
[
0,
0,
7.918885
]
] | [
19,
19,
37,
59,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685164 | 3.4396 | 0 | 164 | 164 | [
"K",
"O",
"Pr",
"Rb",
"V"
] |
mp-4682 | mp-4682 | ZnSeO3 | # generated using pymatgen
data_ZnSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13579700
_cell_length_b 6.00400900
_cell_length_c 7.81048900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSeO3
_chemical_formula_sum 'Zn4 Se4 O12'
_cell_volume 240.83932921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.50000000 1
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.00000000 0.50000000 0.00000000 1
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1
Se Se4 1 0.01533400 0.97164300 0.75000000 1
Se Se5 1 0.51533400 0.52835700 0.25000000 1
Se Se6 1 0.48466600 0.47164300 0.75000000 1
Se Se7 1 0.98466600 0.02835700 0.25000000 1
O O8 1 0.86635900 0.18886300 0.42188700 1
O O9 1 0.36635900 0.31113700 0.57811300 1
O O10 1 0.63364100 0.68886300 0.07811300 1
O O11 1 0.13364100 0.81113700 0.92188700 1
O O12 1 0.13364100 0.81113700 0.57811300 1
O O13 1 0.63364100 0.68886300 0.42188700 1
O O14 1 0.36635900 0.31113700 0.92188700 1
O O15 1 0.86635900 0.18886300 0.07811300 1
O O16 1 0.31991800 0.07826200 0.25000000 1
O O17 1 0.81991800 0.42173800 0.75000000 1
O O18 1 0.18008200 0.57826200 0.25000000 1
O O19 1 0.68008200 0.92173800 0.75000000 1
| # generated using pymatgen
data_ZnSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13579700
_cell_length_b 6.00400900
_cell_length_c 7.81048900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSeO3
_chemical_formula_sum 'Zn4 Se4 O12'
_cell_volume 240.83932921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1.0
Se Se4 1 0.01533400 0.97164300 0.75000000 1.0
Se Se5 1 0.51533400 0.52835700 0.25000000 1.0
Se Se6 1 0.48466600 0.47164300 0.75000000 1.0
Se Se7 1 0.98466600 0.02835700 0.25000000 1.0
O O8 1 0.86635900 0.18886300 0.42188700 1.0
O O9 1 0.36635900 0.31113700 0.57811300 1.0
O O10 1 0.63364100 0.68886300 0.07811300 1.0
O O11 1 0.13364100 0.81113700 0.92188700 1.0
O O12 1 0.13364100 0.81113700 0.57811300 1.0
O O13 1 0.63364100 0.68886300 0.42188700 1.0
O O14 1 0.36635900 0.31113700 0.92188700 1.0
O O15 1 0.86635900 0.18886300 0.07811300 1.0
O O16 1 0.31991800 0.07826200 0.25000000 1.0
O O17 1 0.81991800 0.42173800 0.75000000 1.0
O O18 1 0.18008200 0.57826200 0.25000000 1.0
O O19 1 0.68008200 0.92173800 0.75000000 1.0
| [
[
2.5678985,
0,
3.9052445
],
[
-1.8381976009754752e-16,
3.0020045,
3.9052445
],
[
-1.8381976009754752e-16,
3.0020045,
1.8381976009754752e-16
],
[
2.5678985,
0,
1.5723843392801448e-16
],
[
0.07875231119799965,
5.833753316787,
5.85786675
],... | [
[
5.135797,
0,
3.1447686785602896e-16
],
[
-3.6763952019509505e-16,
6.004009,
3.6763952019509505e-16
],
[
0,
0,
7.810489
]
] | [
30,
30,
30,
30,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.440288 | 3.4758 | 0.062141 | 62 | 62 | [
"O",
"Se",
"Zn"
] |
mp-977578 | mp-977578 | Zr2TcPd | # generated using pymatgen
data_Zr2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70106084
_cell_length_b 4.70106084
_cell_length_c 4.70106084
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TcPd
_chemical_formula_sum 'Zr2 Tc1 Pd1'
_cell_volume 73.46366957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Zr2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64830400
_cell_length_b 6.64830400
_cell_length_c 6.64830400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TcPd
_chemical_formula_sum 'Zr8 Tc4 Pd4'
_cell_volume 293.85467796
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr3 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr6 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 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
| [
[
4.071238112176212,
2.878800076944918,
7.0515912599999995
],
[
1.3570793707254036,
0.9596000256483052,
2.3505304199999992
],
[
0,
0,
0
],
[
2.7141587414508077,
1.919200051296612,
4.701060839999999
]
] | [
[
4.0712381121762125,
0,
2.3505304199999997
],
[
1.3570793707254034,
3.838400102593224,
2.3505304199999997
],
[
0,
0,
4.70106084
]
] | [
40,
40,
43,
46
] | [
1,
1,
1
] | -0.523939 | 0 | 0 | 225 | 225 | [
"Zr",
"Tc",
"Pd"
] |
mp-1100803 | mp-1100803 | ZrPbO3 | # generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29524433
_cell_length_b 8.44422720
_cell_length_c 8.42931700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.52704893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr4 Pb4 O12'
_cell_volume 305.71855244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46836700 0.25179300 0.25334400 1
Zr Zr1 1 0.46836700 0.25179300 0.74665600 1
Zr Zr2 1 0.44974700 0.75394100 0.24670300 1
Zr Zr3 1 0.44974700 0.75394100 0.75329700 1
Pb Pb4 1 0.95605100 0.05764400 0.00000000 1
Pb Pb5 1 0.86715600 0.51371500 0.50000000 1
Pb Pb6 1 0.89382600 0.53065200 0.00000000 1
Pb Pb7 1 0.87356200 0.98227900 0.50000000 1
O O8 1 0.99583300 0.24009100 0.22724000 1
O O9 1 0.99583300 0.24009100 0.77276000 1
O O10 1 0.51450100 0.99713900 0.26996500 1
O O11 1 0.51145600 0.22626100 0.00000000 1
O O12 1 0.54021500 0.25500000 0.50000000 1
O O13 1 0.52819100 0.49787500 0.25272500 1
O O14 1 0.49447900 0.72808000 0.00000000 1
O O15 1 0.52819100 0.49787500 0.74727500 1
O O16 1 0.52325200 0.73817000 0.50000000 1
O O17 1 0.51450100 0.99713900 0.73003500 1
O O18 1 0.98136300 0.74326000 0.24999500 1
O O19 1 0.98136300 0.74326000 0.75000500 1
| # generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29524433
_cell_length_b 8.42931700
_cell_length_c 8.44422720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.52704893
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr4 Pb4 O12'
_cell_volume 305.71855284
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46836700 0.25334400 0.25179300 1.0
Zr Zr1 1 0.46836700 0.74665600 0.25179300 1.0
Zr Zr2 1 0.44974700 0.24670300 0.75394100 1.0
Zr Zr3 1 0.44974700 0.75329700 0.75394100 1.0
Pb Pb4 1 0.95605100 0.00000000 0.05764400 1.0
Pb Pb5 1 0.86715600 0.50000000 0.51371500 1.0
Pb Pb6 1 0.89382600 0.00000000 0.53065200 1.0
Pb Pb7 1 0.87356200 0.50000000 0.98227900 1.0
O O8 1 0.99583300 0.22724000 0.24009100 1.0
O O9 1 0.99583300 0.77276000 0.24009100 1.0
O O10 1 0.51450100 0.26996500 0.99713900 1.0
O O11 1 0.51145600 0.00000000 0.22626100 1.0
O O12 1 0.54021500 0.50000000 0.25500000 1.0
O O13 1 0.52819100 0.25272500 0.49787500 1.0
O O14 1 0.49447900 0.00000000 0.72808000 1.0
O O15 1 0.52819100 0.74727500 0.49787500 1.0
O O16 1 0.52325200 0.50000000 0.73817000 1.0
O O17 1 0.51450100 0.73003500 0.99713900 1.0
O O18 1 0.98136300 0.24999500 0.74326000 1.0
O O19 1 0.98136300 0.75000500 0.74326000 1.0
| [
[
2.2833970186081056,
6.293800113951999,
6.297024934624765
],
[
2.283397018608106,
2.135516886047999,
6.297024934624765
],
[
2.363371084338568,
6.349779208148999,
2.0560374532794845
],
[
2.3633710843385685,
2.0795377918509987,
2.056037453279484
],
[
... | [
[
4.295062606362107,
0,
-0.03951027495591426
],
[
-5.161468041524185e-16,
8.429317,
5.161468041524185e-16
],
[
0,
0,
8.444227200000002
]
] | [
40,
40,
40,
40,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.839739 | 2.6291 | 0.036062 | 6 | 6 | [
"O",
"Pb",
"Zr"
] |
mp-1212080 | mp-1212080 | HoTiClO3 | # generated using pymatgen
data_HoTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28588042
_cell_length_b 5.28588042
_cell_length_c 9.90364222
_cell_angle_alpha 74.34688437
_cell_angle_beta 74.34688437
_cell_angle_gamma 43.38760746
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiClO3
_chemical_formula_sum 'Ho2 Ti2 Cl2 O6'
_cell_volume 181.89222047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27868300 0.27868300 0.20601000 1
Ho Ho1 1 0.72131700 0.72131700 0.79399000 1
Ti Ti2 1 0.88152400 0.88152400 0.43035700 1
Ti Ti3 1 0.11847600 0.11847600 0.56964300 1
Cl Cl4 1 0.61503000 0.61503000 0.09426800 1
Cl Cl5 1 0.38497000 0.38497000 0.90573200 1
O O6 1 0.84832400 0.84832400 0.25296900 1
O O7 1 0.15167600 0.15167600 0.74703100 1
O O8 1 0.66716600 0.66716600 0.56439500 1
O O9 1 0.33283400 0.33283400 0.43560500 1
O O10 1 0.92127700 0.92127700 0.62495400 1
O O11 1 0.07872300 0.07872300 0.37504600 1
| # generated using pymatgen
data_HoTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82299000
_cell_length_b 3.90781200
_cell_length_c 9.90364222
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.88067340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiClO3
_chemical_formula_sum 'Ho4 Ti4 Cl4 O12'
_cell_volume 363.78444109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27868300 0.00000000 0.79399000 1.0
Ho Ho1 1 0.72131700 0.00000000 0.20601000 1.0
Ho Ho2 1 0.77868300 0.50000000 0.79399000 1.0
Ho Ho3 1 0.22131700 0.50000000 0.20601000 1.0
Ti Ti4 1 0.88152400 0.00000000 0.56964300 1.0
Ti Ti5 1 0.11847600 0.00000000 0.43035700 1.0
Ti Ti6 1 0.38152400 0.50000000 0.56964300 1.0
Ti Ti7 1 0.61847600 0.50000000 0.43035700 1.0
Cl Cl8 1 0.11503000 0.50000000 0.90573200 1.0
Cl Cl9 1 0.88497000 0.50000000 0.09426800 1.0
Cl Cl10 1 0.61503000 0.00000000 0.90573200 1.0
Cl Cl11 1 0.38497000 0.00000000 0.09426800 1.0
O O12 1 0.34832400 0.50000000 0.74703100 1.0
O O13 1 0.65167600 0.50000000 0.25296900 1.0
O O14 1 0.16716600 0.50000000 0.43560500 1.0
O O15 1 0.83283400 0.50000000 0.56439500 1.0
O O16 1 0.92127700 0.00000000 0.37504600 1.0
O O17 1 0.07872300 0.00000000 0.62495400 1.0
O O18 1 0.84832400 0.00000000 0.74703100 1.0
O O19 1 0.15167600 0.00000000 0.25296900 1.0
O O20 1 0.66716600 0.00000000 0.43560500 1.0
O O21 1 0.33283400 0.00000000 0.56439500 1.0
O O22 1 0.42127700 0.50000000 0.37504600 1.0
O O23 1 0.57872300 0.50000000 0.62495400 1.0
| [
[
1.472562404807733,
1.1362591931341048,
2.582855600441102
],
[
4.069751703463506,
3.6657016947475327,
9.474630954763256
],
[
4.757437750917953,
3.87323764236089,
6.063107273096172
],
[
0.7848763573532854,
0.9287232455207483,
5.994379282108187
],
[
... | [
[
3.8307584881276093,
0,
0.7721943064940817
],
[
1.7115556201436306,
4.8019608878816396,
1.3972404248908277
],
[
0,
0,
9.88805182381945
]
] | [
67,
67,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.541738 | 3.1425 | 0 | 12 | 12 | [
"Cl",
"Ho",
"O",
"Ti"
] |
mp-8187 | mp-8187 | K2ZnO2 | # generated using pymatgen
data_K2ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67608039
_cell_length_b 6.67608039
_cell_length_c 6.67608039
_cell_angle_alpha 131.34620600
_cell_angle_beta 125.69696422
_cell_angle_gamma 75.87102282
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnO2
_chemical_formula_sum 'K4 Zn2 O4'
_cell_volume 176.46881438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21134900 0.34769800 0.86365100 1
K K1 1 0.78865100 0.65230200 0.13634900 1
K K2 1 0.48404700 0.84769800 0.63634900 1
K K3 1 0.51595300 0.15230200 0.36365100 1
Zn Zn4 1 0.00000000 0.75000000 0.75000000 1
Zn Zn5 1 0.00000000 0.25000000 0.25000000 1
O O6 1 0.71893800 0.40454800 0.31439000 1
O O7 1 0.28106200 0.59545200 0.68561000 1
O O8 1 0.90984200 0.09545200 0.81439000 1
O O9 1 0.09015800 0.90454800 0.18561000 1
| # generated using pymatgen
data_K2ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50031800
_cell_length_b 6.09319400
_cell_length_c 10.53089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnO2
_chemical_formula_sum 'K8 Zn4 O8'
_cell_volume 352.93762861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36365100 0.84769800 1.0
K K1 1 0.00000000 0.13634900 0.65230200 1.0
K K2 1 0.00000000 0.63634900 0.84769800 1.0
K K3 1 0.50000000 0.86365100 0.65230200 1.0
K K4 1 0.00000000 0.86365100 0.34769800 1.0
K K5 1 0.50000000 0.63634900 0.15230200 1.0
K K6 1 0.50000000 0.13634900 0.34769800 1.0
K K7 1 0.00000000 0.36365100 0.15230200 1.0
Zn Zn8 1 0.75000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.25000000 0.00000000 0.00000000 1.0
Zn Zn10 1 0.25000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.75000000 0.50000000 0.50000000 1.0
O O12 1 0.50000000 0.81439000 0.90454800 1.0
O O13 1 0.00000000 0.68561000 0.59545200 1.0
O O14 1 0.50000000 0.31439000 0.59545200 1.0
O O15 1 0.00000000 0.18561000 0.90454800 1.0
O O16 1 0.00000000 0.31439000 0.40454800 1.0
O O17 1 0.50000000 0.18561000 0.09545200 1.0
O O18 1 0.00000000 0.81439000 0.09545200 1.0
O O19 1 0.50000000 0.68561000 0.40454800 1.0
| [
[
2.277919440836447,
4.159345481649641,
-1.6373561592225467
],
[
1.4769646501957316,
1.1146546548488114,
3.267024038537301
],
[
0.11474499721251356,
2.721136192426786,
0.2538142426189515
],
[
3.6401390938196663,
2.5528639440716665,
1.3758536366958045
],
... | [
[
5.01194473329597,
0,
-2.2658128965105955
],
[
-1.2570606422637907,
5.274000136498453,
-2.7805996141746503
],
[
0,
0,
6.676080390000001
]
] | [
19,
19,
19,
19,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.585832 | 1.9792 | 0 | 72 | 72 | [
"K",
"Zn",
"O"
] |
mp-1190263 | mp-1190263 | Pr2Ga2Co15 | # generated using pymatgen
data_Pr2Ga2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38199417
_cell_length_b 6.38199417
_cell_length_c 6.38199427
_cell_angle_alpha 83.02222974
_cell_angle_beta 83.02222974
_cell_angle_gamma 83.02221890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ga2Co15
_chemical_formula_sum 'Pr2 Ga2 Co15'
_cell_volume 254.59438513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64872900 0.64872900 0.64872900 1
Pr Pr1 1 0.35127100 0.35127100 0.35127100 1
Ga Ga2 1 0.89387000 0.89387000 0.89387000 1
Ga Ga3 1 0.10613000 0.10613000 0.10613000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.71415700 0.28584300 0.00000000 1
Co Co8 1 0.00000000 0.71415700 0.28584300 1
Co Co9 1 0.28584300 0.00000000 0.71415700 1
Co Co10 1 0.00000000 0.28584300 0.71415700 1
Co Co11 1 0.71415700 0.00000000 0.28584300 1
Co Co12 1 0.28584300 0.71415700 0.00000000 1
Co Co13 1 0.34788000 0.34788000 0.84932500 1
Co Co14 1 0.84932500 0.34788000 0.34788000 1
Co Co15 1 0.34788000 0.84932500 0.34788000 1
Co Co16 1 0.65212000 0.65212000 0.15067500 1
Co Co17 1 0.15067500 0.65212000 0.65212000 1
Co Co18 1 0.65212000 0.15067500 0.65212000 1
| # generated using pymatgen
data_Pr2Ga2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45952848
_cell_length_b 8.45952848
_cell_length_c 12.32387015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ga2Co15
_chemical_formula_sum 'Pr6 Ga6 Co45'
_cell_volume 763.78312583
_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 0.33333333 0.66666667 0.31539567 1.0
Pr Pr1 1 0.33333333 0.66666667 0.01793767 1.0
Pr Pr2 1 0.00000000 0.00000000 0.64872900 1.0
Pr Pr3 1 0.00000000 0.00000000 0.35127100 1.0
Pr Pr4 1 0.66666667 0.33333333 0.98206233 1.0
Pr Pr5 1 0.66666667 0.33333333 0.68460433 1.0
Ga Ga6 1 0.33333333 0.66666667 0.56053667 1.0
Ga Ga7 1 0.33333333 0.66666667 0.77279667 1.0
Ga Ga8 1 0.00000000 0.00000000 0.89387000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.10613000 1.0
Ga Ga10 1 0.66666667 0.33333333 0.22720333 1.0
Ga Ga11 1 0.66666667 0.33333333 0.43946333 1.0
Co Co12 1 0.16666667 0.33333333 0.83333333 1.0
Co Co13 1 0.33333333 0.16666667 0.16666667 1.0
Co Co14 1 0.83333333 0.16666667 0.16666667 1.0
Co Co15 1 0.38082367 0.33333333 0.33333333 1.0
Co Co16 1 0.00000000 0.71415700 0.00000000 1.0
Co Co17 1 0.28584300 0.28584300 0.00000000 1.0
Co Co18 1 0.00000000 0.28584300 0.00000000 1.0
Co Co19 1 0.71415700 0.71415700 0.00000000 1.0
Co Co20 1 0.95250967 0.33333333 0.33333333 1.0
Co Co21 1 0.16618500 0.33237000 0.18169500 1.0
Co Co22 1 0.66763000 0.83381500 0.18169500 1.0
Co Co23 1 0.16618500 0.83381500 0.18169500 1.0
Co Co24 1 0.50048167 0.00096333 0.15163833 1.0
Co Co25 1 0.99903667 0.49951833 0.15163833 1.0
Co Co26 1 0.50048167 0.49951833 0.15163833 1.0
Co Co27 1 0.83333333 0.66666667 0.16666667 1.0
Co Co28 1 0.00000000 0.50000000 0.50000000 1.0
Co Co29 1 0.50000000 0.50000000 0.50000000 1.0
Co Co30 1 0.04749033 0.66666667 0.66666667 1.0
Co Co31 1 0.66666667 0.04749033 0.33333333 1.0
Co Co32 1 0.95250967 0.61917633 0.33333333 1.0
Co Co33 1 0.66666667 0.61917633 0.33333333 1.0
Co Co34 1 0.38082367 0.04749033 0.33333333 1.0
Co Co35 1 0.61917633 0.66666667 0.66666667 1.0
Co Co36 1 0.83285167 0.66570333 0.51502833 1.0
Co Co37 1 0.33429667 0.16714833 0.51502833 1.0
Co Co38 1 0.83285167 0.16714833 0.51502833 1.0
Co Co39 1 0.16714833 0.33429667 0.48497167 1.0
Co Co40 1 0.66570333 0.83285167 0.48497167 1.0
Co Co41 1 0.16714833 0.83285167 0.48497167 1.0
Co Co42 1 0.50000000 0.00000000 0.50000000 1.0
Co Co43 1 0.66666667 0.83333333 0.83333333 1.0
Co Co44 1 0.16666667 0.83333333 0.83333333 1.0
Co Co45 1 0.71415700 0.00000000 0.00000000 1.0
Co Co46 1 0.33333333 0.38082367 0.66666667 1.0
Co Co47 1 0.61917633 0.95250967 0.66666667 1.0
Co Co48 1 0.33333333 0.95250967 0.66666667 1.0
Co Co49 1 0.04749033 0.38082367 0.66666667 1.0
Co Co50 1 0.28584300 0.00000000 0.00000000 1.0
Co Co51 1 0.49951833 0.99903667 0.84836167 1.0
Co Co52 1 0.00096333 0.50048167 0.84836167 1.0
Co Co53 1 0.49951833 0.50048167 0.84836167 1.0
Co Co54 1 0.83381500 0.66763000 0.81830500 1.0
Co Co55 1 0.33237000 0.16618500 0.81830500 1.0
Co Co56 1 0.83381500 0.16618500 0.81830500 1.0
| [
[
2.466249910904456,
2.2121111233689263,
2.7864985677342817
],
[
4.554682391803299,
4.085337636616742,
5.146119176782864
],
[
0.7451315452863744,
0.6683482368972786,
0.8418887212256037
],
[
6.275800757421382,
5.62910052308839,
7.090729023291541
],
[
... | [
[
6.3347250371253745,
0,
0.7753117372585729
],
[
0.6862072655823805,
6.297448759985668,
0.7753117372585729
],
[
0,
0,
6.38199427
]
] | [
59,
59,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.068739 | 0 | 0.0598 | 166 | 166 | [
"Co",
"Ga",
"Pr"
] |
mp-1228987 | mp-1228987 | Al2(ZnS2)3 | # generated using pymatgen
data_Al2(ZnS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26054324
_cell_length_b 7.26054324
_cell_length_c 7.26054390
_cell_angle_alpha 54.16356387
_cell_angle_beta 54.16356387
_cell_angle_gamma 54.16356060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2(ZnS2)3
_chemical_formula_sum 'Al2 Zn3 S6'
_cell_volume 233.76765665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00076700 0.00076700 0.00076700 1
Al Al1 1 0.66388200 0.66388200 0.66388200 1
Zn Zn2 1 0.81532100 0.18100500 0.50488500 1
Zn Zn3 1 0.50488500 0.81532100 0.18100500 1
Zn Zn4 1 0.18100500 0.50488500 0.81532100 1
S S5 1 0.95224500 0.29226700 0.63959200 1
S S6 1 0.63959200 0.95224500 0.29226700 1
S S7 1 0.29226700 0.63959200 0.95224500 1
S S8 1 0.78843800 0.78843800 0.78843800 1
S S9 1 0.45262300 0.45262300 0.45262300 1
S S10 1 0.12542000 0.12542000 0.12542000 1
| # generated using pymatgen
data_Al2(ZnS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61089633
_cell_length_b 6.61089633
_cell_length_c 18.52910053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2(ZnS2)3
_chemical_formula_sum 'Al6 Zn9 S18'
_cell_volume 701.30294618
_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
Al Al0 1 0.66666667 0.33333333 0.33256633 1.0
Al Al1 1 0.33333333 0.66666667 0.00278467 1.0
Al Al2 1 0.33333333 0.66666667 0.66589967 1.0
Al Al3 1 0.00000000 0.00000000 0.33611800 1.0
Al Al4 1 0.00000000 0.00000000 0.99923300 1.0
Al Al5 1 0.66666667 0.33333333 0.66945133 1.0
Zn Zn6 1 0.32885200 0.98158400 0.16626300 1.0
Zn Zn7 1 0.65273200 0.67114800 0.16626300 1.0
Zn Zn8 1 0.01841600 0.34726800 0.16626300 1.0
Zn Zn9 1 0.99551867 0.31491733 0.49959633 1.0
Zn Zn10 1 0.31939867 0.00448133 0.49959633 1.0
Zn Zn11 1 0.68508267 0.68060133 0.49959633 1.0
Zn Zn12 1 0.66218533 0.64825067 0.83292967 1.0
Zn Zn13 1 0.98606533 0.33781467 0.83292967 1.0
Zn Zn14 1 0.35174933 0.01393467 0.83292967 1.0
S S15 1 0.32177600 0.99087700 0.03863200 1.0
S S16 1 0.66910100 0.67822400 0.03863200 1.0
S S17 1 0.00912300 0.33089900 0.03863200 1.0
S S18 1 0.00000000 0.00000000 0.21156200 1.0
S S19 1 0.33333333 0.66666667 0.21404367 1.0
S S20 1 0.66666667 0.33333333 0.20791333 1.0
S S21 1 0.98844267 0.32421033 0.37196533 1.0
S S22 1 0.33576767 0.01155733 0.37196533 1.0
S S23 1 0.67578967 0.66423233 0.37196533 1.0
S S24 1 0.66666667 0.33333333 0.54489533 1.0
S S25 1 0.00000000 0.00000000 0.54737700 1.0
S S26 1 0.33333333 0.66666667 0.54124667 1.0
S S27 1 0.65510933 0.65754367 0.70529867 1.0
S S28 1 0.00243433 0.34489067 0.70529867 1.0
S S29 1 0.34245633 0.99756567 0.70529867 1.0
S S30 1 0.33333333 0.66666667 0.87822867 1.0
S S31 1 0.66666667 0.33333333 0.88071033 1.0
S S32 1 0.00000000 0.00000000 0.87458000 1.0
| [
[
0.00618173554562774,
0.0041955201260304486,
7.248454252059466
],
[
5.350642708608129,
3.631460615787935,
4.05681184946894
],
[
2.837561663364269,
4.459837893970366,
6.620111254412627
],
[
5.896431358144175,
2.7617407807443066,
7.594889464413873
],
[
... | [
[
5.886061870799442,
0,
3.009689422012
],
[
2.173567263004652,
5.470039277745043,
3.009689422011999
],
[
0,
0,
7.2605439
]
] | [
13,
13,
30,
30,
30,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.190599 | 2.7613 | 0.024001 | 146 | 146 | [
"Al",
"S",
"Zn"
] |
mp-1095061 | mp-1095061 | NbReSi | # generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88392754
_cell_length_b 6.88392754
_cell_length_c 3.33240800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999562
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSi
_chemical_formula_sum 'Nb3 Re3 Si3'
_cell_volume 136.76072690
_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
Nb Nb0 1 0.40339900 0.00000000 0.50000000 1
Nb Nb1 1 0.00000000 0.40339900 0.50000000 1
Nb Nb2 1 0.59660100 0.59660100 0.50000000 1
Re Re3 1 0.74273200 0.00000000 0.00000000 1
Re Re4 1 0.00000000 0.74273200 0.00000000 1
Re Re5 1 0.25726800 0.25726800 0.00000000 1
Si Si6 1 0.33333300 0.66666700 0.00000000 1
Si Si7 1 0.66666700 0.33333300 0.00000000 1
Si Si8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88392754
_cell_length_b 6.88392754
_cell_length_c 3.33240800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSi
_chemical_formula_sum 'Nb3 Re3 Si3'
_cell_volume 136.76072068
_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
Nb Nb0 1 0.40339900 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.40339900 0.50000000 1.0
Nb Nb2 1 0.59660100 0.59660100 0.50000000 1.0
Re Re3 1 0.74273200 0.00000000 0.00000000 1.0
Re Re4 1 0.00000000 0.74273200 0.00000000 1.0
Re Re5 1 0.25726800 0.25726800 0.00000000 1.0
Si Si6 1 0.33333333 0.66666667 0.00000000 1.0
Si Si7 1 0.66666667 0.33333333 0.00000000 1.0
Si Si8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.6662040000000014,
3.556730164272642,
2.0534787552500413
],
[
1.666204,
6.2817884607877665e-16,
2.7769694857084595
],
[
1.666204000000001,
2.4049262263010274,
5.495442613300177
],
[
5.872042035793585e-16,
1.533743416290106,
0.8855070179327029
],
[
... | [
[
3.332408,
0,
2.0405113953265166e-16
],
[
2.282461105070817e-15,
5.961656390573671,
-3.4419642257413234
],
[
0,
0,
6.88392754
]
] | [
41,
41,
41,
75,
75,
75,
14,
14,
14
] | [
1,
1,
1
] | -0.479454 | 0 | 0.009354 | 189 | 189 | [
"Nb",
"Re",
"Si"
] |
mp-1186554 | mp-1186554 | Pm3Eu | # generated using pymatgen
data_Pm3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41839070
_cell_length_b 7.41839070
_cell_length_c 5.98893600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000622
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Eu
_chemical_formula_sum 'Pm6 Eu2'
_cell_volume 285.43004164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16337800 0.32675600 0.25000000 1
Pm Pm1 1 0.67324400 0.83662200 0.25000000 1
Pm Pm2 1 0.16337800 0.83662200 0.25000000 1
Pm Pm3 1 0.83662200 0.67324400 0.75000000 1
Pm Pm4 1 0.32675600 0.16337800 0.75000000 1
Pm Pm5 1 0.83662200 0.16337800 0.75000000 1
Eu Eu6 1 0.33333300 0.66666700 0.75000000 1
Eu Eu7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Pm3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41839070
_cell_length_b 7.41839070
_cell_length_c 5.98893600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Eu
_chemical_formula_sum 'Pm6 Eu2'
_cell_volume 285.43005975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16337800 0.32675600 0.25000000 1.0
Pm Pm1 1 0.67324400 0.83662200 0.25000000 1.0
Pm Pm2 1 0.16337800 0.83662200 0.25000000 1.0
Pm Pm3 1 0.83662200 0.67324400 0.75000000 1.0
Pm Pm4 1 0.32675600 0.16337800 0.75000000 1.0
Pm Pm5 1 0.83662200 0.16337800 0.75000000 1.0
Eu Eu6 1 0.33333333 0.66666667 0.75000000 1.0
Eu Eu7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.491702000000002,
5.37489008529418,
-1.8911920128278126
],
[
4.491702000000001,
2.099248626871377,
2.2789334517380615e-7
],
[
4.491702000000002,
5.37489008529418,
1.891193179818387
],
[
1.4972339999999997,
1.0496243134356886,
5.600388060269772
],
[
... | [
[
5.988936,
0,
3.6671656513491765e-16
],
[
2.4596694732782666e-15,
6.424514398729869,
-3.70919465255804
],
[
0,
0,
7.4183907
]
] | [
61,
61,
61,
61,
61,
61,
63,
63
] | [
1,
1,
1
] | 0.07797 | 0 | 0.07797 | 194 | 194 | [
"Eu",
"Pm"
] |
mp-865211 | mp-865211 | TmInRh2 | # generated using pymatgen
data_TmInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67129165
_cell_length_b 4.67129165
_cell_length_c 4.67129165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInRh2
_chemical_formula_sum 'Tm1 In1 Rh2'
_cell_volume 72.07687526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TmInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60620401
_cell_length_b 6.60620401
_cell_length_c 6.60620401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInRh2
_chemical_formula_sum 'Tm4 In4 Rh8'
_cell_volume 288.30750174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
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
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.696971491590751,
1.9070468303706176,
4.671291649999998
],
[
0,
0,
0
],
[
1.3484857457953754,
0.9535234151853093,
2.3356458249999994
],
[
4.045457237386126,
2.8605702455559263,
7.006937474999997
]
] | [
[
4.045457237386127,
0,
2.3356458249999994
],
[
1.3484857457953745,
3.8140936607412352,
2.335645824999999
],
[
0,
0,
4.671291649999999
]
] | [
69,
49,
45,
45
] | [
1,
1,
1
] | -0.799434 | 0 | 0 | 225 | 225 | [
"Tm",
"In",
"Rh"
] |
mp-12274 | mp-12274 | LaAl4Co | # generated using pymatgen
data_LaAl4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254900
_cell_length_b 7.00477600
_cell_length_c 7.70471800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4Co
_chemical_formula_sum 'La2 Al8 Co2'
_cell_volume 219.25505344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61282100 0.75000000 1
La La1 1 0.00000000 0.38717900 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Al Al4 1 0.50000000 0.95566100 0.75000000 1
Al Al5 1 0.50000000 0.04433900 0.25000000 1
Al Al6 1 0.50000000 0.70833200 0.07119200 1
Al Al7 1 0.50000000 0.29166800 0.92880800 1
Al Al8 1 0.50000000 0.70833200 0.42880800 1
Al Al9 1 0.50000000 0.29166800 0.57119200 1
Co Co10 1 0.00000000 0.18132100 0.75000000 1
Co Co11 1 0.00000000 0.81867900 0.25000000 1
| # generated using pymatgen
data_LaAl4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254900
_cell_length_b 7.00477600
_cell_length_c 7.70471800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4Co
_chemical_formula_sum 'La2 Al8 Co2'
_cell_volume 219.25505344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61282100 0.75000000 1.0
La La1 1 0.00000000 0.38717900 0.25000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.95566100 0.75000000 1.0
Al Al5 1 0.50000000 0.04433900 0.25000000 1.0
Al Al6 1 0.50000000 0.70833200 0.07119200 1.0
Al Al7 1 0.50000000 0.29166800 0.92880800 1.0
Al Al8 1 0.50000000 0.70833200 0.42880800 1.0
Al Al9 1 0.50000000 0.29166800 0.57119200 1.0
Co Co10 1 0.00000000 0.18132100 0.75000000 1.0
Co Co11 1 0.00000000 0.81867900 0.25000000 1.0
| [
[
-2.628504634742308e-16,
4.292673833095999,
5.7785385
],
[
-1.660683618829792e-16,
2.7121021669039997,
1.9261795000000002
],
[
0,
0,
3.852359
],
[
0,
0,
0
],
[
2.0312744999999994,
6.694191236936,
5.778538500000001
],
[
2.0312745,
... | [
[
4.062549,
0,
2.48759381461464e-16
],
[
-4.2891882535721e-16,
7.004776,
4.2891882535721e-16
],
[
0,
0,
7.704718
]
] | [
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27
] | [
1,
1,
1
] | -0.519377 | 0 | 0 | 51 | 51 | [
"Al",
"Co",
"La"
] |
mp-754218 | mp-754218 | Tb2SeO2 | # generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86050000
_cell_length_b 3.87066400
_cell_length_c 12.24322300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SeO2
_chemical_formula_sum 'Tb4 Se2 O4'
_cell_volume 182.94678839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07000100 0.34319600 1
Tb Tb1 1 0.50000000 0.42999900 0.84319600 1
Tb Tb2 1 0.50000000 0.57000100 0.15680400 1
Tb Tb3 1 0.00000000 0.92999900 0.65680400 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.50000000 0.06551800 0.24947100 1
O O7 1 0.00000000 0.43448200 0.74947100 1
O O8 1 0.00000000 0.56551800 0.25052900 1
O O9 1 0.50000000 0.93448200 0.75052900 1
| # generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86050000
_cell_length_b 3.87066400
_cell_length_c 12.24322300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SeO2
_chemical_formula_sum 'Tb4 Se2 O4'
_cell_volume 182.94678839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07000100 0.34319600 1.0
Tb Tb1 1 0.50000000 0.42999900 0.84319600 1.0
Tb Tb2 1 0.50000000 0.57000100 0.15680400 1.0
Tb Tb3 1 0.00000000 0.92999900 0.65680400 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.06551800 0.24947100 1.0
O O7 1 0.00000000 0.43448200 0.74947100 1.0
O O8 1 0.00000000 0.56551800 0.25052900 1.0
O O9 1 0.50000000 0.93448200 0.75052900 1.0
| [
[
-1.6590923983426027e-17,
0.270950350664,
4.201825160708
],
[
1.93025,
1.6643816493360002,
10.323436660708
],
[
1.9302499999999998,
2.206282350664,
1.9197863392920003
],
[
-2.2041888992531853e-16,
3.599713649336,
8.041397839292001
],
[
0,
0,
... | [
[
3.8605,
0,
2.3638744840541786e-16
],
[
-2.3700981390874456e-16,
3.870664,
2.3700981390874456e-16
],
[
0,
0,
12.243223
]
] | [
65,
65,
65,
65,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.442329 | 2.1375 | 0.042557 | 58 | 58 | [
"Tb",
"Se",
"O"
] |
mp-25395 | mp-25395 | Li2MnPO4F | # generated using pymatgen
data_Li2MnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44126500
_cell_length_b 5.44815357
_cell_length_c 7.55912829
_cell_angle_alpha 107.89253990
_cell_angle_beta 107.79538260
_cell_angle_gamma 94.46916359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnPO4F
_chemical_formula_sum 'Li4 Mn2 P2 O8 F2'
_cell_volume 199.36386540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18494600 0.55049300 0.13168800 1
Li Li1 1 0.51106700 0.15422100 0.85750900 1
Li Li2 1 0.48567400 0.96315400 0.47799700 1
Li Li3 1 0.77708100 0.45269900 0.71241600 1
Mn Mn4 1 0.00904400 0.99784300 0.01567400 1
Mn Mn5 1 0.98612900 0.99555500 0.50033700 1
P P6 1 0.65967100 0.37814200 0.25932900 1
P P7 1 0.34431400 0.62550400 0.76813500 1
O O8 1 0.71424200 0.24815000 0.42103600 1
O O9 1 0.27597800 0.79650300 0.63475700 1
O O10 1 0.32602900 0.32787500 0.65519200 1
O O11 1 0.14763600 0.64673600 0.88346000 1
O O12 1 0.86546200 0.33771400 0.15312900 1
O O13 1 0.63632000 0.72877400 0.90285300 1
O O14 1 0.65656900 0.67296300 0.35647100 1
O O15 1 0.38319300 0.25246000 0.09273300 1
F F16 1 0.81025600 0.10908900 0.74447900 1
F F17 1 0.15427000 0.89375800 0.27421400 1
| # generated using pymatgen
data_Li2MnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44126500
_cell_length_b 5.44815357
_cell_length_c 7.55912829
_cell_angle_alpha 107.89253990
_cell_angle_beta 107.79538260
_cell_angle_gamma 94.46916359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnPO4F
_chemical_formula_sum 'Li4 Mn2 P2 O8 F2'
_cell_volume 199.36386552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18494600 0.55049300 0.13168800 1.0
Li Li1 1 0.51106700 0.15422100 0.85750900 1.0
Li Li2 1 0.48567400 0.96315400 0.47799700 1.0
Li Li3 1 0.77708100 0.45269900 0.71241600 1.0
Mn Mn4 1 0.00904400 0.99784300 0.01567400 1.0
Mn Mn5 1 0.98612900 0.99555500 0.50033700 1.0
P P6 1 0.65967100 0.37814200 0.25932900 1.0
P P7 1 0.34431400 0.62550400 0.76813500 1.0
O O8 1 0.71424200 0.24815000 0.42103600 1.0
O O9 1 0.27597800 0.79650300 0.63475700 1.0
O O10 1 0.32602900 0.32787500 0.65519200 1.0
O O11 1 0.14763600 0.64673600 0.88346000 1.0
O O12 1 0.86546200 0.33771400 0.15312900 1.0
O O13 1 0.63632000 0.72877400 0.90285300 1.0
O O14 1 0.65656900 0.67296300 0.35647100 1.0
O O15 1 0.38319300 0.25246000 0.09273300 1.0
F F16 1 0.81025600 0.10908900 0.74447900 1.0
F F17 1 0.15427000 0.89375800 0.27421400 1.0
| [
[
0.41698308416251617,
2.802331092518008,
-0.23355303267971675
],
[
2.4961787135899325,
0.7850750207890377,
5.373997856117298
],
[
1.5693308976647198,
4.90301675240755,
1.1934119724902146
],
[
3.5809330528980055,
2.3045024791447117,
3.3352451345953806
],... | [
[
5.18092237235498,
0,
-1.6629516444733559
],
[
-0.9831329098009385,
5.090584426174371,
-1.673851010084538
],
[
0,
0,
7.55912829
]
] | [
3,
3,
3,
3,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.706846 | 3.6757 | 0.047882 | 1 | 1 | [
"F",
"Li",
"Mn",
"O",
"P"
] |
mp-4633 | mp-4633 | Yb(SiPd)2 | # generated using pymatgen
data_Yb(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74672953
_cell_length_b 5.74672953
_cell_length_c 5.74672953
_cell_angle_alpha 136.87490747
_cell_angle_beta 136.87490747
_cell_angle_gamma 62.63057583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiPd)2
_chemical_formula_sum 'Yb1 Si2 Pd2'
_cell_volume 87.59857774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62017500 0.62017500 0.00000000 1
Si Si2 1 0.37982500 0.37982500 0.00000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Yb(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22403800
_cell_length_b 4.22403800
_cell_length_c 9.81909401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiPd)2
_chemical_formula_sum 'Yb2 Si4 Pd4'
_cell_volume 175.19715577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87982500 1.0
Si Si3 1 0.00000000 0.00000000 0.62017500 1.0
Si Si4 1 0.00000000 0.00000000 0.37982500 1.0
Si Si5 1 0.50000000 0.50000000 0.12017500 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.055855320645729,
2.4064225224908236,
-0.5442984225161789
],
[
1.2591046836203716,
1.4738089000767154,
3.1862190436571005
],
[
0.5220065819889563,
2.910173566925654,
1.3209603104046597
],
[
2.792953422277144,
0.9700578556418848,... | [
[
3.928426842421237,
0,
-1.552404454097937
],
[
-0.6134668381551374,
3.8802314225675385,
-1.552404454761141
],
[
0,
0,
5.74672953
]
] | [
70,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.810354 | 0 | 0 | 139 | 139 | [
"Yb",
"Si",
"Pd"
] |
mp-9566 | mp-9566 | Sr(MgSb)2 | # generated using pymatgen
data_Sr(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75440791
_cell_length_b 4.75440791
_cell_length_c 7.88766600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999870
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgSb)2
_chemical_formula_sum 'Sr1 Mg2 Sb2'
_cell_volume 154.40879318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.66666700 0.33333300 0.37226500 1
Mg Mg2 1 0.33333300 0.66666700 0.62773500 1
Sb Sb3 1 0.33333300 0.66666700 0.25616100 1
Sb Sb4 1 0.66666700 0.33333300 0.74383900 1
| # generated using pymatgen
data_Sr(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75440791
_cell_length_b 4.75440791
_cell_length_c 7.88766600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgSb)2
_chemical_formula_sum 'Sr1 Mg2 Sb2'
_cell_volume 154.40879138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.37226500 1.0
Mg Mg2 1 0.33333333 0.66666667 0.62773500 1.0
Sb Sb3 1 0.33333333 0.66666667 0.25616100 1.0
Sb Sb4 1 0.66666667 0.33333333 0.74383900 1.0
| [
[
0,
0,
0
],
[
-2.8210012097737057e-16,
2.7449586686967704,
4.95136401651
],
[
2.3772040017108518,
1.3724793343483852,
2.93630198349
],
[
2.3772040017108518,
1.3724793343483852,
5.867153589774
],
[
-2.8210012097737057e-16,
2.7449586686967704,
... | [
[
4.754408003421704,
0,
1.3468141739337268e-15
],
[
-2.377204001710852,
4.117438003045156,
2.9112352144111787e-16
],
[
0,
0,
7.887666
]
] | [
38,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.828189 | 0.9797 | 0 | 164 | 164 | [
"Sr",
"Mg",
"Sb"
] |
mp-1113394 | mp-1113394 | CsRb2InBr6 | # generated using pymatgen
data_CsRb2InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61519245
_cell_length_b 8.61519245
_cell_length_c 8.61519245
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2InBr6
_chemical_formula_sum 'Cs1 Rb2 In1 Br6'
_cell_volume 452.14731029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77775000 0.22225000 0.22225000 1
Br Br5 1 0.22225000 0.22225000 0.77775000 1
Br Br6 1 0.22225000 0.77775000 0.77775000 1
Br Br7 1 0.22225000 0.77775000 0.22225000 1
Br Br8 1 0.77775000 0.22225000 0.77775000 1
Br Br9 1 0.77775000 0.77775000 0.22225000 1
| # generated using pymatgen
data_CsRb2InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18372201
_cell_length_b 12.18372201
_cell_length_c 12.18372201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2InBr6
_chemical_formula_sum 'Cs4 Rb8 In4 Br24'
_cell_volume 1808.58924348
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22225000 0.00000000 1.0
Br Br17 1 0.72225000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77775000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72225000 1.0
Br Br20 1 0.00000000 0.50000000 0.27775000 1.0
Br Br21 1 0.77775000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72225000 0.50000000 1.0
Br Br23 1 0.72225000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27775000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22225000 1.0
Br Br26 1 0.00000000 0.00000000 0.77775000 1.0
Br Br27 1 0.77775000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22225000 0.50000000 1.0
Br Br29 1 0.22225000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77775000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22225000 1.0
Br Br32 1 0.50000000 0.50000000 0.77775000 1.0
Br Br33 1 0.27775000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72225000 0.00000000 1.0
Br Br35 1 0.22225000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27775000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72225000 1.0
Br Br38 1 0.50000000 0.00000000 0.27775000 1.0
Br Br39 1 0.27775000 0.50000000 0.00000000 1.0
| [
[
4.9739836801279305,
3.517137589729678,
8.61519245
],
[
2.4869918400639657,
1.7585687948648394,
4.307596225000001
],
[
7.460975520191896,
5.2757063845945185,
12.922788675000001
],
[
0,
0,
0
],
[
3.592459712972397,
5.4709075208245155,
6.222... | [
[
7.460975520191897,
0,
4.307596225000001
],
[
2.4869918400639652,
7.034275179459358,
4.307596225
],
[
0,
0,
8.61519245
]
] | [
55,
37,
37,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.67178 | 2.6802 | 0.07683 | 225 | 225 | [
"Br",
"Cs",
"In",
"Rb"
] |
mp-16372 | mp-16372 | ThGe2 | # generated using pymatgen
data_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70929275
_cell_length_b 8.70929275
_cell_length_c 4.03193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.26085957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th2 Ge4'
_cell_volume 142.34747142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.10746200 0.89253800 0.25000000 1
Th Th1 1 0.89253800 0.10746200 0.75000000 1
Ge Ge2 1 0.45108800 0.54891200 0.25000000 1
Ge Ge3 1 0.54891200 0.45108800 0.75000000 1
Ge Ge4 1 0.25122300 0.74877700 0.75000000 1
Ge Ge5 1 0.74877700 0.25122300 0.25000000 1
| # generated using pymatgen
data_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17545200
_cell_length_b 16.91072800
_cell_length_c 4.03193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th4 Ge8'
_cell_volume 284.69494282
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.39253800 0.75000000 1.0
Th Th1 1 0.00000000 0.10746200 0.25000000 1.0
Th Th2 1 0.00000000 0.89253800 0.75000000 1.0
Th Th3 1 0.50000000 0.60746200 0.25000000 1.0
Ge Ge4 1 0.50000000 0.04891200 0.75000000 1.0
Ge Ge5 1 0.00000000 0.45108800 0.25000000 1.0
Ge Ge6 1 0.50000000 0.24877700 0.25000000 1.0
Ge Ge7 1 0.00000000 0.25122300 0.75000000 1.0
Ge Ge8 1 0.00000000 0.54891200 0.75000000 1.0
Ge Ge9 1 0.50000000 0.95108800 0.25000000 1.0
Ge Ge10 1 0.00000000 0.74877700 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75122300 0.75000000 1.0
| [
[
3.0239542500000005,
3.6180922048352664,
5.944108401719994
],
[
1.00798475,
0.4356200234791209,
1.764276472896542
],
[
3.0239542500000005,
2.2251312866685065,
0.3025675102835114
],
[
1.0079847500000003,
1.8285809416458803,
7.405817364333024
],
[
1... | [
[
4.031939,
0,
2.46885059535369e-16
],
[
6.518866449623514e-16,
4.053712228314387,
-1.0009078753834644
],
[
0,
0,
8.70929275
]
] | [
90,
90,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.605575 | 0 | 0.03253 | 63 | 63 | [
"Ge",
"Th"
] |
mp-1178355 | mp-1178355 | Er2TeO2 | # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79165508
_cell_length_b 6.79165508
_cell_length_c 6.79165508
_cell_angle_alpha 146.61625043
_cell_angle_beta 146.61625043
_cell_angle_gamma 47.93232409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO2
_chemical_formula_sum 'Er2 Te1 O2'
_cell_volume 94.46580969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66356000 0.66356000 0.00000000 1
Er Er1 1 0.33644000 0.33644000 0.00000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90146200
_cell_length_b 3.90146200
_cell_length_c 12.41223201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO2
_chemical_formula_sum 'Er4 Te2 O4'
_cell_volume 188.93161967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.83644000 1.0
Er Er1 1 0.00000000 0.00000000 0.66356000 1.0
Er Er2 1 0.00000000 0.00000000 0.33644000 1.0
Er Er3 1 0.50000000 0.50000000 0.16356000 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.75000000 1.0
O O7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.25000000 1.0
O O9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
2.256797591503446,
2.4697235462963,
0.7345205801679769
],
[
1.1442476666547399,
1.2522059646692492,
3.8159420988409702
],
[
0,
0,
0
],
[
0.682250433899947,
2.791447133224162,
2.275231339602949
],
[
2.718794824258238,
0.9304823777413873,
2... | [
[
3.7370670194373843,
0,
-1.120596200692478
],
[
-0.3360217612791986,
3.7219295109655497,
-1.1205962002985757
],
[
0,
0,
6.79165508
]
] | [
68,
68,
52,
8,
8
] | [
1,
1,
1
] | -3.336859 | 0.9492 | 0 | 139 | 139 | [
"Er",
"O",
"Te"
] |
mp-1222037 | mp-1222037 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04329174
_cell_length_b 7.04329174
_cell_length_c 7.04329174
_cell_angle_alpha 152.42026642
_cell_angle_beta 152.42026642
_cell_angle_gamma 39.39988948
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg1 In2'
_cell_volume 74.75958181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.33933400 0.33933400 0.00000000 1
In In2 1 0.66066600 0.66066600 0.00000000 1
| # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35770200
_cell_length_b 3.35770200
_cell_length_c 13.26210800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 149.51916374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.00000000 0.00000000 0.66066600 1.0
In In3 1 0.50000000 0.50000000 0.83933400 1.0
In In4 1 0.50000000 0.50000000 0.16066600 1.0
In In5 1 0.00000000 0.00000000 0.33933400 1.0
| [
[
0,
0,
0
],
[
1.0398846242124733,
1.1045319166614986,
4.236886440385453
],
[
2.024602353845939,
2.1504673367628517,
1.205710178533643
]
] | [
[
3.2609211137520195,
0,
-0.8003475603358713
],
[
-0.1964341356936069,
3.2549992534243497,
-0.8003475607450329
],
[
0,
0,
7.04329174
]
] | [
12,
49,
49
] | [
1,
1,
1
] | -0.044193 | 0 | 0.019014 | 139 | 139 | [
"In",
"Mg"
] |
mp-1219174 | mp-1219174 | Sm(ZnGa)2 | # generated using pymatgen
data_Sm(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15645527
_cell_length_b 6.15645527
_cell_length_c 6.15645527
_cell_angle_alpha 140.27795349
_cell_angle_beta 140.27795349
_cell_angle_gamma 57.43150820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(ZnGa)2
_chemical_formula_sum 'Sm1 Zn2 Ga2'
_cell_volume 94.48255927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.61385900 0.61385900 0.00000000 1
Ga Ga4 1 0.38614100 0.38614100 0.00000000 1
| # generated using pymatgen
data_Sm(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18318600
_cell_length_b 4.18318600
_cell_length_c 10.79859601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(ZnGa)2
_chemical_formula_sum 'Sm2 Zn4 Ga4'
_cell_volume 188.96511884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.88614100 1.0
Ga Ga7 1 0.00000000 0.00000000 0.61385900 1.0
Ga Ga8 1 0.00000000 0.00000000 0.38614100 1.0
Ga Ga9 1 0.50000000 0.50000000 0.11385900 1.0
| [
[
0,
0,
0
],
[
2.82243284688884,
0.9751826546655611,
1.6570327780940157
],
[
0.5985628590183382,
2.9255479639966837,
1.6570327783345644
],
[
2.1000090030324747,
2.3944985968413866,
-0.34289082600937903
],
[
1.3209867028747038,
1.506232021820857... | [
[
3.934367840824091,
0,
-1.4211948570262591
],
[
-0.5133721349169128,
3.900730618662245,
-1.4211948565451613
],
[
0,
0,
6.156455270000001
]
] | [
62,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.485759 | 0 | 0 | 139 | 139 | [
"Ga",
"Sm",
"Zn"
] |
mp-1094640 | mp-1094640 | MgGa2 | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60221129
_cell_length_b 5.60221129
_cell_length_c 7.10415043
_cell_angle_alpha 72.85676146
_cell_angle_beta 72.85676146
_cell_angle_gamma 33.30612565
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 116.49263476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52679400 0.52679400 0.20744700 1
Mg Mg1 1 0.47320600 0.47320600 0.79255300 1
Ga Ga2 1 0.80720000 0.80720000 0.14135900 1
Ga Ga3 1 0.14569400 0.14569400 0.46713000 1
Ga Ga4 1 0.85430600 0.85430600 0.53287000 1
Ga Ga5 1 0.19280000 0.19280000 0.85864100 1
| # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73448200
_cell_length_b 3.21091600
_cell_length_c 7.10415043
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.91861586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg4 Ga8'
_cell_volume 232.98526939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52679400 0.00000000 0.79255300 1.0
Mg Mg1 1 0.97320600 0.50000000 0.20744700 1.0
Mg Mg2 1 0.02679400 0.50000000 0.79255300 1.0
Mg Mg3 1 0.47320600 0.00000000 0.20744700 1.0
Ga Ga4 1 0.80720000 0.00000000 0.85864100 1.0
Ga Ga5 1 0.64569400 0.50000000 0.53287000 1.0
Ga Ga6 1 0.85430600 0.00000000 0.46713000 1.0
Ga Ga7 1 0.69280000 0.50000000 0.14135900 1.0
Ga Ga8 1 0.30720000 0.50000000 0.85864100 1.0
Ga Ga9 1 0.14569400 0.00000000 0.53287000 1.0
Ga Ga10 1 0.35430600 0.50000000 0.46713000 1.0
Ga Ga11 1 0.19280000 0.00000000 0.14135900 1.0
| [
[
1.162734356029029e-16,
4.833231672866096,
-0.0890909633954153
],
[
1.6054579997255896,
0.27366857022686547,
5.541924992454149
],
[
4.908313713256002e-16,
1.9692207337366467,
0.36748799643141816
],
[
1.6054579997255896,
3.6188107950585895,
2.1484191728621... | [
[
3.210915999451179,
0,
1.9661190005294554e-16
],
[
-1.6054579997255893,
5.106900243092961,
-1.6513164009412662
],
[
0,
0,
7.10415043
]
] | [
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.070813 | 0 | 0.058825 | 12 | 12 | [
"Ga",
"Mg"
] |
mp-11752 | mp-11752 | Lu7(NiTe)2 | # generated using pymatgen
data_Lu7(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14560189
_cell_length_b 9.14560189
_cell_length_c 9.14560189
_cell_angle_alpha 156.06615186
_cell_angle_beta 118.05422624
_cell_angle_gamma 67.39837843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu7(NiTe)2
_chemical_formula_sum 'Lu7 Ni2 Te2'
_cell_volume 271.64092179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30836600 0.68545300 0.62291300 1
Lu Lu1 1 0.93746100 0.31454700 0.62291300 1
Lu Lu2 1 0.99936000 0.00000000 0.99936000 1
Lu Lu3 1 0.55302600 0.13510800 0.41791800 1
Lu Lu4 1 0.28281000 0.86489200 0.41791800 1
Lu Lu5 1 0.62617000 0.35353300 0.27263700 1
Lu Lu6 1 0.91910300 0.64646700 0.27263700 1
Ni Ni7 1 0.16570300 0.23637500 0.92932800 1
Ni Ni8 1 0.69295300 0.76362500 0.92932800 1
Te Te9 1 0.66066700 0.00000000 0.66066700 1
Te Te10 1 0.26618000 0.50000000 0.76618000 1
| # generated using pymatgen
data_Lu7(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79262600
_cell_length_b 9.41324600
_cell_length_c 15.21758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu7(NiTe)2
_chemical_formula_sum 'Lu14 Ni4 Te4'
_cell_volume 543.28184311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.12291300 0.81454700 1.0
Lu Lu1 1 0.50000000 0.12291300 0.18545300 1.0
Lu Lu2 1 0.50000000 0.49936000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.91791800 0.36489200 1.0
Lu Lu4 1 0.50000000 0.91791800 0.63510800 1.0
Lu Lu5 1 0.00000000 0.27263700 0.64646700 1.0
Lu Lu6 1 0.00000000 0.27263700 0.35353300 1.0
Lu Lu7 1 0.00000000 0.62291300 0.31454700 1.0
Lu Lu8 1 0.00000000 0.62291300 0.68545300 1.0
Lu Lu9 1 0.00000000 0.99936000 0.00000000 1.0
Lu Lu10 1 0.00000000 0.41791800 0.86489200 1.0
Lu Lu11 1 0.00000000 0.41791800 0.13510800 1.0
Lu Lu12 1 0.50000000 0.77263700 0.14646700 1.0
Lu Lu13 1 0.50000000 0.77263700 0.85353300 1.0
Ni Ni14 1 0.00000000 0.92932800 0.76362500 1.0
Ni Ni15 1 0.00000000 0.92932800 0.23637500 1.0
Ni Ni16 1 0.50000000 0.42932800 0.26362500 1.0
Ni Ni17 1 0.50000000 0.42932800 0.73637500 1.0
Te Te18 1 0.50000000 0.16066700 0.50000000 1.0
Te Te19 1 0.00000000 0.76618000 0.50000000 1.0
Te Te20 1 0.00000000 0.66066700 0.00000000 1.0
Te Te21 1 0.50000000 0.26618000 0.00000000 1.0
| [
[
3.505733023425074,
7.504780978600015,
10.896683289109406
],
[
1.483660304340499,
2.468605904515363,
2.1456704121220804
],
[
1.026121086066543,
8.000317793584484,
4.304340954774676
],
[
0.7916612037586298,
2.2640188472658784,
5.41052762541518
],
[
... | [
[
3.710202609707999,
0,
0.7863895746853274
],
[
1.0267782241299863,
8.005441276001125,
4.301240563526009
],
[
0,
0,
9.145601889568084
]
] | [
71,
71,
71,
71,
71,
71,
71,
28,
28,
52,
52
] | [
1,
1,
1
] | -0.743997 | 0 | 0 | 44 | 44 | [
"Lu",
"Ni",
"Te"
] |
mp-757078 | mp-757078 | V2FeO6 | # generated using pymatgen
data_V2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88762178
_cell_length_b 6.88545585
_cell_length_c 5.91684030
_cell_angle_alpha 74.96498993
_cell_angle_beta 105.04936235
_cell_angle_gamma 95.16560293
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeO6
_chemical_formula_sum 'V4 Fe2 O12'
_cell_volume 261.62505545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.20870900 0.61343700 0.75761900 1
V V1 1 0.38656900 0.79131700 0.25763900 1
V V2 1 0.61341500 0.20865500 0.74240200 1
V V3 1 0.79130700 0.38659200 0.24240000 1
Fe Fe4 1 0.08734900 0.08725000 0.75007500 1
Fe Fe5 1 0.91264400 0.91269000 0.24994400 1
O O6 1 0.03983500 0.80498900 0.64392100 1
O O7 1 0.09529700 0.38539100 0.77696000 1
O O8 1 0.19511400 0.96021700 0.14388500 1
O O9 1 0.36859200 0.64777800 0.55318100 1
O O10 1 0.38547900 0.09528700 0.72288100 1
O O11 1 0.35220200 0.63137200 0.05311400 1
O O12 1 0.64778500 0.36866400 0.94683800 1
O O13 1 0.61453100 0.90467600 0.27708700 1
O O14 1 0.63136800 0.35223300 0.44679800 1
O O15 1 0.80490100 0.03977000 0.85616500 1
O O16 1 0.90471900 0.61461000 0.22301400 1
O O17 1 0.96018400 0.19507100 0.35607800 1
| # generated using pymatgen
data_V2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16801463
_cell_length_b 9.29027183
_cell_length_c 5.91684030
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.58193231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeO6
_chemical_formula_sum 'V8 Fe4 O24'
_cell_volume 523.25014190
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.20241350 0.58897650 0.24245600 1.0
V V1 1 0.20241350 0.41102350 0.74245600 1.0
V V2 1 0.79758650 0.58897650 0.25754400 1.0
V V3 1 0.79758650 0.41102350 0.75754400 1.0
V V4 1 0.70241350 0.08897650 0.24245600 1.0
V V5 1 0.70241350 0.91102350 0.74245600 1.0
V V6 1 0.29758650 0.08897650 0.25754400 1.0
V V7 1 0.29758650 0.91102350 0.75754400 1.0
Fe Fe8 1 0.00000000 0.91275000 0.25000000 1.0
Fe Fe9 1 0.00000000 0.08725000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.41275000 0.25000000 1.0
Fe Fe11 1 0.50000000 0.58725000 0.75000000 1.0
O O12 1 0.38262650 0.57763750 0.35615400 1.0
O O13 1 0.14509650 0.75970550 0.22311500 1.0
O O14 1 0.38262650 0.42236250 0.85615400 1.0
O O15 1 0.13964250 0.49186450 0.44689400 1.0
O O16 1 0.85490350 0.75970550 0.27688500 1.0
O O17 1 0.13964250 0.50813550 0.94689400 1.0
O O18 1 0.86035750 0.49186450 0.05310600 1.0
O O19 1 0.14509650 0.24029450 0.72311500 1.0
O O20 1 0.86035750 0.50813550 0.55310600 1.0
O O21 1 0.61737350 0.57763750 0.14384600 1.0
O O22 1 0.85490350 0.24029450 0.77688500 1.0
O O23 1 0.61737350 0.42236250 0.64384600 1.0
O O24 1 0.88262650 0.07763750 0.35615400 1.0
O O25 1 0.64509650 0.25970550 0.22311500 1.0
O O26 1 0.88262650 0.92236250 0.85615400 1.0
O O27 1 0.63964250 0.99186450 0.44689400 1.0
O O28 1 0.35490350 0.25970550 0.27688500 1.0
O O29 1 0.63964250 0.00813550 0.94689400 1.0
O O30 1 0.36035750 0.99186450 0.05310600 1.0
O O31 1 0.64509650 0.74029450 0.72311500 1.0
O O32 1 0.36035750 0.00813550 0.55310600 1.0
O O33 1 0.11737350 0.07763750 0.14384600 1.0
O O34 1 0.35490350 0.74029450 0.77688500 1.0
O O35 1 0.11737350 0.92236250 0.64384600 1.0
| [
[
5.36132078593309,
4.0779961651453345,
6.9943419378390255
],
[
2.8038364511864824,
5.2605038356250295,
5.111456254896285
],
[
4.593162743638896,
1.3870931975710623,
3.932565518663318
],
[
2.0356486284953195,
2.5699797916915106,
2.0494609689142185
],
[... | [
[
5.713907387190156,
0,
1.5363142602728919
],
[
1.6829046587627936,
6.647783171124883,
0.6199299004907725
],
[
0,
0,
6.88762178
]
] | [
23,
23,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.196294 | 1.6835 | 0.019586 | 15 | 15 | [
"Fe",
"O",
"V"
] |
mp-1229065 | mp-1229065 | AlCuSeS | # generated using pymatgen
data_AlCuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48828600
_cell_length_b 5.47383600
_cell_length_c 6.67511559
_cell_angle_alpha 65.79403015
_cell_angle_beta 65.72601808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuSeS
_chemical_formula_sum 'Al2 Cu2 Se2 S2'
_cell_volume 163.26958567
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24407900 0.74407900 0.51184100 1
Al Al1 1 0.50592100 0.50592100 0.98815900 1
Cu Cu2 1 0.73780200 0.23780200 0.52439700 1
Cu Cu3 1 0.01219800 0.01219800 0.97560300 1
Se Se4 1 0.12402400 0.12500000 0.25000000 1
Se Se5 1 0.62597600 0.62500000 0.25000000 1
S S6 1 0.37500000 0.86480700 0.75000000 1
S S7 1 0.87500000 0.38519300 0.75000000 1
| # generated using pymatgen
data_AlCuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47383600
_cell_length_b 5.48828600
_cell_length_c 10.86943001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuSeS
_chemical_formula_sum 'Al4 Cu4 Se4 S4'
_cell_volume 326.53917157
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.13092000 1.0
Al Al1 1 0.50000000 0.75000000 0.36908000 1.0
Al Al2 1 0.00000000 0.75000000 0.63092000 1.0
Al Al3 1 0.00000000 0.25000000 0.86908000 1.0
Cu Cu4 1 0.00000000 0.75000000 0.13719800 1.0
Cu Cu5 1 0.00000000 0.25000000 0.36280200 1.0
Cu Cu6 1 0.50000000 0.25000000 0.63719800 1.0
Cu Cu7 1 0.50000000 0.75000000 0.86280200 1.0
Se Se8 1 0.25000000 0.99902450 0.00000000 1.0
Se Se9 1 0.75000000 0.50097550 0.00000000 1.0
Se Se10 1 0.75000000 0.49902450 0.50000000 1.0
Se Se11 1 0.25000000 0.00097550 0.50000000 1.0
S S12 1 0.26019250 0.50000000 0.25000000 1.0
S S13 1 0.73980750 0.00000000 0.25000000 1.0
S S14 1 0.76019250 0.00000000 0.75000000 1.0
S S15 1 0.23980750 0.50000000 0.75000000 1.0
| [
[
0.5109842578918345,
3.703389873988937,
1.1366814428928143
],
[
1.9655928048614861,
2.4205798827530653,
4.372417158169287
],
[
3.53938480833124,
1.2845540978225916,
1.198171969038303
],
[
3.929754362045051,
4.8394156589194095,
2.066554970194303
],
[
... | [
[
4.99256210762297,
0,
-2.2443716618294967
],
[
-1.0142756143711267,
4.899175805393601,
-2.2562368279358505
],
[
0,
0,
6.675115588236024
]
] | [
13,
13,
29,
29,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.951286 | 1.2404 | 0.009697 | 24 | 24 | [
"Al",
"Cu",
"S",
"Se"
] |
mp-2420 | mp-2420 | PW | # generated using pymatgen
data_PW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26629300
_cell_length_b 5.75772700
_cell_length_c 6.26923000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PW
_chemical_formula_sum 'P4 W4'
_cell_volume 117.90179375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.75000000 0.81647500 0.56552200 1
P P1 1 0.25000000 0.18352500 0.43447800 1
P P2 1 0.75000000 0.31647500 0.93447800 1
P P3 1 0.25000000 0.68352500 0.06552200 1
W W4 1 0.75000000 0.48625000 0.31177700 1
W W5 1 0.75000000 0.98625000 0.18822300 1
W W6 1 0.25000000 0.01375000 0.81177700 1
W W7 1 0.25000000 0.51375000 0.68822300 1
| # generated using pymatgen
data_PW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26629300
_cell_length_b 5.75772700
_cell_length_c 6.26923000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PW
_chemical_formula_sum 'P4 W4'
_cell_volume 117.90179375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.75000000 0.81647500 0.43447800 1.0
P P1 1 0.25000000 0.18352500 0.56552200 1.0
P P2 1 0.75000000 0.31647500 0.06552200 1.0
P P3 1 0.25000000 0.68352500 0.93447800 1.0
W W4 1 0.75000000 0.48625000 0.68822300 1.0
W W5 1 0.75000000 0.98625000 0.81177700 1.0
W W6 1 0.25000000 0.01375000 0.18822300 1.0
W W7 1 0.25000000 0.51375000 0.31177700 1.0
| [
[
2.4497197499999994,
4.701040152325,
3.5453874880600003
],
[
0.8165732499999999,
1.056686847675,
2.72384251194
],
[
2.44971975,
1.822176652325,
5.858457511940001
],
[
0.8165732499999998,
3.9355503476750004,
0.4107724880600003
],
[
2.44971975,
... | [
[
3.266293,
0,
2.000027633763703e-16
],
[
-3.5255909704571465e-16,
5.757727,
3.5255909704571465e-16
],
[
0,
0,
6.26923
]
] | [
15,
15,
15,
15,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.369003 | 0 | 0 | 62 | 62 | [
"P",
"W"
] |
mvc-11739 | mvc-11739 | Ca(TiS2)4 | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13213633
_cell_length_b 7.13213633
_cell_length_c 7.13213672
_cell_angle_alpha 61.18167687
_cell_angle_beta 61.18167687
_cell_angle_gamma 61.18167465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca1 Ti4 S8'
_cell_volume 263.35314265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1
S S5 1 0.73797300 0.27312900 0.73797300 1
S S6 1 0.73797300 0.73797300 0.27312900 1
S S7 1 0.27312900 0.73797300 0.73797300 1
S S8 1 0.74261800 0.74261800 0.74261800 1
S S9 1 0.25738200 0.25738200 0.25738200 1
S S10 1 0.26202700 0.26202700 0.72687100 1
S S11 1 0.72687100 0.26202700 0.26202700 1
S S12 1 0.26202700 0.72687100 0.26202700 1
| # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25914221
_cell_length_b 7.25914221
_cell_length_c 17.31244911
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca3 Ti12 S24'
_cell_volume 790.05941155
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti3 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti4 1 0.16666667 0.33333333 0.33333333 1.0
Ti Ti5 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 1.00000000 1.00000000 0.50000000 1.0
Ti Ti8 1 0.83333333 0.66666667 0.66666667 1.0
Ti Ti9 1 0.16666667 0.83333333 0.33333333 1.0
Ti Ti10 1 0.66666667 0.83333333 0.33333333 1.0
Ti Ti11 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti12 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti13 1 0.83333333 0.16666667 0.66666667 1.0
Ti Ti14 1 0.33333333 0.16666667 0.66666667 1.0
S S15 1 0.48828133 0.51171867 0.24969167 1.0
S S16 1 0.48828133 0.97656267 0.24969167 1.0
S S17 1 0.02343733 0.51171867 0.24969167 1.0
S S18 1 0.33333333 0.66666667 0.40928467 1.0
S S19 1 0.33333333 0.66666667 0.92404867 1.0
S S20 1 0.17838533 0.35677067 0.08364167 1.0
S S21 1 0.64322933 0.82161467 0.08364167 1.0
S S22 1 0.17838533 0.82161467 0.08364167 1.0
S S23 1 0.15494800 0.84505200 0.58302500 1.0
S S24 1 0.15494800 0.30989600 0.58302500 1.0
S S25 1 0.69010400 0.84505200 0.58302500 1.0
S S26 1 0.00000000 0.00000000 0.74261800 1.0
S S27 1 0.00000000 0.00000000 0.25738200 1.0
S S28 1 0.84505200 0.69010400 0.41697500 1.0
S S29 1 0.30989600 0.15494800 0.41697500 1.0
S S30 1 0.84505200 0.15494800 0.41697500 1.0
S S31 1 0.82161467 0.17838533 0.91635833 1.0
S S32 1 0.82161467 0.64322933 0.91635833 1.0
S S33 1 0.35677067 0.17838533 0.91635833 1.0
S S34 1 0.66666667 0.33333333 0.07595133 1.0
S S35 1 0.66666667 0.33333333 0.59071533 1.0
S S36 1 0.51171867 0.02343733 0.75030833 1.0
S S37 1 0.97656267 0.48828133 0.75030833 1.0
S S38 1 0.51171867 0.48828133 0.75030833 1.0
| [
[
0,
0,
0
],
[
4.140642458676341,
2.954537276581864,
7.003999789261741
],
[
4.140642458676341,
2.954537276581864,
3.4379314292617402
],
[
1.0162226678431612,
2.954537276581864,
5.28503407463087
],
[
5.156865126519502,
5.909074553163728,
8.7... | [
[
6.248839581666359,
0,
3.4379314292617402
],
[
2.0324453356863224,
5.909074553163728,
3.4379314292617402
],
[
0,
0,
7.13213672
]
] | [
20,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.726445 | 0 | 0.064685 | 166 | 166 | [
"Ca",
"S",
"Ti"
] |
mp-1112969 | mp-1112969 | Cs3InI6 | # generated using pymatgen
data_Cs3InI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28862822
_cell_length_b 9.28862822
_cell_length_c 9.28862822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InI6
_chemical_formula_sum 'Cs3 In1 I6'
_cell_volume 566.68242422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77578700 0.22421300 0.22421300 1
I I5 1 0.22421300 0.22421300 0.77578700 1
I I6 1 0.22421300 0.77578700 0.77578700 1
I I7 1 0.22421300 0.77578700 0.22421300 1
I I8 1 0.77578700 0.22421300 0.77578700 1
I I9 1 0.77578700 0.77578700 0.22421300 1
| # generated using pymatgen
data_Cs3InI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.13610400
_cell_length_b 13.13610400
_cell_length_c 13.13610400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InI6
_chemical_formula_sum 'Cs12 In4 I24'
_cell_volume 2266.72969925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22421300 0.00000000 1.0
I I17 1 0.72421300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77578700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72421300 1.0
I I20 1 0.00000000 0.50000000 0.27578700 1.0
I I21 1 0.77578700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72421300 0.50000000 1.0
I I23 1 0.72421300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27578700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22421300 1.0
I I26 1 0.00000000 0.00000000 0.77578700 1.0
I I27 1 0.77578700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22421300 0.50000000 1.0
I I29 1 0.22421300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77578700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22421300 1.0
I I32 1 0.50000000 0.50000000 0.77578700 1.0
I I33 1 0.27578700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72421300 0.00000000 1.0
I I35 1 0.22421300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27578700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72421300 1.0
I I38 1 0.50000000 0.00000000 0.27578700 1.0
I I39 1 0.27578700 0.50000000 0.00000000 1.0
| [
[
2.681396001609677,
1.8960332957846957,
4.64431411
],
[
8.044188004829032,
5.688099887354093,
13.93294233
],
[
5.362792003219354,
3.792066591569396,
9.28862822
],
[
0,
0,
0
],
[
3.883803685027499,
5.883671929747693,
6.726945309090862
],
... | [
[
8.044188004829033,
0,
4.64431411
],
[
2.6813960016096776,
7.58413318313879,
4.644314110000001
],
[
0,
0,
9.28862822
]
] | [
55,
55,
55,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.313097 | 1.6089 | 0.078241 | 225 | 225 | [
"Cs",
"I",
"In"
] |
mp-22586 | mp-22586 | EuCrO4 | # generated using pymatgen
data_EuCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16785747
_cell_length_b 6.16785747
_cell_length_c 6.16785747
_cell_angle_alpha 105.83789199
_cell_angle_beta 105.83789199
_cell_angle_gamma 117.01134511
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCrO4
_chemical_formula_sum 'Eu2 Cr2 O8'
_cell_volume 178.25108343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.25000000 0.75000000 0.50000000 1
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.33736000 0.51567400 0.17831400 1
O O5 1 0.40904700 0.08736000 0.32168600 1
O O6 1 0.76567400 0.08736000 0.67831400 1
O O7 1 0.33736000 0.15904700 0.82168600 1
O O8 1 0.84095300 0.66264000 0.17831400 1
O O9 1 0.91264000 0.23432600 0.32168600 1
O O10 1 0.91264000 0.59095300 0.67831400 1
O O11 1 0.48432600 0.66264000 0.82168600 1
| # generated using pymatgen
data_EuCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43774799
_cell_length_b 7.43774799
_cell_length_c 6.44435199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCrO4
_chemical_formula_sum 'Eu4 Cr4 O16'
_cell_volume 356.50216601
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.67831400 0.00000000 0.91264000 1.0
O O9 1 0.50000000 0.32168600 0.16264000 1.0
O O10 1 0.50000000 0.67831400 0.16264000 1.0
O O11 1 0.82168600 0.50000000 0.41264000 1.0
O O12 1 0.50000000 0.17831400 0.58736000 1.0
O O13 1 0.32168600 0.50000000 0.83736000 1.0
O O14 1 0.67831400 0.50000000 0.83736000 1.0
O O15 1 0.00000000 0.32168600 0.08736000 1.0
O O16 1 0.17831400 0.50000000 0.41264000 1.0
O O17 1 0.00000000 0.82168600 0.66264000 1.0
O O18 1 0.00000000 0.17831400 0.66264000 1.0
O O19 1 0.32168600 0.00000000 0.91264000 1.0
O O20 1 0.00000000 0.67831400 0.08736000 1.0
O O21 1 0.82168600 0.00000000 0.33736000 1.0
O O22 1 0.17831400 0.00000000 0.33736000 1.0
O O23 1 0.50000000 0.82168600 0.58736000 1.0
| [
[
0,
0,
0
],
[
3.602957159191151,
1.2176190383147847,
1.4006184107818687
],
[
-1.0585515154266076,
3.652857114944354,
1.4006184108289
],
[
1.2722028218822716,
2.4352380766295694,
4.484547145805385
],
[
1.0816642719594611,
4.095846402987886,
... | [
[
5.93371149650003,
0,
-1.6833103242416476
],
[
-3.389305852735487,
4.870476153259139,
-1.683310324147585
],
[
0,
0,
6.167857470000001
]
] | [
63,
63,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.502973 | 0 | 0 | 141 | 141 | [
"Cr",
"Eu",
"O"
] |
mp-1217463 | mp-1217463 | Th2(InSn)3 | # generated using pymatgen
data_Th2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74389400
_cell_length_b 4.83909200
_cell_length_c 9.34165600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2(InSn)3
_chemical_formula_sum 'Th2 In3 Sn3'
_cell_volume 214.44835834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.24497700 1
Th Th1 1 0.00000000 0.00000000 0.75502300 1
In In2 1 0.50000000 0.50000000 0.25130400 1
In In3 1 0.50000000 0.50000000 0.74869600 1
In In4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Th2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74389400
_cell_length_b 4.83909200
_cell_length_c 9.34165600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2(InSn)3
_chemical_formula_sum 'Th2 In3 Sn3'
_cell_volume 214.44835834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.24497700 1.0
Th Th1 1 0.00000000 0.00000000 0.75502300 1.0
In In2 1 0.50000000 0.50000000 0.25130400 1.0
In In3 1 0.50000000 0.50000000 0.74869600 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
2.288490861912
],
[
0,
0,
7.0531651380880005
],
[
2.371947,
2.419546,
2.347595519424001
],
[
2.371947,
2.419546,
6.9940604805760005
],
[
-1.4815446321448908e-16,
2.419546,
4.670828
],
[
-1.4815446321448908e-16,
2.419546,... | [
[
4.743894,
0,
2.9047973012971673e-16
],
[
-2.9630892642897817e-16,
4.839092,
2.9630892642897817e-16
],
[
0,
0,
9.341656
]
] | [
90,
90,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.399902 | 0 | 0 | 47 | 47 | [
"In",
"Sn",
"Th"
] |
mp-1226896 | mp-1226896 | Ce2Ge2IrRh | # generated using pymatgen
data_Ce2Ge2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42083700
_cell_length_b 7.06945200
_cell_length_c 7.60708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge2IrRh
_chemical_formula_sum 'Ce4 Ge4 Ir2 Rh2'
_cell_volume 237.74336604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.51461600 0.54962900 1
Ce Ce1 1 0.50000000 0.01461600 0.45037100 1
Ce Ce2 1 0.00000000 0.48744700 0.94903200 1
Ce Ce3 1 0.00000000 0.98744800 0.05096800 1
Ge Ge4 1 0.50000000 0.18150100 0.83410200 1
Ge Ge5 1 0.50000000 0.68150100 0.16589800 1
Ge Ge6 1 0.00000000 0.81899800 0.66665000 1
Ge Ge7 1 0.00000000 0.31899800 0.33335000 1
Ir Ir8 1 0.50000000 0.78798100 0.83824100 1
Ir Ir9 1 0.50000000 0.28798100 0.16175900 1
Rh Rh10 1 0.00000000 0.20945700 0.66101900 1
Rh Rh11 1 0.00000000 0.70945700 0.33898100 1
| # generated using pymatgen
data_Ce2Ge2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42083700
_cell_length_b 7.06945200
_cell_length_c 7.60708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge2IrRh
_chemical_formula_sum 'Ce4 Ge4 Ir2 Rh2'
_cell_volume 237.74336604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.51461600 0.45037100 1.0
Ce Ce1 1 0.50000000 0.01461600 0.54962900 1.0
Ce Ce2 1 0.00000000 0.48744700 0.05096800 1.0
Ce Ce3 1 0.00000000 0.98744700 0.94903200 1.0
Ge Ge4 1 0.50000000 0.18150100 0.16589800 1.0
Ge Ge5 1 0.50000000 0.68150100 0.83410200 1.0
Ge Ge6 1 0.00000000 0.81899800 0.33333333 1.0
Ge Ge7 1 0.00000000 0.31899800 0.66666667 1.0
Ir Ir8 1 0.50000000 0.78798100 0.16175900 1.0
Ir Ir9 1 0.50000000 0.28798100 0.83824100 1.0
Rh Rh10 1 0.00000000 0.20945700 0.33898100 1.0
Rh Rh11 1 0.00000000 0.70945700 0.66101900 1.0
| [
[
2.2104184999999994,
3.6380531104319997,
4.1810734222070005
],
[
2.2104185,
0.103327110432,
3.4260095777930006
],
[
-2.1100561289426938e-16,
3.445983169044,
7.219365193656
],
[
-4.274455898615039e-16,
6.980716238496,
0.38771780634400044
],
[
2.210... | [
[
4.420837,
0,
2.7069819408010937e-16
],
[
-4.3287908817629273e-16,
7.069452,
4.3287908817629273e-16
],
[
0,
0,
7.607083
]
] | [
58,
58,
58,
58,
32,
32,
32,
32,
77,
77,
45,
45
] | [
1,
1,
1
] | -0.898189 | 0 | 0 | 26 | 26 | [
"Ce",
"Ge",
"Ir",
"Rh"
] |
mp-19921 | mp-19921 | PbO | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06248100
_cell_length_b 4.06248100
_cell_length_c 5.30233900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb2 O2'
_cell_volume 87.50848722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.00000000 0.22435100 1
Pb Pb1 1 0.00000000 0.50000000 0.77564900 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06248100
_cell_length_b 4.06248100
_cell_length_c 5.30233900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb2 O2'
_cell_volume 87.50848722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.00000000 0.22435100 1.0
Pb Pb1 1 0.00000000 0.50000000 0.77564900 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.0312405,
0,
1.189585056989
],
[
-1.2437760883117346e-16,
2.0312405,
4.1127539430110005
],
[
2.0312405,
2.0312405,
2.4875521766234693e-16
],
[
0,
0,
0
]
] | [
[
4.062481,
0,
2.4875521766234693e-16
],
[
-2.4875521766234693e-16,
4.062481,
2.4875521766234693e-16
],
[
0,
0,
5.302339
]
] | [
82,
82,
8,
8
] | [
1,
1,
1
] | -1.467979 | 1.7743 | 0.001098 | 129 | 129 | [
"Pb",
"O"
] |
mp-1187818 | mp-1187818 | YbAg2Pb | # generated using pymatgen
data_YbAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06140387
_cell_length_b 5.06140387
_cell_length_c 5.06140387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2Pb
_chemical_formula_sum 'Yb1 Ag2 Pb1'
_cell_volume 91.68493492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YbAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15790600
_cell_length_b 7.15790600
_cell_length_c 7.15790600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2Pb
_chemical_formula_sum 'Yb4 Ag8 Pb4'
_cell_volume 366.73973931
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.4611014434109564,
1.0331547386373394,
2.5307019349999997
],
[
4.383304330232869,
3.099464215912019,
7.592105805
],
[
2.9222028868219136,
2.066309477274679,
5.0614038699999995
]
] | [
[
4.383304330232869,
0,
2.530701935
],
[
1.4611014434109566,
4.1326189545493595,
2.530701935
],
[
0,
0,
5.0614038699999995
]
] | [
70,
47,
47,
82
] | [
1,
1,
1
] | -0.322536 | 0 | 0 | 225 | 225 | [
"Ag",
"Pb",
"Yb"
] |
mp-5901 | mp-5901 | CeMnSi2 | # generated using pymatgen
data_CeMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82170032
_cell_length_b 8.82170032
_cell_length_c 3.98481800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.34537585
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnSi2
_chemical_formula_sum 'Ce2 Mn2 Si4'
_cell_volume 139.11800590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10309000 0.89691000 0.25000000 1
Ce Ce1 1 0.89691000 0.10309000 0.75000000 1
Mn Mn2 1 0.24872600 0.75127400 0.75000000 1
Mn Mn3 1 0.75127400 0.24872600 0.25000000 1
Si Si4 1 0.32267900 0.67732100 0.25000000 1
Si Si5 1 0.67732100 0.32267900 0.75000000 1
Si Si6 1 0.53576700 0.46423300 0.75000000 1
Si Si7 1 0.46423300 0.53576700 0.25000000 1
| # generated using pymatgen
data_CeMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06704400
_cell_length_b 17.16824800
_cell_length_c 3.98481800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnSi2
_chemical_formula_sum 'Ce4 Mn4 Si8'
_cell_volume 278.23601169
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.39691000 0.75000000 1.0
Ce Ce1 1 0.00000000 0.10309000 0.25000000 1.0
Ce Ce2 1 0.00000000 0.89691000 0.75000000 1.0
Ce Ce3 1 0.50000000 0.60309000 0.25000000 1.0
Mn Mn4 1 0.50000000 0.25127400 0.25000000 1.0
Mn Mn5 1 0.00000000 0.24872600 0.75000000 1.0
Mn Mn6 1 0.00000000 0.75127400 0.25000000 1.0
Mn Mn7 1 0.50000000 0.74872600 0.75000000 1.0
Si Si8 1 0.50000000 0.17732100 0.75000000 1.0
Si Si9 1 0.00000000 0.32267900 0.25000000 1.0
Si Si10 1 0.00000000 0.46423300 0.25000000 1.0
Si Si11 1 0.50000000 0.03576700 0.75000000 1.0
Si Si12 1 0.00000000 0.67732100 0.75000000 1.0
Si Si13 1 0.50000000 0.82267900 0.25000000 1.0
Si Si14 1 0.50000000 0.96423300 0.25000000 1.0
Si Si15 1 0.00000000 0.53576700 0.75000000 1.0
| [
[
2.9886135000000005,
3.5495346417257325,
6.1619809507542325
],
[
0.9962045000000002,
0.40798020561205267,
1.7222103691586157
],
[
0.9962045000000005,
2.9731780094188465,
3.7290017158838853
],
[
2.9886135,
0.9843368379189377,
4.155189604028963
],
[
... | [
[
3.984818,
0,
2.439997304442379e-16
],
[
6.364169262435467e-16,
3.957514847337784,
-0.9375090000871513
],
[
0,
0,
8.82170032
]
] | [
58,
58,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.588436 | 0 | 0 | 63 | 63 | [
"Ce",
"Mn",
"Si"
] |
mp-13275 | mp-13275 | NaSrP | # generated using pymatgen
data_NaSrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70670448
_cell_length_b 7.70670448
_cell_length_c 4.49808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000414
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrP
_chemical_formula_sum 'Na3 Sr3 P3'
_cell_volume 231.36384362
_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
Na Na0 1 0.75793600 0.00000000 0.00000000 1
Na Na1 1 0.24206400 0.24206400 0.00000000 1
Na Na2 1 0.00000000 0.75793600 0.00000000 1
Sr Sr3 1 0.00000000 0.41381600 0.50000000 1
Sr Sr4 1 0.41381600 0.00000000 0.50000000 1
Sr Sr5 1 0.58618400 0.58618400 0.50000000 1
P P6 1 0.33333300 0.66666700 0.00000000 1
P P7 1 0.00000000 0.00000000 0.50000000 1
P P8 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_NaSrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70670448
_cell_length_b 7.70670448
_cell_length_c 4.49808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrP
_chemical_formula_sum 'Na3 Sr3 P3'
_cell_volume 231.36385315
_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
Na Na0 1 0.75793600 0.00000000 0.00000000 1.0
Na Na1 1 0.24206400 0.24206400 0.00000000 1.0
Na Na2 1 0.00000000 0.75793600 0.00000000 1.0
Sr Sr3 1 0.00000000 0.41381600 0.50000000 1.0
Sr Sr4 1 0.41381600 0.00000000 0.50000000 1.0
Sr Sr5 1 0.58618400 0.58618400 0.50000000 1.0
P P6 1 0.33333333 0.66666667 0.00000000 1.0
P P7 1 0.00000000 0.00000000 0.50000000 1.0
P P8 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
6.185374070372806e-16,
1.6155839314327596,
0.9327579733600138
],
[
4.498083000000002,
5.058617649276311,
4.7861104621420365
],
[
4.498083,
6.663125423636545e-16,
5.841188766753281
],
[
2.2490415,
3.4482024706124035e-16,
3.189157621095681
],
[
2.2... | [
[
4.498083,
0,
2.754281474124562e-16
],
[
2.555263926223152e-15,
6.674201580709071,
-3.85335175774467
],
[
0,
0,
7.706704480000001
]
] | [
11,
11,
11,
38,
38,
38,
15,
15,
15
] | [
1,
1,
1
] | -0.79612 | 1.2349 | 0 | 189 | 189 | [
"Na",
"P",
"Sr"
] |
mp-558430 | mp-558430 | BaB2F8 | # generated using pymatgen
data_BaB2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87391743
_cell_length_b 6.87391743
_cell_length_c 4.85647057
_cell_angle_alpha 69.62778916
_cell_angle_beta 69.62778916
_cell_angle_gamma 43.64266595
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaB2F8
_chemical_formula_sum 'Ba1 B2 F8'
_cell_volume 146.81562805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.34766200 0.34766200 0.70864400 1
B B2 1 0.65233800 0.65233800 0.29135600 1
F F3 1 0.61223000 0.15653600 0.53255500 1
F F4 1 0.77046400 0.77046400 0.14910200 1
F F5 1 0.15653600 0.61223000 0.53255500 1
F F6 1 0.39918300 0.39918300 0.92622100 1
F F7 1 0.84346400 0.38777000 0.46744500 1
F F8 1 0.38777000 0.84346400 0.46744500 1
F F9 1 0.22953600 0.22953600 0.85089800 1
F F10 1 0.60081700 0.60081700 0.07377900 1
| # generated using pymatgen
data_BaB2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.76276800
_cell_length_b 5.11025600
_cell_length_c 4.85647057
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.02345426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaB2F8
_chemical_formula_sum 'Ba2 B4 F16'
_cell_volume 293.63125610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
B B2 1 0.15233800 0.50000000 0.70864400 1.0
B B3 1 0.34766200 0.00000000 0.29135600 1.0
B B4 1 0.65233800 0.00000000 0.70864400 1.0
B B5 1 0.84766200 0.50000000 0.29135600 1.0
F F6 1 0.11561700 0.27215300 0.53255500 1.0
F F7 1 0.22953600 0.00000000 0.14910200 1.0
F F8 1 0.11561700 0.72784700 0.53255500 1.0
F F9 1 0.10081700 0.50000000 0.92622100 1.0
F F10 1 0.38438300 0.77215300 0.46744500 1.0
F F11 1 0.38438300 0.22784700 0.46744500 1.0
F F12 1 0.27046400 0.50000000 0.85089800 1.0
F F13 1 0.39918300 0.00000000 0.07377900 1.0
F F14 1 0.61561700 0.77215300 0.53255500 1.0
F F15 1 0.72953600 0.50000000 0.14910200 1.0
F F16 1 0.61561700 0.22784700 0.53255500 1.0
F F17 1 0.60081700 0.00000000 0.92622100 1.0
F F18 1 0.88438300 0.27215300 0.46744500 1.0
F F19 1 0.88438300 0.72784700 0.46744500 1.0
F F20 1 0.77046400 0.00000000 0.85089800 1.0
F F21 1 0.89918300 0.50000000 0.07377900 1.0
| [
[
0,
0,
0
],
[
1.0812206271968217,
1.6310072436321215,
3.6266251343939366
],
[
2.7660940548981645,
3.0603517304062295,
-0.34288088815729245
],
[
2.0177195587921064,
0.7343665683600673,
4.196813071055277
],
[
3.330409564744621,
3.614523200573483... | [
[
4.552702905723816,
0,
-1.690621971195824
],
[
-0.7053882236288298,
4.691358974038351,
-1.8995512125675311
],
[
0,
0,
6.873917429999999
]
] | [
56,
5,
5,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.544343 | 8.1632 | 0 | 12 | 12 | [
"B",
"Ba",
"F"
] |
mp-1215325 | mp-1215325 | ZrInCuS4 | # generated using pymatgen
data_ZrInCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50562103
_cell_length_b 7.50562103
_cell_length_c 7.50562103
_cell_angle_alpha 121.35509313
_cell_angle_beta 120.25770593
_cell_angle_gamma 88.61155099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInCuS4
_chemical_formula_sum 'Zr2 In2 Cu2 S8'
_cell_volume 295.20875462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.37415900 0.12415900 0.25000000 1
Cu Cu5 1 0.62584100 0.87584100 0.75000000 1
S S6 1 0.24628100 0.75490400 0.49137700 1
S S7 1 0.76352700 0.75490400 0.00862300 1
S S8 1 0.75699900 0.75423300 0.49723400 1
S S9 1 0.75699900 0.25976500 0.00276600 1
S S10 1 0.75371900 0.24509600 0.50862300 1
S S11 1 0.23647300 0.24509600 0.99137700 1
S S12 1 0.24300100 0.24576700 0.50276600 1
S S13 1 0.24300100 0.74023500 0.99723400 1
| # generated using pymatgen
data_ZrInCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35136800
_cell_length_b 7.47636600
_cell_length_c 10.74238000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInCuS4
_chemical_formula_sum 'Zr4 In4 Cu4 S16'
_cell_volume 590.41750956
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.25000000 1.0
Zr Zr1 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr2 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr3 1 0.75000000 0.25000000 0.75000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.00000000 1.0
In In6 1 0.00000000 0.00000000 0.50000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.25000000 0.37584100 1.0
Cu Cu9 1 0.00000000 0.25000000 0.12415900 1.0
Cu Cu10 1 0.00000000 0.75000000 0.87584100 1.0
Cu Cu11 1 0.50000000 0.75000000 0.62415900 1.0
S S12 1 0.00000000 0.50862300 0.24509600 1.0
S S13 1 0.00000000 0.99137700 0.24509600 1.0
S S14 1 0.24723400 0.75000000 0.49300100 1.0
S S15 1 0.75276600 0.75000000 0.49300100 1.0
S S16 1 0.50000000 0.99137700 0.25490400 1.0
S S17 1 0.50000000 0.50862300 0.25490400 1.0
S S18 1 0.25276600 0.75000000 0.00699900 1.0
S S19 1 0.74723400 0.75000000 0.00699900 1.0
S S20 1 0.50000000 0.00862300 0.74509600 1.0
S S21 1 0.50000000 0.49137700 0.74509600 1.0
S S22 1 0.74723400 0.25000000 0.99300100 1.0
S S23 1 0.25276600 0.25000000 0.99300100 1.0
S S24 1 0.00000000 0.49137700 0.75490400 1.0
S S25 1 0.00000000 0.00862300 0.75490400 1.0
S S26 1 0.75276600 0.25000000 0.50699900 1.0
S S27 1 0.24723400 0.25000000 0.50699900 1.0
| [
[
-2.0915130710422303,
6.1364755029909706,
0.029198014130896066
],
[
3.20474589505723,
1.0864661251363591e-16,
1.952739232362684
],
[
2.158989359536115,
3.0682377514954853,
-3.661877533071869
],
[
3.2047458950572305,
1.086381502342084e-16,
-1.8000712826373... | [
[
6.409491790114461,
0,
-3.6001425652746337
],
[
-2.0915130710422307,
6.1364755029909706,
-3.723612500869104
],
[
0,
0,
7.505621030000001
]
] | [
40,
40,
49,
49,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.166815 | 0.1681 | 0.042789 | 74 | 74 | [
"Cu",
"In",
"S",
"Zr"
] |
mp-1221646 | mp-1221646 | MnCdSe2 | # generated using pymatgen
data_MnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29590916
_cell_length_b 4.29636700
_cell_length_c 6.96027100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00286709
_cell_angle_gamma 59.99646675
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdSe2
_chemical_formula_sum 'Mn1 Cd1 Se2'
_cell_volume 111.24942594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33339500 0.33330300 0.00184600 1
Cd Cd1 1 0.66661700 0.66669200 0.49828600 1
Se Se2 1 0.66663900 0.66668000 0.11154000 1
Se Se3 1 0.33334900 0.33332500 0.63832900 1
| # generated using pymatgen
data_MnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29590891
_cell_length_b 4.29590891
_cell_length_c 6.96027100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdSe2
_chemical_formula_sum 'Mn1 Cd1 Se2'
_cell_volume 111.24151866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99815400 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50171400 1.0
Se Se2 1 0.00000000 0.00000000 0.88846000 1.0
Se Se3 1 0.33333333 0.66666667 0.36167100 1.0
| [
[
4.2957358377825665,
2.480650050928507,
0.01256202303156182
],
[
2.1478017044171653,
1.2402103060109466,
3.4680622835169603
],
[
2.1478017044171653,
1.2402103060109466,
0.7762053153509604
],
[
4.295603408834332,
2.4804206120218946,
4.4426562031809205
]
... | [
[
4.2959086553874215,
0,
-0.00021496798356009778
],
[
2.1474964578640763,
3.720630918032843,
-0.00021496798355869173
],
[
0,
0,
6.960271
]
] | [
25,
48,
34,
34
] | [
1,
1,
1
] | -0.733081 | 0.2055 | 0 | 156 | 156 | [
"Cd",
"Mn",
"Se"
] |
mp-12838 | mp-12838 | Tm3FeSi3 | # generated using pymatgen
data_Tm3FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56723074
_cell_length_b 5.56723074
_cell_length_c 13.33248310
_cell_angle_alpha 70.49708423
_cell_angle_beta 70.49708423
_cell_angle_gamma 43.39974491
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3FeSi3
_chemical_formula_sum 'Tm6 Fe2 Si6'
_cell_volume 264.96053898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74860200 0.74860200 0.77018000 1
Tm Tm1 1 0.25139800 0.25139800 0.22982000 1
Tm Tm2 1 0.52385200 0.52385200 0.62055900 1
Tm Tm3 1 0.47614800 0.47614800 0.37944100 1
Tm Tm4 1 0.39908000 0.39908000 0.91910100 1
Tm Tm5 1 0.60092000 0.60092000 0.08089900 1
Fe Fe6 1 0.75279200 0.75279200 0.41526900 1
Fe Fe7 1 0.24720800 0.24720800 0.58473100 1
Si Si8 1 0.14279000 0.14279000 0.45669900 1
Si Si9 1 0.85721000 0.85721000 0.54330100 1
Si Si10 1 0.11474800 0.11474800 0.92466900 1
Si Si11 1 0.88525200 0.88525200 0.07533100 1
Si Si12 1 0.05434400 0.05434400 0.75799700 1
Si Si13 1 0.94565600 0.94565600 0.24200300 1
| # generated using pymatgen
data_Tm3FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34539999
_cell_length_b 4.11690800
_cell_length_c 13.33248310
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.05834947
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3FeSi3
_chemical_formula_sum 'Tm12 Fe4 Si12'
_cell_volume 529.92107721
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75139800 0.50000000 0.77018000 1.0
Tm Tm1 1 0.24860200 0.50000000 0.22982000 1.0
Tm Tm2 1 0.47614800 0.00000000 0.62055900 1.0
Tm Tm3 1 0.52385200 0.00000000 0.37944100 1.0
Tm Tm4 1 0.60092000 0.00000000 0.91910100 1.0
Tm Tm5 1 0.39908000 0.00000000 0.08089900 1.0
Tm Tm6 1 0.25139800 0.00000000 0.77018000 1.0
Tm Tm7 1 0.74860200 0.00000000 0.22982000 1.0
Tm Tm8 1 0.97614800 0.50000000 0.62055900 1.0
Tm Tm9 1 0.02385200 0.50000000 0.37944100 1.0
Tm Tm10 1 0.10092000 0.50000000 0.91910100 1.0
Tm Tm11 1 0.89908000 0.50000000 0.08089900 1.0
Fe Fe12 1 0.24720800 0.00000000 0.41526900 1.0
Fe Fe13 1 0.75279200 0.00000000 0.58473100 1.0
Fe Fe14 1 0.74720800 0.50000000 0.41526900 1.0
Fe Fe15 1 0.25279200 0.50000000 0.58473100 1.0
Si Si16 1 0.35721000 0.50000000 0.45669900 1.0
Si Si17 1 0.64279000 0.50000000 0.54330100 1.0
Si Si18 1 0.88525200 0.00000000 0.92466900 1.0
Si Si19 1 0.11474800 0.00000000 0.07533100 1.0
Si Si20 1 0.44565600 0.50000000 0.75799700 1.0
Si Si21 1 0.55434400 0.50000000 0.24200300 1.0
Si Si22 1 0.85721000 0.00000000 0.45669900 1.0
Si Si23 1 0.14279000 0.00000000 0.54330100 1.0
Si Si24 1 0.38525200 0.50000000 0.92466900 1.0
Si Si25 1 0.61474800 0.50000000 0.07533100 1.0
Si Si26 1 0.94565600 0.00000000 0.75799700 1.0
Si Si27 1 0.05434400 0.00000000 0.24200300 1.0
| [
[
4.509504493441019,
3.7878170863462657,
10.580969270437448
],
[
1.557211773079417,
1.3824454882443329,
3.2001757881522126
],
[
2.7928767980703677,
1.7151673957069629,
8.344817750504177
],
[
3.2738394684500705,
3.4550951788836373,
5.436327308085484
],
... | [
[
4.0617470992045215,
0,
0.6716710162595054
],
[
2.0049691673159162,
5.1702625745906,
0.4924851879003564
],
[
0,
0,
12.616988854429799
]
] | [
69,
69,
69,
69,
69,
69,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.722815 | 0 | 0 | 12 | 12 | [
"Fe",
"Si",
"Tm"
] |
mp-1219568 | mp-1219568 | RbCNO | # generated using pymatgen
data_RbCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88685253
_cell_length_b 5.88685253
_cell_length_c 5.88685253
_cell_angle_alpha 114.30929903
_cell_angle_beta 114.00932290
_cell_angle_gamma 100.45437186
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCNO
_chemical_formula_sum 'Rb2 C2 N2 O2'
_cell_volume 154.19458617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24804300 0.00000000 0.24804300 1
Rb Rb1 1 0.74804300 0.50000000 0.24804300 1
C C2 1 0.00138500 0.24774200 0.74912700 1
C C3 1 0.50138500 0.75225800 0.75364300 1
N N4 1 0.13471200 0.11642500 0.75113700 1
N N5 1 0.63471300 0.88357500 0.01828800 1
O O6 1 0.86585900 0.38473500 0.75059400 1
O O7 1 0.36585900 0.61526500 0.48112500 1
| # generated using pymatgen
data_RbCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38574399
_cell_length_b 6.41161599
_cell_length_c 7.53216999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCNO
_chemical_formula_sum 'Rb4 C4 N4 O4'
_cell_volume 308.38917158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.24804300 0.00000000 1.0
Rb Rb1 1 0.00000000 0.24804300 0.50000000 1.0
Rb Rb2 1 0.50000000 0.74804300 0.50000000 1.0
Rb Rb3 1 0.50000000 0.74804300 0.00000000 1.0
C C4 1 0.49774200 0.25138500 0.75000000 1.0
C C5 1 0.50225800 0.25138500 0.25000000 1.0
C C6 1 0.99774200 0.75138500 0.25000000 1.0
C C7 1 0.00225800 0.75138500 0.75000000 1.0
N N8 1 0.36642500 0.38471200 0.75000000 1.0
N N9 1 0.13357500 0.88471200 0.75000000 1.0
N N10 1 0.86642500 0.88471200 0.25000000 1.0
N N11 1 0.63357500 0.38471200 0.25000000 1.0
O O12 1 0.13473500 0.61585900 0.25000000 1.0
O O13 1 0.36526500 0.11585900 0.25000000 1.0
O O14 1 0.63473500 0.11585900 0.75000000 1.0
O O15 1 0.86526500 0.61585900 0.75000000 1.0
| [
[
1.6949730869134312,
3.6712762498017057,
-2.6255171629853407
],
[
3.250383576246506,
1.2301285180818693,
0.8520009846374849
],
[
-0.2051925810619802,
2.4343857525029726,
0.3444288004135722
],
[
-1.7848309743393205,
4.875533484222808,
2.7381222090021047
... | [
[
5.364903442042952,
0,
-2.4233950923025067
],
[
-3.110820978666149,
4.8822954634396725,
-1.0681837652456518
],
[
0,
0,
5.88685253
]
] | [
37,
37,
6,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.23723 | 4.5789 | 0 | 46 | 46 | [
"C",
"N",
"O",
"Rb"
] |
mp-1023954 | mp-1023954 | MoWS4 | # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18840995
_cell_length_b 3.18840995
_cell_length_c 22.37003200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999896
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWS4
_chemical_formula_sum 'Mo1 W1 S4'
_cell_volume 196.94526919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.15044500 1
W W1 1 0.33333300 0.66666700 0.45141800 1
S S2 1 0.00000000 0.00000000 0.52177200 1
S S3 1 0.33333300 0.66666700 0.08040100 1
S S4 1 0.33333300 0.66666700 0.22048100 1
S S5 1 0.00000000 0.00000000 0.38108700 1
| # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18840995
_cell_length_b 3.18840995
_cell_length_c 22.37003200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWS4
_chemical_formula_sum 'Mo1 W1 S4'
_cell_volume 196.94526712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.15044500 1.0
W W1 1 0.33333333 0.66666667 0.45141800 1.0
S S2 1 0.00000000 0.00000000 0.52177200 1.0
S S3 1 0.33333333 0.66666667 0.08040100 1.0
S S4 1 0.33333333 0.66666667 0.22048100 1.0
S S5 1 0.00000000 0.00000000 0.38108700 1.0
| [
[
0,
0,
19.00457253576
],
[
1.5942050000602561,
0.9204146666368422,
12.271796894624002
],
[
0,
0,
10.697975663295999
],
[
1.5942050000602561,
0.9204146666368422,
20.571459057168
],
[
1.5942050000602561,
0.9204146666368422,
17.43786497460799... | [
[
3.188410000120511,
0,
9.032030438666278e-16
],
[
-1.594205000060255,
2.7612439999105267,
1.9523380198185363e-16
],
[
0,
0,
22.370032
]
] | [
42,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.175635 | 1.3369 | 0.00213 | 156 | 156 | [
"Mo",
"S",
"W"
] |
mp-1221220 | mp-1221220 | Na4AlFe3O8 | # generated using pymatgen
data_Na4AlFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43911000
_cell_length_b 5.75610012
_cell_length_c 7.11609578
_cell_angle_alpha 89.98993655
_cell_angle_beta 89.97504817
_cell_angle_gamma 89.90986719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4AlFe3O8
_chemical_formula_sum 'Na4 Al1 Fe3 O8'
_cell_volume 222.79086591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51177200 0.92026700 0.37441100 1
Na Na1 1 0.00872800 0.08185000 0.62054300 1
Na Na2 1 0.00982700 0.58372000 0.88388400 1
Na Na3 1 0.51237400 0.41042300 0.12152100 1
Al Al4 1 0.02106800 0.06517400 0.12603200 1
Fe Fe5 1 0.02123300 0.56710500 0.36794800 1
Fe Fe6 1 0.52137300 0.43553600 0.62654900 1
Fe Fe7 1 0.52101000 0.93596600 0.87865400 1
O O8 1 0.94096700 0.88578200 0.32244700 1
O O9 1 0.44068700 0.11456900 0.65996000 1
O O10 1 0.43916300 0.61541400 0.84297800 1
O O11 1 0.94129000 0.36311000 0.16559100 1
O O12 1 0.36830000 0.54677600 0.40438200 1
O O13 1 0.86824100 0.46393000 0.59339200 1
O O14 1 0.86506100 0.96638500 0.92072400 1
O O15 1 0.34490700 0.04399200 0.09098300 1
| # generated using pymatgen
data_Na4AlFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43911000
_cell_length_b 5.75610012
_cell_length_c 7.11609578
_cell_angle_alpha 89.98993655
_cell_angle_beta 89.97504817
_cell_angle_gamma 89.90986719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4AlFe3O8
_chemical_formula_sum 'Na4 Al1 Fe3 O8'
_cell_volume 222.79086571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51177200 0.92026700 0.37441100 1.0
Na Na1 1 0.00872800 0.08185000 0.62054300 1.0
Na Na2 1 0.00982700 0.58372000 0.88388400 1.0
Na Na3 1 0.51237400 0.41042300 0.12152100 1.0
Al Al4 1 0.02106800 0.06517400 0.12603200 1.0
Fe Fe5 1 0.02123300 0.56710500 0.36794800 1.0
Fe Fe6 1 0.52137300 0.43553600 0.62654900 1.0
Fe Fe7 1 0.52101000 0.93596600 0.87865400 1.0
O O8 1 0.94096700 0.88578200 0.32244700 1.0
O O9 1 0.44068700 0.11456900 0.65996000 1.0
O O10 1 0.43916300 0.61541400 0.84297800 1.0
O O11 1 0.94129000 0.36311000 0.16559100 1.0
O O12 1 0.36830000 0.54677600 0.40438200 1.0
O O13 1 0.86824100 0.46393000 0.59339200 1.0
O O14 1 0.86506100 0.96638500 0.92072400 1.0
O O15 1 0.34490700 0.04399200 0.09098300 1.0
| [
[
2.791916551953937,
5.297142353665053,
2.6664871575785796
],
[
0.048213663334255794,
0.4711362046530894,
4.41594684812978
],
[
0.0587354568067018,
3.3599465532083244,
6.290416622372304
],
[
2.790574482650784,
2.362432920248441,
0.8663836677279283
],
[... | [
[
5.439109484228453,
0,
0.00236868657577912
],
[
0.009054560243248121,
5.756092909628459,
0.0010110033574385418
],
[
0,
0,
7.11609578
]
] | [
11,
11,
11,
11,
13,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.04935 | 2.4094 | 0.03615 | 1 | 1 | [
"Al",
"Fe",
"Na",
"O"
] |
mp-19015 | mp-19015 | VCrMoO7 | # generated using pymatgen
data_VCrMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64009100
_cell_length_b 6.75485166
_cell_length_c 8.02104438
_cell_angle_alpha 96.01776598
_cell_angle_beta 90.03781601
_cell_angle_gamma 101.40602234
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrMoO7
_chemical_formula_sum 'V2 Cr2 Mo2 O14'
_cell_volume 297.82794937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69128400 0.76125700 0.33666000 1
V V1 1 0.30871600 0.23874300 0.66334000 1
Cr Cr2 1 0.17029800 0.68803800 0.59554000 1
Cr Cr3 1 0.82970200 0.31196200 0.40446000 1
Mo Mo4 1 0.70251800 0.78715400 0.89046800 1
Mo Mo5 1 0.29748200 0.21284600 0.10953200 1
O O6 1 0.77791600 0.04875000 0.89952500 1
O O7 1 0.22208400 0.95125000 0.10047500 1
O O8 1 0.42726900 0.70601400 0.76820900 1
O O9 1 0.57273100 0.29398600 0.23179100 1
O O10 1 0.93233700 0.68303500 0.78026600 1
O O11 1 0.06766300 0.31696500 0.21973400 1
O O12 1 0.20304700 0.98808000 0.61234700 1
O O13 1 0.79695300 0.01192000 0.38765300 1
O O14 1 0.10596700 0.37730600 0.57601800 1
O O15 1 0.89403300 0.62269400 0.42398200 1
O O16 1 0.33491800 0.29413600 0.89100400 1
O O17 1 0.66508200 0.70586400 0.10899600 1
O O18 1 0.58619400 0.30719600 0.58234800 1
O O19 1 0.41380600 0.69280400 0.41765200 1
| # generated using pymatgen
data_VCrMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64009100
_cell_length_b 6.75485166
_cell_length_c 8.02104438
_cell_angle_alpha 96.01776598
_cell_angle_beta 90.03781601
_cell_angle_gamma 101.40602234
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrMoO7
_chemical_formula_sum 'V2 Cr2 Mo2 O14'
_cell_volume 297.82794918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69128400 0.76125700 0.33666000 1.0
V V1 1 0.30871600 0.23874300 0.66334000 1.0
Cr Cr2 1 0.17029800 0.68803800 0.59554000 1.0
Cr Cr3 1 0.82970200 0.31196200 0.40446000 1.0
Mo Mo4 1 0.70251800 0.78715400 0.89046800 1.0
Mo Mo5 1 0.29748200 0.21284600 0.10953200 1.0
O O6 1 0.77791600 0.04875000 0.89952500 1.0
O O7 1 0.22208400 0.95125000 0.10047500 1.0
O O8 1 0.42726900 0.70601400 0.76820900 1.0
O O9 1 0.57273100 0.29398600 0.23179100 1.0
O O10 1 0.93233700 0.68303500 0.78026600 1.0
O O11 1 0.06766300 0.31696500 0.21973400 1.0
O O12 1 0.20304700 0.98808000 0.61234700 1.0
O O13 1 0.79695300 0.01192000 0.38765300 1.0
O O14 1 0.10596700 0.37730600 0.57601800 1.0
O O15 1 0.89403300 0.62269400 0.42398200 1.0
O O16 1 0.33491800 0.29413600 0.89100400 1.0
O O17 1 0.66508200 0.70586400 0.10899600 1.0
O O18 1 0.58619400 0.30719600 0.58234800 1.0
O O19 1 0.41380600 0.69280400 0.41765200 1.0
| [
[
2.881628716703085,
5.011639393191783,
2.158701794641477
],
[
1.4221513710817384,
1.5717344124898502,
5.150462781970506
],
[
0.04106416572396597,
4.52961134651358,
4.288979720777293
],
[
4.262715922060857,
2.0537624591680537,
3.0201848558346884
],
[
... | [
[
5.64008977153654,
0,
-0.0037225380993907045
],
[
-1.3363096837517168,
6.583373805681633,
-0.7081572652886265
],
[
0,
0,
8.02104438
]
] | [
23,
23,
24,
24,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.191794 | 2.2702 | 0.012239 | 2 | 2 | [
"Cr",
"Mo",
"O",
"V"
] |
mp-34328 | mp-34328 | Mn(CuCl2)2 | # generated using pymatgen
data_Mn(CuCl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47263758
_cell_length_b 6.47263758
_cell_length_c 3.84713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.57660123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CuCl2)2
_chemical_formula_sum 'Mn1 Cu2 Cl4'
_cell_volume 152.77821548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22202600 0.22202600 0.00000000 1
Cu Cu1 1 0.83817900 0.49578900 0.50000000 1
Cu Cu2 1 0.49578900 0.83817900 0.50000000 1
Cl Cl3 1 0.01838800 0.49360300 0.00000000 1
Cl Cl4 1 0.48448500 0.48448500 0.50000000 1
Cl Cl5 1 0.01753000 0.01753000 0.50000000 1
Cl Cl6 1 0.49360300 0.01838800 0.00000000 1
| # generated using pymatgen
data_Mn(CuCl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55624800
_cell_length_b 10.51110200
_cell_length_c 3.84713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CuCl2)2
_chemical_formula_sum 'Mn2 Cu4 Cl8'
_cell_volume 305.55643074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22202600 0.00000000 0.00000000 1.0
Mn Mn1 1 0.72202600 0.50000000 0.00000000 1.0
Cu Cu2 1 0.66698400 0.17119500 0.50000000 1.0
Cu Cu3 1 0.66698400 0.82880500 0.50000000 1.0
Cu Cu4 1 0.16698400 0.67119500 0.50000000 1.0
Cu Cu5 1 0.16698400 0.32880500 0.50000000 1.0
Cl Cl6 1 0.25599550 0.76239250 0.00000000 1.0
Cl Cl7 1 0.48448500 0.00000000 0.50000000 1.0
Cl Cl8 1 0.01753000 0.00000000 0.50000000 1.0
Cl Cl9 1 0.25599550 0.23760750 0.00000000 1.0
Cl Cl10 1 0.75599550 0.26239250 0.00000000 1.0
Cl Cl11 1 0.98448500 0.50000000 0.50000000 1.0
Cl Cl12 1 0.51753000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.75599550 0.73760750 0.00000000 1.0
| [
[
3.847131,
1.3622192154935187,
0.9792756479855339
],
[
1.9235654999999998,
3.0418658293637506,
4.4029107003261005
],
[
1.9235654999999998,
5.142566815702405,
1.4807352582191444
],
[
3.847131,
3.0284538361509346,
-0.8987917963943279
],
[
1.92356549... | [
[
3.847131,
0,
2.355688332525278e-16
],
[
-3.7568514543142614e-16,
6.135404031480632,
-2.0620025733542304
],
[
0,
0,
6.47263758
]
] | [
25,
29,
29,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.010049 | 1.1427 | 0.023534 | 38 | 38 | [
"Cl",
"Cu",
"Mn"
] |
mp-28208 | mp-28208 | ZrFeCl6 | # generated using pymatgen
data_ZrFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36425208
_cell_length_b 6.36425208
_cell_length_c 13.33921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeCl6
_chemical_formula_sum 'Zr2 Fe2 Cl12'
_cell_volume 467.90283809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Zr Zr1 1 0.66666700 0.33333300 0.75000000 1
Fe Fe2 1 0.00000000 0.00000000 0.25000000 1
Fe Fe3 1 0.00000000 0.00000000 0.75000000 1
Cl Cl4 1 0.66872200 0.97522800 0.14331800 1
Cl Cl5 1 0.02477200 0.69349400 0.14331800 1
Cl Cl6 1 0.30650600 0.33127800 0.14331800 1
Cl Cl7 1 0.02477200 0.33127800 0.35668200 1
Cl Cl8 1 0.33127800 0.30650600 0.64331800 1
Cl Cl9 1 0.69349400 0.02477200 0.64331800 1
Cl Cl10 1 0.97522800 0.66872200 0.64331800 1
Cl Cl11 1 0.69349400 0.66872200 0.85668200 1
Cl Cl12 1 0.97522800 0.30650600 0.85668200 1
Cl Cl13 1 0.33127800 0.02477200 0.85668200 1
Cl Cl14 1 0.66872200 0.69349400 0.35668200 1
Cl Cl15 1 0.30650600 0.97522800 0.35668200 1
| # generated using pymatgen
data_ZrFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36425208
_cell_length_b 6.36425208
_cell_length_c 13.33921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeCl6
_chemical_formula_sum 'Zr2 Fe2 Cl12'
_cell_volume 467.90284205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.75000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.75000000 1.0
Cl Cl4 1 0.66872200 0.97522800 0.14331800 1.0
Cl Cl5 1 0.02477200 0.69349400 0.14331800 1.0
Cl Cl6 1 0.30650600 0.33127800 0.14331800 1.0
Cl Cl7 1 0.02477200 0.33127800 0.35668200 1.0
Cl Cl8 1 0.33127800 0.30650600 0.64331800 1.0
Cl Cl9 1 0.69349400 0.02477200 0.64331800 1.0
Cl Cl10 1 0.97522800 0.66872200 0.64331800 1.0
Cl Cl11 1 0.69349400 0.66872200 0.85668200 1.0
Cl Cl12 1 0.97522800 0.30650600 0.85668200 1.0
Cl Cl13 1 0.33127800 0.02477200 0.85668200 1.0
Cl Cl14 1 0.66872200 0.69349400 0.35668200 1.0
Cl Cl15 1 0.30650600 0.97522800 0.35668200 1.0
| [
[
3.1821260000788114,
1.8372013334721542,
10.004412000000002
],
[
2.0856457301367274e-16,
3.674402666944309,
3.3348040000000023
],
[
0,
0,
10.004412
],
[
0,
0,
3.334804
],
[
1.132995962328061,
1.6893396957516473,
11.427466241312
],
[
... | [
[
6.364252000157621,
0,
1.8028458630663478e-15
],
[
-3.1821260000788105,
5.511604000416463,
3.8969804693694423e-16
],
[
0,
0,
13.339216
]
] | [
40,
40,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.829266 | 0.8745 | 0.010209 | 163 | 163 | [
"Cl",
"Fe",
"Zr"
] |
mp-1209474 | mp-1209474 | SmNiPb | # generated using pymatgen
data_SmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58978341
_cell_length_b 7.33181523
_cell_length_c 7.87051051
_cell_angle_alpha 90.00819843
_cell_angle_beta 90.04042330
_cell_angle_gamma 89.97303752
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiPb
_chemical_formula_sum 'Sm4 Ni4 Pb4'
_cell_volume 264.85394486
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74999700 0.98780000 0.29813300 1
Sm Sm1 1 0.25015700 0.01216800 0.70193300 1
Sm Sm2 1 0.24996500 0.51213000 0.79796400 1
Sm Sm3 1 0.74982900 0.48789100 0.20192100 1
Ni Ni4 1 0.75000700 0.71246000 0.58671500 1
Ni Ni5 1 0.25000700 0.28750300 0.41315300 1
Ni Ni6 1 0.25039900 0.78752700 0.08676000 1
Ni Ni7 1 0.74961300 0.21259400 0.91342000 1
Pb Pb8 1 0.75031900 0.81286200 0.91677500 1
Pb Pb9 1 0.24971900 0.18718800 0.08315100 1
Pb Pb10 1 0.24988000 0.68711000 0.41668700 1
Pb Pb11 1 0.75010800 0.31276700 0.58338900 1
| # generated using pymatgen
data_SmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58978341
_cell_length_b 7.33181523
_cell_length_c 7.87051051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiPb
_chemical_formula_sum 'Sm4 Ni4 Pb4'
_cell_volume 264.85404295
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48783500 0.20189400 1.0
Sm Sm1 1 0.75000000 0.51216500 0.79810600 1.0
Sm Sm2 1 0.75000000 0.01216500 0.70189400 1.0
Sm Sm3 1 0.25000000 0.98783500 0.29810600 1.0
Ni Ni4 1 0.25000000 0.21249500 0.91331200 1.0
Ni Ni5 1 0.75000000 0.78750500 0.08668800 1.0
Ni Ni6 1 0.75000000 0.28750500 0.41331200 1.0
Ni Ni7 1 0.25000000 0.71249500 0.58668800 1.0
Pb Pb8 1 0.25000000 0.31289700 0.58325200 1.0
Pb Pb9 1 0.75000000 0.68710300 0.41674800 1.0
Pb Pb10 1 0.75000000 0.18710300 0.08325200 1.0
Pb Pb11 1 0.25000000 0.81289700 0.91674800 1.0
| [
[
3.4457303434524347,
7.242366208486493,
2.342993975519658
],
[
1.1482081362066543,
0.08921351693142705,
5.523748234330569
],
[
1.1490515148676277,
3.75484207972483,
6.279037337471958
],
[
3.443234825998371,
3.5771262318532937,
1.5862814201189255
],
[
... | [
[
4.589782267699301,
0,
-0.003238182251855862
],
[
0.003449495874429636,
7.3318143434769105,
-0.0010491064829183366
],
[
0,
0,
7.87051051
]
] | [
62,
62,
62,
62,
28,
28,
28,
28,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.408936 | 0 | 0.002233 | 62 | 62 | [
"Ni",
"Pb",
"Sm"
] |
mp-9820 | mp-9820 | CsAsF6 | # generated using pymatgen
data_CsAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33309093
_cell_length_b 5.33309093
_cell_length_c 5.33309144
_cell_angle_alpha 96.40015949
_cell_angle_beta 96.40015949
_cell_angle_gamma 96.40015186
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsF6
_chemical_formula_sum 'Cs1 As1 F6'
_cell_volume 148.61469338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.26477900 0.19509400 0.92112500 1
F F3 1 0.92112500 0.26477900 0.19509400 1
F F4 1 0.80490600 0.07887500 0.73522100 1
F F5 1 0.07887500 0.73522100 0.80490600 1
F F6 1 0.73522100 0.80490600 0.07887500 1
F F7 1 0.19509400 0.92112500 0.26477900 1
| # generated using pymatgen
data_CsAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95139243
_cell_length_b 7.95139243
_cell_length_c 8.14265402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsF6
_chemical_formula_sum 'Cs3 As3 F18'
_cell_volume 445.84406527
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.83333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.16666667 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.66666667 0.33333333 0.33333333 1.0
As As5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.80444633 0.53920767 0.46033267 1.0
F F7 1 0.46079233 0.26523867 0.46033267 1.0
F F8 1 0.26523867 0.80444633 0.53966733 1.0
F F9 1 0.53920767 0.73476133 0.53966733 1.0
F F10 1 0.19555367 0.46079233 0.53966733 1.0
F F11 1 0.73476133 0.19555367 0.46033267 1.0
F F12 1 0.47111300 0.87254100 0.79366600 1.0
F F13 1 0.12745900 0.59857200 0.79366600 1.0
F F14 1 0.93190533 0.13777967 0.87300067 1.0
F F15 1 0.20587433 0.06809467 0.87300067 1.0
F F16 1 0.86222033 0.79412567 0.87300067 1.0
F F17 1 0.40142800 0.52888700 0.79366600 1.0
F F18 1 0.13777967 0.20587433 0.12699933 1.0
F F19 1 0.79412567 0.93190533 0.12699933 1.0
F F20 1 0.59857200 0.47111300 0.20633400 1.0
F F21 1 0.87254100 0.40142800 0.20633400 1.0
F F22 1 0.52888700 0.12745900 0.20633400 1.0
F F23 1 0.06809467 0.86222033 0.12699933 1.0
| [
[
2.3174762184704134,
2.6289897898768575,
2.072057015864683
],
[
0,
0,
0
],
[
3.7770346234354175,
3.865777004606106,
-0.49494051710381287
],
[
3.844119204638909,
0.414723139353075,
3.8086664225228946
],
[
4.752108999703081,
1.0258002681324707,
... | [
[
5.299853021386893,
0,
-0.5944887041353167
],
[
-0.6649005844460664,
5.257979579753715,
-0.5944887041353167
],
[
0,
0,
5.33309144
]
] | [
55,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.770944 | 5.1559 | 0 | 148 | 148 | [
"As",
"Cs",
"F"
] |
mp-1184592 | mp-1184592 | Hf2RePd | # generated using pymatgen
data_Hf2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66305102
_cell_length_b 4.66305102
_cell_length_c 4.66305102
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2RePd
_chemical_formula_sum 'Hf2 Re1 Pd1'
_cell_volume 71.69609549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Hf2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59454999
_cell_length_b 6.59454999
_cell_length_c 6.59454999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2RePd
_chemical_formula_sum 'Hf8 Re4 Pd4'
_cell_volume 286.78438123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 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
| [
[
4.038320642462939,
2.8555239108911583,
6.99457653
],
[
1.3461068808209797,
0.9518413036303858,
2.3315255099999996
],
[
0,
0,
0
],
[
2.6922137616419604,
1.9036826072607715,
4.663051019999999
]
] | [
[
4.0383206424629385,
0,
2.3315255099999996
],
[
1.3461068808209806,
3.807365214521545,
2.3315255099999996
],
[
0,
0,
4.66305102
]
] | [
72,
72,
75,
46
] | [
1,
1,
1
] | -0.559503 | 0 | 0 | 225 | 225 | [
"Hf",
"Pd",
"Re"
] |
mp-1188410 | mp-1188410 | DyGe2Ir | # generated using pymatgen
data_DyGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44903004
_cell_length_b 9.44903004
_cell_length_c 9.44903004
_cell_angle_alpha 153.79828188
_cell_angle_beta 123.67699606
_cell_angle_gamma 63.14362989
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe2Ir
_chemical_formula_sum 'Dy4 Ge8 Ir4'
_cell_volume 307.56962169
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73910100 0.00000000 0.73910100 1
Dy Dy1 1 0.26089900 0.00000000 0.26089900 1
Dy Dy2 1 0.29438900 0.79438900 0.50000000 1
Dy Dy3 1 0.70561100 0.20561100 0.50000000 1
Ge Ge4 1 0.92195100 0.42195100 0.50000000 1
Ge Ge5 1 0.07804900 0.57804900 0.50000000 1
Ge Ge6 1 0.42307000 0.42307000 0.00000000 1
Ge Ge7 1 0.57693000 0.57693000 0.00000000 1
Ge Ge8 1 0.35310800 0.20047600 0.15263200 1
Ge Ge9 1 0.64689200 0.79952400 0.84736800 1
Ge Ge10 1 0.04784400 0.20047600 0.84736800 1
Ge Ge11 1 0.95215600 0.79952400 0.15263200 1
Ir Ir12 1 0.60450500 0.35424200 0.25026400 1
Ir Ir13 1 0.39549500 0.64575800 0.74973600 1
Ir Ir14 1 0.10397800 0.35424200 0.74973600 1
Ir Ir15 1 0.89602200 0.64575800 0.25026400 1
| # generated using pymatgen
data_DyGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28354600
_cell_length_b 8.91910000
_cell_length_c 16.10085599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe2Ir
_chemical_formula_sum 'Dy8 Ge16 Ir8'
_cell_volume 615.13924250
_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
Dy Dy0 1 0.00000000 0.73910100 0.00000000 1.0
Dy Dy1 1 0.00000000 0.26089900 0.00000000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.20561100 1.0
Dy Dy3 1 0.50000000 0.00000000 0.29438900 1.0
Dy Dy4 1 0.50000000 0.23910100 0.50000000 1.0
Dy Dy5 1 0.50000000 0.76089900 0.50000000 1.0
Dy Dy6 1 0.50000000 0.00000000 0.70561100 1.0
Dy Dy7 1 0.00000000 0.50000000 0.79438900 1.0
Ge Ge8 1 0.50000000 0.00000000 0.07804900 1.0
Ge Ge9 1 0.00000000 0.50000000 0.42195100 1.0
Ge Ge10 1 0.50000000 0.50000000 0.07693000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.42307000 1.0
Ge Ge12 1 0.50000000 0.65263200 0.29952400 1.0
Ge Ge13 1 0.00000000 0.84736800 0.20047600 1.0
Ge Ge14 1 0.50000000 0.34736800 0.29952400 1.0
Ge Ge15 1 0.00000000 0.15263200 0.20047600 1.0
Ge Ge16 1 0.00000000 0.50000000 0.57804900 1.0
Ge Ge17 1 0.50000000 0.00000000 0.92195100 1.0
Ge Ge18 1 0.00000000 0.00000000 0.57693000 1.0
Ge Ge19 1 0.50000000 0.50000000 0.92307000 1.0
Ge Ge20 1 0.00000000 0.15263200 0.79952400 1.0
Ge Ge21 1 0.50000000 0.34736800 0.70047600 1.0
Ge Ge22 1 0.00000000 0.84736800 0.79952400 1.0
Ge Ge23 1 0.50000000 0.65263200 0.70047600 1.0
Ir Ir24 1 0.50000000 0.75026350 0.14575850 1.0
Ir Ir25 1 0.00000000 0.74973650 0.35424150 1.0
Ir Ir26 1 0.50000000 0.24973650 0.14575850 1.0
Ir Ir27 1 0.00000000 0.25026350 0.35424150 1.0
Ir Ir28 1 0.00000000 0.25026350 0.64575850 1.0
Ir Ir29 1 0.50000000 0.24973650 0.85424150 1.0
Ir Ir30 1 0.00000000 0.74973650 0.64575850 1.0
Ir Ir31 1 0.50000000 0.75026350 0.85424150 1.0
| [
[
3.9164704890919655,
2.0355344754756666,
7.37985619121683
],
[
3.4480070394807516,
5.766467354641224,
5.366891167088063
],
[
0.1665793865423584,
5.505178313350609,
0.7157836452867719
],
[
3.0258418428829845,
2.2968235167662825,
3.5528675273425243
],
[... | [
[
4.172056299147375,
0,
-0.9709338543244022
],
[
-0.9796350697220314,
7.802001830116891,
-4.209445013046302
],
[
0,
0,
9.44903004
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.800027 | 0 | 0 | 71 | 71 | [
"Dy",
"Ge",
"Ir"
] |
mp-7151 | mp-7151 | CsUCuSe3 | # generated using pymatgen
data_CsUCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34407756
_cell_length_b 8.34407756
_cell_length_c 10.72699600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.22574369
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuSe3
_chemical_formula_sum 'Cs2 U2 Cu2 Se6'
_cell_volume 359.50479151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25685200 0.74314800 0.75000000 1
Cs Cs1 1 0.74314800 0.25685200 0.25000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.53118700 0.46881300 0.75000000 1
Cu Cu5 1 0.46881300 0.53118700 0.25000000 1
Se Se6 1 0.61460000 0.38540000 0.55937200 1
Se Se7 1 0.38540000 0.61460000 0.44062800 1
Se Se8 1 0.05695500 0.94304500 0.25000000 1
Se Se9 1 0.94304500 0.05695500 0.75000000 1
Se Se10 1 0.61460000 0.38540000 0.94062800 1
Se Se11 1 0.38540000 0.61460000 0.05937200 1
| # generated using pymatgen
data_CsUCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14654400
_cell_length_b 16.16479799
_cell_length_c 10.72699600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuSe3
_chemical_formula_sum 'Cs4 U4 Cu4 Se12'
_cell_volume 719.00958246
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24314800 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25685200 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74314800 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75685200 0.75000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.50000000 1.0
U U6 1 0.50000000 0.50000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46881300 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03118700 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96881300 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53118700 0.75000000 1.0
Se Se12 1 0.00000000 0.38540000 0.44062800 1.0
Se Se13 1 0.50000000 0.11460000 0.55937200 1.0
Se Se14 1 0.50000000 0.44304500 0.75000000 1.0
Se Se15 1 0.00000000 0.05695500 0.25000000 1.0
Se Se16 1 0.00000000 0.38540000 0.05937200 1.0
Se Se17 1 0.50000000 0.11460000 0.94062800 1.0
Se Se18 1 0.50000000 0.88540000 0.44062800 1.0
Se Se19 1 0.00000000 0.61460000 0.55937200 1.0
Se Se20 1 0.00000000 0.94304500 0.75000000 1.0
Se Se21 1 0.50000000 0.55695500 0.25000000 1.0
Se Se22 1 0.50000000 0.88540000 0.05937200 1.0
Se Se23 1 0.00000000 0.61460000 0.94062800 1.0
| [
[
2.073271999182093,
3.930438302584837,
2.681749000000002
],
[
-7.627334705539463e-16,
4.151960694291216,
8.045247
],
[
0,
0,
0
],
[
0,
0,
5.363498
],
[
-1.5840538109719998e-15,
7.578267441844907,
2.681749000000002
],
[
2.0732719991... | [
[
4.146543998364189,
0,
1.1746203156770546e-15
],
[
-2.0732719991820963,
8.082398996876053,
5.109273937845629e-16
],
[
0,
0,
10.726996
]
] | [
55,
55,
92,
92,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.315334 | 0 | 0 | 63 | 63 | [
"Cs",
"Cu",
"Se",
"U"
] |
mvc-3021 | mvc-3021 | Ba2Ca2Tl2Co3O10 | # generated using pymatgen
data_Ba2Ca2Tl2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90250200
_cell_length_b 3.93341803
_cell_length_c 18.62464678
_cell_angle_alpha 95.92438308
_cell_angle_beta 95.85879194
_cell_angle_gamma 90.94943835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Co3O10
_chemical_formula_sum 'Ba2 Ca2 Tl2 Co3 O10'
_cell_volume 282.77302755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15798500 0.19380400 0.28442700 1
Ba Ba1 1 0.84093500 0.92002600 0.71459800 1
Ca Ca2 1 0.94560400 0.02440100 0.90963100 1
Ca Ca3 1 0.06045900 0.10517500 0.08949900 1
Tl Tl4 1 0.71846400 0.81606400 0.43666500 1
Tl Tl5 1 0.27174200 0.38175000 0.56205300 1
Co Co6 1 0.39759400 0.48101000 0.82648800 1
Co Co7 1 0.60514800 0.64215700 0.17259000 1
Co Co8 1 0.50451500 0.56733000 0.99967500 1
O O9 1 0.89840200 0.48243700 0.82826600 1
O O10 1 0.32306100 0.38843900 0.67653200 1
O O11 1 0.39850700 0.98223100 0.82834600 1
O O12 1 0.77208900 0.71894700 0.54991300 1
O O13 1 0.50532500 0.06786000 0.99997600 1
O O14 1 0.60472200 0.14121900 0.17107800 1
O O15 1 0.67466900 0.70156400 0.32244300 1
O O16 1 0.10463700 0.64165100 0.17052500 1
O O17 1 0.22924000 0.16598300 0.44899400 1
O O18 1 0.00486500 0.56782400 0.99926500 1
| # generated using pymatgen
data_Ba2Ca2Tl2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90250200
_cell_length_b 3.93341803
_cell_length_c 18.62464678
_cell_angle_alpha 95.92438308
_cell_angle_beta 95.85879194
_cell_angle_gamma 90.94943835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Co3O10
_chemical_formula_sum 'Ba2 Ca2 Tl2 Co3 O10'
_cell_volume 282.77302754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15798500 0.19380400 0.28442700 1.0
Ba Ba1 1 0.84093500 0.92002600 0.71459800 1.0
Ca Ca2 1 0.94560400 0.02440100 0.90963100 1.0
Ca Ca3 1 0.06045900 0.10517500 0.08949900 1.0
Tl Tl4 1 0.71846400 0.81606400 0.43666500 1.0
Tl Tl5 1 0.27174200 0.38175000 0.56205300 1.0
Co Co6 1 0.39759400 0.48101000 0.82648800 1.0
Co Co7 1 0.60514800 0.64215700 0.17259000 1.0
Co Co8 1 0.50451500 0.56733000 0.99967500 1.0
O O9 1 0.89840200 0.48243700 0.82826600 1.0
O O10 1 0.32306100 0.38843900 0.67653200 1.0
O O11 1 0.39850700 0.98223100 0.82834600 1.0
O O12 1 0.77208900 0.71894700 0.54991300 1.0
O O13 1 0.50532500 0.06786000 0.99997600 1.0
O O14 1 0.60472200 0.14121900 0.17107800 1.0
O O15 1 0.67466900 0.70156400 0.32244300 1.0
O O16 1 0.10463700 0.64165100 0.17052500 1.0
O O17 1 0.22924000 0.16598300 0.44899400 1.0
O O18 1 0.00486500 0.56782400 0.99926500 1.0
| [
[
0.592544526742483,
0.7579560536626526,
5.155735433675659
],
[
3.166000573938506,
3.5981676138110443,
12.600621439818696
],
[
3.6683303113191688,
0.09543087689326529,
16.5549623647275
],
[
0.22343634961501524,
0.4113332436067857,
1.600102943096732
],
... | [
[
3.882117241447732,
0,
-0.39835610157025575
],
[
-0.10717924112834036,
3.910941227542531,
-0.4059910389508126
],
[
0,
0,
18.62464678
]
] | [
56,
56,
20,
20,
81,
81,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.983395 | 0 | 0.058034 | 1 | 1 | [
"Ba",
"Ca",
"Co",
"O",
"Tl"
] |
mp-1104755 | mp-1104755 | Cu4NiGe2S7 | # generated using pymatgen
data_Cu4NiGe2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30430500
_cell_length_b 6.42453109
_cell_length_c 8.34769136
_cell_angle_alpha 97.87936058
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.38189164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4NiGe2S7
_chemical_formula_sum 'Cu4 Ni1 Ge2 S7'
_cell_volume 256.14763070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.12201200 0.28253200 0.43153300 1
Cu Cu1 1 0.83947900 0.71746800 0.56846700 1
Cu Cu2 1 0.70531500 0.42034100 0.13909800 1
Cu Cu3 1 0.28497400 0.57965900 0.86090200 1
Ni Ni4 1 0.00020000 0.00000000 0.00000000 1
Ge Ge5 1 0.43200400 0.85039500 0.27882200 1
Ge Ge6 1 0.58160900 0.14960500 0.72117800 1
S S7 1 0.24844600 0.00000000 0.50000000 1
S S8 1 0.82164000 0.13772300 0.20798700 1
S S9 1 0.68391700 0.86227700 0.79201300 1
S S10 1 0.52091700 0.56208000 0.35419100 1
S S11 1 0.95883700 0.43792000 0.64580900 1
S S12 1 0.09665400 0.71765700 0.07327900 1
S S13 1 0.37899800 0.28234300 0.92672100 1
| # generated using pymatgen
data_Cu4NiGe2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70310800
_cell_length_b 5.30430500
_cell_length_c 8.34769136
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.65655220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4NiGe2S7
_chemical_formula_sum 'Cu8 Ni2 Ge4 S14'
_cell_volume 512.29526153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.85873400 0.98074600 0.56846700 1.0
Cu Cu1 1 0.64126600 0.48074600 0.43153300 1.0
Cu Cu2 1 0.78982950 0.49514450 0.86090200 1.0
Cu Cu3 1 0.71017050 0.99514450 0.13909800 1.0
Cu Cu4 1 0.35873400 0.48074600 0.56846700 1.0
Cu Cu5 1 0.14126600 0.98074600 0.43153300 1.0
Cu Cu6 1 0.28982950 0.99514450 0.86090200 1.0
Cu Cu7 1 0.21017050 0.49514450 0.13909800 1.0
Ni Ni8 1 0.00000000 0.00020000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.50020000 0.00000000 1.0
Ge Ge10 1 0.57480250 0.00680650 0.72117800 1.0
Ge Ge11 1 0.92519750 0.50680650 0.27882200 1.0
Ge Ge12 1 0.07480250 0.50680650 0.72117800 1.0
Ge Ge13 1 0.42519750 0.00680650 0.27882200 1.0
S S14 1 0.00000000 0.24844600 0.50000000 1.0
S S15 1 0.93113850 0.75277850 0.79201300 1.0
S S16 1 0.56886150 0.25277850 0.20798700 1.0
S S17 1 0.71896000 0.23987700 0.64580900 1.0
S S18 1 0.78104000 0.73987700 0.35419100 1.0
S S19 1 0.64117150 0.73782550 0.92672100 1.0
S S20 1 0.85882850 0.23782550 0.07327900 1.0
S S21 1 0.50000000 0.74844600 0.50000000 1.0
S S22 1 0.43113850 0.25277850 0.79201300 1.0
S S23 1 0.06886150 0.75277850 0.20798700 1.0
S S24 1 0.21896000 0.73987700 0.64580900 1.0
S S25 1 0.28104000 0.23987700 0.35419100 1.0
S S26 1 0.14117150 0.23782550 0.92672100 1.0
S S27 1 0.35882850 0.73782550 0.07327900 1.0
| [
[
-0.10212922937523185,
1.634417919874037,
3.3534714740992686
],
[
2.5500177494071425,
4.150476958844257,
4.113495502271226
],
[
2.6263972374387383,
2.4316284982153262,
0.7909426046540702
],
[
-0.025755342016827203,
3.3532663805029674,
6.676024371716425
... | [
[
5.304305,
0,
3.247950069975651e-16
],
[
-2.652152998723089,
5.784894878718293,
-0.8807243836295058
],
[
0,
0,
8.34769136
]
] | [
29,
29,
29,
29,
28,
32,
32,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.567621 | 0 | 0.01158 | 5 | 5 | [
"Cu",
"Ge",
"Ni",
"S"
] |
mp-1782 | mp-1782 | ScSe | # generated using pymatgen
data_ScSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87477121
_cell_length_b 3.87477121
_cell_length_c 3.87477121
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSe
_chemical_formula_sum 'Sc1 Se1'
_cell_volume 41.13610764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ScSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47975400
_cell_length_b 5.47975400
_cell_length_c 5.47975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSe
_chemical_formula_sum 'Sc4 Se4'
_cell_volume 164.54443022
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.2371002011417116,
1.5818687224210937,
3.8747712100000005
]
] | [
[
3.3556503017125676,
0,
1.9373856050000005
],
[
1.1185501005708558,
3.1637374448421873,
1.9373856050000002
],
[
0,
0,
3.8747712099999996
]
] | [
21,
34
] | [
1,
1,
1
] | -1.824887 | 0 | 0 | 225 | 225 | [
"Sc",
"Se"
] |
mp-1111193 | mp-1111193 | K2ScTlBr6 | # generated using pymatgen
data_K2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23217816
_cell_length_b 8.23217816
_cell_length_c 8.23217816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlBr6
_chemical_formula_sum 'K2 Sc1 Tl1 Br6'
_cell_volume 394.48390117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.77162000 0.22838000 0.22838000 1
Br Br5 1 0.22838000 0.22838000 0.77162000 1
Br Br6 1 0.22838000 0.77162000 0.77162000 1
Br Br7 1 0.22838000 0.77162000 0.22838000 1
Br Br8 1 0.77162000 0.22838000 0.77162000 1
Br Br9 1 0.77162000 0.77162000 0.22838000 1
| # generated using pymatgen
data_K2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64205800
_cell_length_b 11.64205800
_cell_length_c 11.64205800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlBr6
_chemical_formula_sum 'K8 Sc4 Tl4 Br24'
_cell_volume 1577.93560541
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22838000 0.00000000 1.0
Br Br17 1 0.72838000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77162000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72838000 1.0
Br Br20 1 0.00000000 0.50000000 0.27162000 1.0
Br Br21 1 0.77162000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72838000 0.50000000 1.0
Br Br23 1 0.72838000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27162000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22838000 1.0
Br Br26 1 0.00000000 0.00000000 0.77162000 1.0
Br Br27 1 0.77162000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22838000 0.50000000 1.0
Br Br29 1 0.22838000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77162000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22838000 1.0
Br Br32 1 0.50000000 0.50000000 0.77162000 1.0
Br Br33 1 0.27162000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72838000 0.00000000 1.0
Br Br35 1 0.22838000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27162000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72838000 1.0
Br Br38 1 0.50000000 0.00000000 0.27162000 1.0
Br Br39 1 0.27162000 0.50000000 0.00000000 1.0
| [
[
2.376425138346479,
1.6803863303069744,
4.116089079999999
],
[
7.129275415039436,
5.041158990920925,
12.348267239999998
],
[
0,
0,
0
],
[
4.752850276692957,
3.360772660613951,
8.23217816
],
[
3.461881084537615,
5.186478800765872,
5.9961539... | [
[
7.129275415039438,
0,
4.116089079999999
],
[
2.376425138346478,
6.7215453212279,
4.116089079999999
],
[
0,
0,
8.23217816
]
] | [
19,
19,
21,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.843308 | 3.0664 | 0.025814 | 225 | 225 | [
"Br",
"K",
"Sc",
"Tl"
] |
mp-1101316 | mp-1101316 | TaOF3 | # generated using pymatgen
data_TaOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20456112
_cell_length_b 5.20456112
_cell_length_c 5.20456112
_cell_angle_alpha 136.31064824
_cell_angle_beta 133.54731251
_cell_angle_gamma 65.66639405
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaOF3
_chemical_formula_sum 'Ta1 O1 F3'
_cell_volume 69.52963686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.50000000 0.50000000 1
F F2 1 0.78233800 0.78233800 0.00000000 1
F F3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.21766200 0.21766200 0.00000000 1
| # generated using pymatgen
data_TaOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87314800
_cell_length_b 4.10498800
_cell_length_c 8.74629201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaOF3
_chemical_formula_sum 'Ta2 O2 F6'
_cell_volume 139.05927401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
F F4 1 0.00000000 0.00000000 0.21766200 1.0
F F5 1 0.00000000 0.50000000 0.00000000 1.0
F F6 1 0.50000000 0.50000000 0.28233800 1.0
F F7 1 0.50000000 0.50000000 0.71766200 1.0
F F8 1 0.50000000 0.00000000 0.50000000 1.0
F F9 1 0.00000000 0.00000000 0.78233800 1.0
| [
[
0,
0,
0
],
[
1.7975201910973373,
3.7251088264079576e-17,
-0.7205831147258384
],
[
0.6412490811298421,
0.808843856736808,
1.5996186248838042
],
[
-0.3244815322367142,
1.858027254956787,
4.395130405671901
],
[
2.3048282365914043,
2.907210653176... | [
[
3.595040382194675,
0,
-1.4411662294516772
],
[
-0.6489630644734284,
3.716054509913574,
-1.6188614286561969
],
[
0,
0,
5.20456112
]
] | [
73,
8,
9,
9,
9
] | [
1,
1,
1
] | -3.450396 | 2.8024 | 0.061259 | 71 | 71 | [
"F",
"O",
"Ta"
] |
mp-1228913 | mp-1228913 | Al2CoNi | # generated using pymatgen
data_Al2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86595100
_cell_length_b 2.86595100
_cell_length_c 5.78369900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CoNi
_chemical_formula_sum 'Al2 Co1 Ni1'
_cell_volume 47.50542466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.75349200 1
Al Al1 1 0.00000000 0.00000000 0.24650800 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Al2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86595100
_cell_length_b 2.86595100
_cell_length_c 5.78369900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CoNi
_chemical_formula_sum 'Al2 Co1 Ni1'
_cell_volume 47.50542466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.75349200 1.0
Al Al1 1 0.00000000 0.00000000 0.24650800 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
4.357970926908001
],
[
0,
0,
1.4257280730920001
],
[
1.4329755,
1.4329755,
1.754888859331578e-16
],
[
1.4329755,
1.4329755,
2.8918495
]
] | [
[
2.865951,
0,
1.754888859331578e-16
],
[
-1.754888859331578e-16,
2.865951,
1.754888859331578e-16
],
[
0,
0,
5.783699
]
] | [
13,
13,
27,
28
] | [
1,
1,
1
] | -0.624056 | 0 | 0.011085 | 123 | 123 | [
"Al",
"Co",
"Ni"
] |
mp-756021 | mp-756021 | Li5Cu2Ni3O10 | # generated using pymatgen
data_Li5Cu2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03398540
_cell_length_b 5.13041967
_cell_length_c 7.66011785
_cell_angle_alpha 106.90279254
_cell_angle_beta 102.89785243
_cell_angle_gamma 101.21836149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cu2Ni3O10
_chemical_formula_sum 'Li5 Cu2 Ni3 O10'
_cell_volume 177.22848205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20456400 0.90055500 0.40433700 1
Li Li1 1 0.38477000 0.28758500 0.78431300 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61523000 0.71241500 0.21568700 1
Li Li4 1 0.79543600 0.09944500 0.59566300 1
Cu Cu5 1 0.09795100 0.69798900 0.69615400 1
Cu Cu6 1 0.90204900 0.30201100 0.30384600 1
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1
Ni Ni8 1 0.69819900 0.89686100 0.89754700 1
Ni Ni9 1 0.30180100 0.10313900 0.10245300 1
O O10 1 0.04493600 0.12031400 0.86310400 1
O O11 1 0.33153000 0.70193900 0.93219100 1
O O12 1 0.13275600 0.29801500 0.52999900 1
O O13 1 0.22104100 0.48095600 0.23955500 1
O O14 1 0.42959600 0.89483700 0.66184100 1
O O15 1 0.57040400 0.10516300 0.33815900 1
O O16 1 0.77895900 0.51904400 0.76044500 1
O O17 1 0.86724400 0.70198500 0.47000100 1
O O18 1 0.66847000 0.29806100 0.06780900 1
O O19 1 0.95506400 0.87968600 0.13689600 1
| # generated using pymatgen
data_Li5Cu2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03398540
_cell_length_b 5.13041967
_cell_length_c 7.76036942
_cell_angle_alpha 104.35403010
_cell_angle_beta 107.44147244
_cell_angle_gamma 101.21836149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cu2Ni3O10
_chemical_formula_sum 'Li5 Cu2 Ni3 O10'
_cell_volume 177.22848185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19977300 0.50378200 0.40433700 1.0
Li Li1 1 0.39954300 0.49672800 0.78431300 1.0
Li Li2 1 1.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.60045700 0.50327200 0.21568700 1.0
Li Li4 1 0.80022700 0.49621800 0.59566300 1.0
Cu Cu5 1 0.59820300 0.99816500 0.69615400 1.0
Cu Cu6 1 0.40179700 0.00183500 0.30384600 1.0
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.19934800 0.00068600 0.89754700 1.0
Ni Ni9 1 0.80065200 0.99931400 0.10245300 1.0
O O10 1 0.81816800 0.74279000 0.86310400 1.0
O O11 1 0.60066100 0.23025200 0.93219100 1.0
O O12 1 0.39724300 0.23198400 0.52999900 1.0
O O13 1 0.01851400 0.75859900 0.23955500 1.0
O O14 1 0.23224500 0.76700400 0.66184100 1.0
O O15 1 0.76775500 0.23299600 0.33815900 1.0
O O16 1 0.98148600 0.24140100 0.76044500 1.0
O O17 1 0.60275700 0.76801600 0.47000100 1.0
O O18 1 0.39933900 0.76974800 0.06780900 1.0
O O19 1 0.18183200 0.25721000 0.13689600 1.0
| [
[
-0.22594334260250595,
4.246140857909295,
1.5240849083734576
],
[
1.4953514111688255,
1.3559709497163912,
5.146601651147133
],
[
1.7707233927894188,
2.357513343387853,
2.522400222795645
],
[
2.0460953744100125,
3.3590557370593146,
-0.10180120555584389
]... | [
[
4.9069757404757475,
0,
-1.1236539012505817
],
[
-1.3655289548969098,
4.715026686775706,
-1.4916635031581287
],
[
0,
0,
7.66011785
]
] | [
3,
3,
3,
3,
3,
29,
29,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.44778 | 0 | 0.031179 | 2 | 2 | [
"Cu",
"Li",
"Ni",
"O"
] |
mp-1210791 | mp-1210791 | LuPPd | # generated using pymatgen
data_LuPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95764400
_cell_length_b 6.78868600
_cell_length_c 7.69686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuPPd
_chemical_formula_sum 'Lu4 P4 Pd4'
_cell_volume 206.79309559
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.53029500 0.18492700 1
Lu Lu1 1 0.75000000 0.46970500 0.81507300 1
Lu Lu2 1 0.75000000 0.96970500 0.68492700 1
Lu Lu3 1 0.25000000 0.03029500 0.31507300 1
P P4 1 0.25000000 0.75038700 0.87564400 1
P P5 1 0.75000000 0.24961300 0.12435600 1
P P6 1 0.75000000 0.74961300 0.37564400 1
P P7 1 0.25000000 0.25038700 0.62435600 1
Pd Pd8 1 0.25000000 0.64599500 0.56221900 1
Pd Pd9 1 0.75000000 0.35400500 0.43778100 1
Pd Pd10 1 0.75000000 0.85400500 0.06221900 1
Pd Pd11 1 0.25000000 0.14599500 0.93778100 1
| # generated using pymatgen
data_LuPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95764400
_cell_length_b 6.78868600
_cell_length_c 7.69686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuPPd
_chemical_formula_sum 'Lu4 P4 Pd4'
_cell_volume 206.79309559
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.53029500 0.81507300 1.0
Lu Lu1 1 0.75000000 0.46970500 0.18492700 1.0
Lu Lu2 1 0.75000000 0.96970500 0.31507300 1.0
Lu Lu3 1 0.25000000 0.03029500 0.68492700 1.0
P P4 1 0.25000000 0.75038700 0.12435600 1.0
P P5 1 0.75000000 0.24961300 0.87564400 1.0
P P6 1 0.75000000 0.74961300 0.62435600 1.0
P P7 1 0.25000000 0.25038700 0.37564400 1.0
Pd Pd8 1 0.25000000 0.64599500 0.43778100 1.0
Pd Pd9 1 0.75000000 0.35400500 0.56221900 1.0
Pd Pd10 1 0.75000000 0.85400500 0.93778100 1.0
Pd Pd11 1 0.25000000 0.14599500 0.06221900 1.0
| [
[
0.9894109999999998,
3.6000062423699997,
1.4233572292200003
],
[
2.968233,
3.18867975763,
6.27350277078
],
[
2.9682329999999997,
6.58302275763,
5.27178722922
],
[
0.989411,
0.20566324237,
2.42507277078
],
[
0.9894109999999997,
5.094141721482,
... | [
[
3.957644,
0,
2.4233580283823637e-16
],
[
-4.1568712901582244e-16,
6.788686,
4.1568712901582244e-16
],
[
0,
0,
7.69686
]
] | [
71,
71,
71,
71,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.26347 | 0 | 0 | 62 | 62 | [
"Lu",
"P",
"Pd"
] |
mp-503 | mp-503 | ThS | # generated using pymatgen
data_ThS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04426047
_cell_length_b 4.04426047
_cell_length_c 4.04426047
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThS
_chemical_formula_sum 'Th1 S1'
_cell_volume 46.77376789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
S S1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ThS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71944801
_cell_length_b 5.71944801
_cell_length_c 5.71944801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThS
_chemical_formula_sum 'Th4 S4'
_cell_volume 187.09507219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.00000000 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.50000000 0.00000000 0.50000000 1.0
S S7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.334954871027463,
1.6510624230680784,
4.044260469999999
],
[
0,
0,
0
]
] | [
[
3.502432306541194,
0,
2.0221302349999997
],
[
1.1674774355137303,
3.3021248461361576,
2.022130235
],
[
0,
0,
4.044260469999999
]
] | [
90,
16
] | [
1,
1,
1
] | -2.0957 | 0 | 0 | 225 | 225 | [
"Th",
"S"
] |
mp-20098 | mp-20098 | Ba2PbO4 | # generated using pymatgen
data_Ba2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39708445
_cell_length_b 7.39708445
_cell_length_c 7.39708445
_cell_angle_alpha 145.43391059
_cell_angle_beta 145.43391059
_cell_angle_gamma 49.68836752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PbO4
_chemical_formula_sum 'Ba2 Pb1 O4'
_cell_volume 129.67285667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35595100 0.35595100 0.00000000 1
Ba Ba1 1 0.64404900 0.64404900 0.00000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.83716200 0.83716200 0.00000000 1
O O6 1 0.16283800 0.16283800 0.00000000 1
| # generated using pymatgen
data_Ba2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39523400
_cell_length_b 4.39523400
_cell_length_c 13.42502401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PbO4
_chemical_formula_sum 'Ba4 Pb2 O8'
_cell_volume 259.34571371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.64404900 1.0
Ba Ba1 1 0.50000000 0.50000000 0.85595100 1.0
Ba Ba2 1 0.50000000 0.50000000 0.14404900 1.0
Ba Ba3 1 0.00000000 0.00000000 0.35595100 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.66283800 1.0
O O9 1 0.00000000 0.00000000 0.83716200 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.16283800 1.0
O O13 1 0.50000000 0.50000000 0.33716200 1.0
| [
[
1.3492319854510841,
1.4868327883984398,
4.336404503018116
],
[
2.4412672277863674,
2.690238742229202,
0.4490993892484189
],
[
0,
0,
0
],
[
2.0983918652687263,
6.038081113281719e-18,
-0.6528951394404285
],
[
3.993641471887452,
2.08853576531382... | [
[
4.196783730537453,
0,
-1.305790278880857
],
[
-0.4062845173000013,
4.177071530627641,
-1.3057902788526086
],
[
0,
0,
7.39708445
]
] | [
56,
56,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.369041 | 1.2806 | 0 | 139 | 139 | [
"Ba",
"Pb",
"O"
] |
mvc-16422 | mvc-16422 | CaTa2Bi2O9 | # generated using pymatgen
data_CaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93784200
_cell_length_b 3.95475735
_cell_length_c 13.05467051
_cell_angle_alpha 94.28859759
_cell_angle_beta 96.40472039
_cell_angle_gamma 90.02396284
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTa2Bi2O9
_chemical_formula_sum 'Ca1 Ta2 Bi2 O9'
_cell_volume 201.46069011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Ta Ta1 1 0.06162500 0.04890300 0.16016400 1
Ta Ta2 1 0.93837500 0.95109700 0.83983600 1
Bi Bi3 1 0.25609800 0.23635200 0.59903000 1
Bi Bi4 1 0.74390200 0.76364800 0.40097000 1
O O5 1 0.10743400 0.06742400 0.30815300 1
O O6 1 0.89256600 0.93257600 0.69184700 1
O O7 1 0.55025200 0.03787900 0.14245500 1
O O8 1 0.75549200 0.24717500 0.49767500 1
O O9 1 0.24450800 0.75282500 0.50232500 1
O O10 1 0.04353900 0.53826900 0.14180300 1
O O11 1 0.44974800 0.96212100 0.85754500 1
O O12 1 0.95646100 0.46173100 0.85819700 1
O O13 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93784200
_cell_length_b 3.95475735
_cell_length_c 13.05467051
_cell_angle_alpha 94.28859759
_cell_angle_beta 96.40472039
_cell_angle_gamma 90.02396284
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTa2Bi2O9
_chemical_formula_sum 'Ca1 Ta2 Bi2 O9'
_cell_volume 201.46069030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta1 1 0.06162500 0.04890300 0.16016400 1.0
Ta Ta2 1 0.93837500 0.95109700 0.83983600 1.0
Bi Bi3 1 0.25609800 0.23635200 0.59903000 1.0
Bi Bi4 1 0.74390200 0.76364800 0.40097000 1.0
O O5 1 0.10743400 0.06742400 0.30815300 1.0
O O6 1 0.89256600 0.93257600 0.69184700 1.0
O O7 1 0.55025200 0.03787900 0.14245500 1.0
O O8 1 0.75549200 0.24717500 0.49767500 1.0
O O9 1 0.24450800 0.75282500 0.50232500 1.0
O O10 1 0.04353900 0.53826900 0.14180300 1.0
O O11 1 0.44974800 0.96212100 0.85754500 1.0
O O12 1 0.95646100 0.46173100 0.85819700 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9392017500055165,
1.9717650410555119,
-0.3675036449505371
],
[
0.23945012208550853,
0.1928504516054754,
2.0493558001986925
],
[
3.6389533779255245,
3.750679630505548,
10.270307419900233
],
[
0.9939397522326399,
0.9320612219671047,
7.637745018180837
]... | [
[
3.9132648737988527,
0,
-0.4392694440272956
],
[
-0.03486137378781975,
3.9435300821110237,
-0.29573784587377855
],
[
0,
0,
13.05467051
]
] | [
20,
73,
73,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.80843 | 2.2347 | 0.041311 | 2 | 2 | [
"Bi",
"Ca",
"O",
"Ta"
] |
mp-753946 | mp-753946 | LiCoS2 | # generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42481046
_cell_length_b 3.42481046
_cell_length_c 5.67328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000898
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoS2
_chemical_formula_sum 'Li1 Co1 S2'
_cell_volume 57.62866824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.33333300 0.66666700 0.70150500 1
S S3 1 0.66666700 0.33333300 0.29849500 1
| # generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42481046
_cell_length_b 3.42481046
_cell_length_c 5.67328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoS2
_chemical_formula_sum 'Li1 Co1 S2'
_cell_volume 57.62867329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
S S2 1 0.33333333 0.66666667 0.70150500 1.0
S S3 1 0.66666667 0.33333333 0.29849500 1.0
| [
[
0,
0,
0
],
[
0,
0,
2.8366445
],
[
1.7124049975706908,
0.9886576652332604,
1.6934484000550003
],
[
-3.4878803531077575e-16,
1.9773153304665207,
3.9798405999450006
]
] | [
[
3.424809995141381,
0,
9.701697122263542e-16
],
[
-1.7124049975706912,
2.9659729956997807,
2.097091583762687e-16
],
[
0,
0,
5.673289
]
] | [
3,
27,
16,
16
] | [
1,
1,
1
] | -1.00875 | 0.6706 | 0.002536 | 164 | 164 | [
"Li",
"Co",
"S"
] |
mp-978531 | mp-978531 | Sc3Pb | # generated using pymatgen
data_Sc3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85690348
_cell_length_b 5.85690348
_cell_length_c 5.85690348
_cell_angle_alpha 135.94630484
_cell_angle_beta 135.94630484
_cell_angle_gamma 64.06335970
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Pb
_chemical_formula_sum 'Sc3 Pb1'
_cell_volume 95.82791843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.50000000 1
Sc Sc1 1 0.25000000 0.75000000 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39315800
_cell_length_b 4.39315800
_cell_length_c 9.93043801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Pb
_chemical_formula_sum 'Sc6 Pb2'
_cell_volume 191.65583727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.75000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.75000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.50000000 0.25000000 1.0
Sc Sc4 1 0.50000000 0.00000000 0.25000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.8877257691066625,
1.0043927948944948,
1.2808373215702415
],
[
0.5181901449192398,
3.0131783846834845,
1.2808373216359579
],
[
1.7029579570129514,
2.0087855897889897,
-1.6476144183969001
],
[
0,
0,
0
]
] | [
[
4.072493581200375,
0,
-1.647614418462617
],
[
-0.6665776671744719,
4.017571179577979,
-1.6476144183311834
],
[
0,
0,
5.85690348
]
] | [
21,
21,
21,
82
] | [
1,
1,
1
] | -0.274782 | 0 | 0.037726 | 139 | 139 | [
"Pb",
"Sc"
] |
mp-1189359 | mp-1189359 | Pr2Cr3Co14 | # generated using pymatgen
data_Pr2Cr3Co14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30760907
_cell_length_b 6.30760907
_cell_length_c 6.30760896
_cell_angle_alpha 83.49242959
_cell_angle_beta 83.49242959
_cell_angle_gamma 83.49242129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Cr3Co14
_chemical_formula_sum 'Pr2 Cr3 Co14'
_cell_volume 246.44374492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64832800 0.64832800 0.64832800 1
Pr Pr1 1 0.35167200 0.35167200 0.35167200 1
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.50000000 0.00000000 1
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.28425200 0.71574800 0.00000000 1
Co Co6 1 0.71574800 0.00000000 0.28425200 1
Co Co7 1 0.00000000 0.28425200 0.71574800 1
Co Co8 1 0.28425200 0.00000000 0.71574800 1
Co Co9 1 0.00000000 0.71574800 0.28425200 1
Co Co10 1 0.71574800 0.28425200 0.00000000 1
Co Co11 1 0.34008500 0.34008500 0.86269100 1
Co Co12 1 0.34008500 0.86269100 0.34008500 1
Co Co13 1 0.86269100 0.34008500 0.34008500 1
Co Co14 1 0.65991500 0.65991500 0.13730900 1
Co Co15 1 0.65991500 0.13730900 0.65991500 1
Co Co16 1 0.13730900 0.65991500 0.65991500 1
Co Co17 1 0.90267800 0.90267800 0.90267800 1
Co Co18 1 0.09732200 0.09732200 0.09732200 1
| # generated using pymatgen
data_Pr2Cr3Co14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39962030
_cell_length_b 8.39962030
_cell_length_c 12.10010400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Cr3Co14
_chemical_formula_sum 'Pr6 Cr9 Co42'
_cell_volume 739.33121663
_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 0.33333333 0.66666667 0.31499467 1.0
Pr Pr1 1 0.33333333 0.66666667 0.01833867 1.0
Pr Pr2 1 0.00000000 0.00000000 0.64832800 1.0
Pr Pr3 1 0.00000000 0.00000000 0.35167200 1.0
Pr Pr4 1 0.66666667 0.33333333 0.98166133 1.0
Pr Pr5 1 0.66666667 0.33333333 0.68500533 1.0
Cr Cr6 1 0.16666667 0.33333333 0.83333333 1.0
Cr Cr7 1 0.83333333 0.16666667 0.16666667 1.0
Cr Cr8 1 0.33333333 0.16666667 0.16666667 1.0
Cr Cr9 1 0.83333333 0.66666667 0.16666667 1.0
Cr Cr10 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr11 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr12 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr13 1 0.16666667 0.83333333 0.83333333 1.0
Cr Cr14 1 0.66666667 0.83333333 0.83333333 1.0
Co Co15 1 0.95091867 0.33333333 0.33333333 1.0
Co Co16 1 0.71574800 0.71574800 0.00000000 1.0
Co Co17 1 0.00000000 0.28425200 0.00000000 1.0
Co Co18 1 0.28425200 0.28425200 0.00000000 1.0
Co Co19 1 0.00000000 0.71574800 0.00000000 1.0
Co Co20 1 0.38241467 0.33333333 0.33333333 1.0
Co Co21 1 0.15913133 0.31826267 0.18095367 1.0
Co Co22 1 0.15913133 0.84086867 0.18095367 1.0
Co Co23 1 0.68173733 0.84086867 0.18095367 1.0
Co Co24 1 0.50753533 0.01507067 0.15237967 1.0
Co Co25 1 0.50753533 0.49246467 0.15237967 1.0
Co Co26 1 0.98492933 0.49246467 0.15237967 1.0
Co Co27 1 0.33333333 0.66666667 0.56934467 1.0
Co Co28 1 0.33333333 0.66666667 0.76398867 1.0
Co Co29 1 0.61758533 0.66666667 0.66666667 1.0
Co Co30 1 0.38241467 0.04908133 0.33333333 1.0
Co Co31 1 0.66666667 0.61758533 0.33333333 1.0
Co Co32 1 0.95091867 0.61758533 0.33333333 1.0
Co Co33 1 0.66666667 0.04908133 0.33333333 1.0
Co Co34 1 0.04908133 0.66666667 0.66666667 1.0
Co Co35 1 0.82579800 0.65159600 0.51428700 1.0
Co Co36 1 0.82579800 0.17420200 0.51428700 1.0
Co Co37 1 0.34840400 0.17420200 0.51428700 1.0
Co Co38 1 0.17420200 0.34840400 0.48571300 1.0
Co Co39 1 0.17420200 0.82579800 0.48571300 1.0
Co Co40 1 0.65159600 0.82579800 0.48571300 1.0
Co Co41 1 0.00000000 0.00000000 0.90267800 1.0
Co Co42 1 0.00000000 0.00000000 0.09732200 1.0
Co Co43 1 0.28425200 0.00000000 0.00000000 1.0
Co Co44 1 0.04908133 0.38241467 0.66666667 1.0
Co Co45 1 0.33333333 0.95091867 0.66666667 1.0
Co Co46 1 0.61758533 0.95091867 0.66666667 1.0
Co Co47 1 0.33333333 0.38241467 0.66666667 1.0
Co Co48 1 0.71574800 0.00000000 0.00000000 1.0
Co Co49 1 0.49246467 0.98492933 0.84762033 1.0
Co Co50 1 0.49246467 0.50753533 0.84762033 1.0
Co Co51 1 0.01507067 0.50753533 0.84762033 1.0
Co Co52 1 0.84086867 0.68173733 0.81904633 1.0
Co Co53 1 0.84086867 0.15913133 0.81904633 1.0
Co Co54 1 0.31826267 0.15913133 0.81904633 1.0
Co Co55 1 0.66666667 0.33333333 0.23601133 1.0
Co Co56 1 0.66666667 0.33333333 0.43065533 1.0
| [
[
2.428270575524672,
2.1924682917082357,
2.7210087512146095
],
[
4.476659517074886,
4.041944148600447,
5.016339548378789
],
[
0,
0,
3.15380448
],
[
3.1334842242761898,
1.9154092374813703e-17,
6.66504379489835
],
[
0.3189808220235894,
3.11720622... | [
[
6.2669684485523796,
0,
0.7148696697966995
],
[
0.6379616440471788,
6.234412440308681,
0.7148696697966995
],
[
0,
0,
6.30760896
]
] | [
59,
59,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | 0.037399 | 0 | 0.069666 | 166 | 166 | [
"Co",
"Cr",
"Pr"
] |
mp-1114635 | mp-1114635 | Rb3TbCl6 | # generated using pymatgen
data_Rb3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15420125
_cell_length_b 8.15420125
_cell_length_c 8.15420125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TbCl6
_chemical_formula_sum 'Rb3 Tb1 Cl6'
_cell_volume 383.37984722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77035300 0.22964700 0.22964700 1
Cl Cl5 1 0.22964700 0.22964700 0.77035300 1
Cl Cl6 1 0.22964700 0.77035300 0.77035300 1
Cl Cl7 1 0.22964700 0.77035300 0.22964700 1
Cl Cl8 1 0.77035300 0.22964700 0.77035300 1
Cl Cl9 1 0.77035300 0.77035300 0.22964700 1
| # generated using pymatgen
data_Rb3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53178200
_cell_length_b 11.53178200
_cell_length_c 11.53178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TbCl6
_chemical_formula_sum 'Rb12 Tb4 Cl24'
_cell_volume 1533.51938813
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22964700 0.00000000 1.0
Cl Cl17 1 0.72964700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77035300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72964700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27035300 1.0
Cl Cl21 1 0.77035300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72964700 0.50000000 1.0
Cl Cl23 1 0.72964700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27035300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22964700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77035300 1.0
Cl Cl27 1 0.77035300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22964700 0.50000000 1.0
Cl Cl29 1 0.22964700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77035300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22964700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77035300 1.0
Cl Cl33 1 0.27035300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72964700 0.00000000 1.0
Cl Cl35 1 0.22964700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27035300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72964700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27035300 1.0
Cl Cl39 1 0.27035300 0.50000000 0.00000000 1.0
| [
[
2.353915143356941,
1.664469360205397,
4.077100624999998
],
[
7.061745430070824,
4.993408080616192,
12.231301874999998
],
[
4.707830286713881,
3.328938720410794,
8.154201249999998
],
[
0,
0,
0
],
[
3.435054245209924,
5.128915860169233,
5.9... | [
[
7.0617454300708244,
0,
4.077100624999999
],
[
2.353915143356941,
6.657877440821588,
4.077100625
],
[
0,
0,
8.15420125
]
] | [
37,
37,
37,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.447211 | 4.7116 | 0.056193 | 225 | 225 | [
"Cl",
"Rb",
"Tb"
] |
mp-19787 | mp-19787 | Sr(GeRu)2 | # generated using pymatgen
data_Sr(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03538140
_cell_length_b 6.03538140
_cell_length_c 6.03538140
_cell_angle_alpha 137.76043565
_cell_angle_beta 137.76043565
_cell_angle_gamma 61.27010120
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GeRu)2
_chemical_formula_sum 'Sr1 Ge2 Ru2'
_cell_volume 98.23449563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.64035500 0.64035500 0.00000000 1
Ge Ge2 1 0.35964500 0.35964500 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Sr(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34932400
_cell_length_b 4.34932400
_cell_length_c 10.38605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GeRu)2
_chemical_formula_sum 'Sr2 Ge4 Ru4'
_cell_volume 196.46899107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.85964500 1.0
Ge Ge3 1 0.00000000 0.00000000 0.64035500 1.0
Ge Ge4 1 0.00000000 0.00000000 0.35964500 1.0
Ge Ge5 1 0.50000000 0.50000000 0.14035500 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.210405712623907,
2.5689533478219193,
-0.3128646281722227
],
[
1.2414385185039942,
1.4428109826227857,
3.213958732896598
],
[
2.8915492387181545,
1.0029410826111762,
1.4505470523458968
],
[
0.5602949924097469,
3.008823247833529,... | [
[
4.057176361872358,
0,
-1.5671436476703946
],
[
-0.6053321307444566,
4.011764330444706,
-1.5671436476052285
],
[
0,
0,
6.0353814
]
] | [
38,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.499776 | 0 | 0 | 139 | 139 | [
"Sr",
"Ge",
"Ru"
] |
mp-21873 | mp-21873 | NiAs2 | # generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78725300
_cell_length_b 5.78725300
_cell_length_c 5.78725300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAs2
_chemical_formula_sum 'Ni4 As8'
_cell_volume 193.82839795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
As As4 1 0.37665100 0.37665100 0.37665100 1
As As5 1 0.12334900 0.62334900 0.87665100 1
As As6 1 0.87665100 0.12334900 0.62334900 1
As As7 1 0.62334900 0.87665100 0.12334900 1
As As8 1 0.62334900 0.62334900 0.62334900 1
As As9 1 0.87665100 0.37665100 0.12334900 1
As As10 1 0.12334900 0.87665100 0.37665100 1
As As11 1 0.37665100 0.12334900 0.87665100 1
| # generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78725300
_cell_length_b 5.78725300
_cell_length_c 5.78725300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAs2
_chemical_formula_sum 'Ni4 As8'
_cell_volume 193.82839795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
As As4 1 0.37665100 0.37665100 0.37665100 1.0
As As5 1 0.12334900 0.62334900 0.87665100 1.0
As As6 1 0.87665100 0.12334900 0.62334900 1.0
As As7 1 0.62334900 0.87665100 0.12334900 1.0
As As8 1 0.62334900 0.62334900 0.62334900 1.0
As As9 1 0.87665100 0.37665100 0.12334900 1.0
As As10 1 0.12334900 0.87665100 0.37665100 1.0
As As11 1 0.37665100 0.12334900 0.87665100 1.0
| [
[
0,
0,
0
],
[
2.8936265,
0,
2.8936265
],
[
2.8936265,
2.8936265,
3.5436704311529584e-16
],
[
-1.7718352155764792e-16,
2.8936265,
2.8936265
],
[
2.179774629703,
2.179774629703,
2.179774629703
],
[
0.7138518702969997,
3.607478370... | [
[
5.787253,
0,
3.5436704311529584e-16
],
[
-3.5436704311529584e-16,
5.787253,
3.5436704311529584e-16
],
[
0,
0,
5.787253
]
] | [
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.239772 | 0 | 0.018216 | 205 | 205 | [
"Ni",
"As"
] |
mp-973540 | mp-973540 | LuAlB4 | # generated using pymatgen
data_LuAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89290011
_cell_length_b 5.89290011
_cell_length_c 3.50862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.71956384
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlB4
_chemical_formula_sum 'Lu2 Al2 B8'
_cell_volume 118.36517566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19932700 0.80067300 0.00000000 1
Lu Lu1 1 0.80067300 0.19932700 0.00000000 1
Al Al2 1 0.68091900 0.68091900 0.00000000 1
Al Al3 1 0.31908100 0.31908100 0.00000000 1
B B4 1 0.88273900 0.56328300 0.50000000 1
B B5 1 0.40725200 0.59274800 0.50000000 1
B B6 1 0.87904700 0.87904700 0.50000000 1
B B7 1 0.56328300 0.88273900 0.50000000 1
B B8 1 0.43671700 0.11726100 0.50000000 1
B B9 1 0.12095300 0.12095300 0.50000000 1
B B10 1 0.59274800 0.40725200 0.50000000 1
B B11 1 0.11726100 0.43671700 0.50000000 1
| # generated using pymatgen
data_LuAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27877000
_cell_length_b 9.26955199
_cell_length_c 3.50862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlB4
_chemical_formula_sum 'Lu4 Al4 B16'
_cell_volume 236.73035103
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.30067300 0.00000000 1.0
Lu Lu1 1 0.50000000 0.69932700 0.00000000 1.0
Lu Lu2 1 0.00000000 0.80067300 0.00000000 1.0
Lu Lu3 1 0.00000000 0.19932700 0.00000000 1.0
Al Al4 1 0.68091900 0.00000000 0.00000000 1.0
Al Al5 1 0.31908100 0.00000000 0.00000000 1.0
Al Al6 1 0.18091900 0.50000000 0.00000000 1.0
Al Al7 1 0.81908100 0.50000000 0.00000000 1.0
B B8 1 0.72301100 0.84027200 0.50000000 1.0
B B9 1 0.50000000 0.09274800 0.50000000 1.0
B B10 1 0.87904700 0.00000000 0.50000000 1.0
B B11 1 0.72301100 0.15972800 0.50000000 1.0
B B12 1 0.27698900 0.84027200 0.50000000 1.0
B B13 1 0.12095300 0.00000000 0.50000000 1.0
B B14 1 0.50000000 0.90725200 0.50000000 1.0
B B15 1 0.27698900 0.15972800 0.50000000 1.0
B B16 1 0.22301100 0.34027200 0.50000000 1.0
B B17 1 0.00000000 0.59274800 0.50000000 1.0
B B18 1 0.37904700 0.50000000 0.50000000 1.0
B B19 1 0.22301100 0.65972800 0.50000000 1.0
B B20 1 0.77698900 0.34027200 0.50000000 1.0
B B21 1 0.62095300 0.50000000 0.50000000 1.0
B B22 1 0.00000000 0.40725200 0.50000000 1.0
B B23 1 0.77698900 0.65972800 0.50000000 1.0
| [
[
3.5086269999999997,
4.583664789478763,
0.055578815830550694
],
[
3.508627,
1.14110023878966,
4.439702935119725
],
[
-2.3868986266010515e-16,
3.898101278283507,
3.060922754575311
],
[
-1.118508957268765e-16,
1.8266637499849172,
1.434358996374965
],
[
... | [
[
3.508627,
0,
2.1484144124759902e-16
],
[
-3.5054075838698163e-16,
5.724765028268424,
-1.3976183590497238
],
[
0,
0,
5.89290011
]
] | [
71,
71,
13,
13,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.496697 | 0 | 0.002735 | 65 | 65 | [
"Al",
"B",
"Lu"
] |
mp-11765 | mp-11765 | Ti5Se4 | # generated using pymatgen
data_Ti5Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10113761
_cell_length_b 7.10113761
_cell_length_c 7.10113761
_cell_angle_alpha 93.46671206
_cell_angle_beta 93.46671206
_cell_angle_gamma 151.52950848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Se4
_chemical_formula_sum 'Ti5 Se4'
_cell_volume 165.45889835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ti Ti1 1 0.37249300 0.30664900 0.67914200 1
Ti Ti2 1 0.30664900 0.62750700 0.93415600 1
Ti Ti3 1 0.69335100 0.37249300 0.06584400 1
Ti Ti4 1 0.62750700 0.69335100 0.32085800 1
Se Se5 1 0.27211500 0.05791700 0.33003200 1
Se Se6 1 0.05791700 0.72788500 0.78580300 1
Se Se7 1 0.94208300 0.27211500 0.21419700 1
Se Se8 1 0.72788500 0.94208300 0.66996800 1
| # generated using pymatgen
data_Ti5Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73416200
_cell_length_b 9.73416200
_cell_length_c 3.49239200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Se4
_chemical_formula_sum 'Ti10 Se8'
_cell_volume 330.91779636
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ti Ti1 1 0.30664900 0.37249300 0.00000000 1.0
Ti Ti2 1 0.12750700 0.80664900 0.50000000 1.0
Ti Ti3 1 0.87249300 0.19335100 0.50000000 1.0
Ti Ti4 1 0.69335100 0.62750700 0.00000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.80664900 0.87249300 0.50000000 1.0
Ti Ti7 1 0.62750700 0.30664900 0.00000000 1.0
Ti Ti8 1 0.37249300 0.69335100 0.00000000 1.0
Ti Ti9 1 0.19335100 0.12750700 0.50000000 1.0
Se Se10 1 0.05791700 0.27211500 0.00000000 1.0
Se Se11 1 0.22788500 0.55791700 0.50000000 1.0
Se Se12 1 0.77211500 0.44208300 0.50000000 1.0
Se Se13 1 0.94208300 0.72788500 0.00000000 1.0
Se Se14 1 0.55791700 0.77211500 0.50000000 1.0
Se Se15 1 0.72788500 0.05791700 0.00000000 1.0
Se Se16 1 0.27211500 0.94208300 0.00000000 1.0
Se Se17 1 0.44208300 0.22788500 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.2737094434755583,
4.674596837843626,
1.2980862589419588
],
[
3.9282326511342873,
6.429881650159539,
5.819248065742209
],
[
1.1495006498078555,
0.453210306815034,
2.5700777061459297
],
[
1.8040238574665843,
2.2084951191309474,
... | [
[
3.3851555338993,
0,
0.8587921079096634
],
[
1.6925777670428428,
6.883091956974572,
0.42939605397847536
],
[
0,
0,
7.10113761
]
] | [
22,
22,
22,
22,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.269583 | 0 | 0 | 87 | 87 | [
"Ti",
"Se"
] |
mp-1103187 | mp-1103187 | CsTmZnTe3 | # generated using pymatgen
data_CsTmZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40669700
_cell_length_b 8.93587668
_cell_length_c 11.64172200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.27482596
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmZnTe3
_chemical_formula_sum 'Cs2 Tm2 Zn2 Te6'
_cell_volume 444.27001479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74553600 0.49107200 0.25000000 1
Cs Cs1 1 0.25446400 0.50892800 0.75000000 1
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Zn Zn4 1 0.46113500 0.92227000 0.25000000 1
Zn Zn5 1 0.53886500 0.07773000 0.75000000 1
Te Te6 1 0.38203400 0.76406800 0.44500800 1
Te Te7 1 0.61796600 0.23593200 0.55499200 1
Te Te8 1 0.38203400 0.76406800 0.05499200 1
Te Te9 1 0.61796600 0.23593200 0.94500800 1
Te Te10 1 0.05720400 0.11440800 0.25000000 1
Te Te11 1 0.94279600 0.88559200 0.75000000 1
| # generated using pymatgen
data_CsTmZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40669700
_cell_length_b 17.31994799
_cell_length_c 11.64172200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmZnTe3
_chemical_formula_sum 'Cs4 Tm4 Zn4 Te12'
_cell_volume 888.54002932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24553600 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25446400 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74553600 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75446400 0.75000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.00000000 0.46113500 0.25000000 1.0
Zn Zn9 1 0.50000000 0.03886500 0.75000000 1.0
Zn Zn10 1 0.50000000 0.96113500 0.25000000 1.0
Zn Zn11 1 0.00000000 0.53886500 0.75000000 1.0
Te Te12 1 0.00000000 0.38203400 0.44500800 1.0
Te Te13 1 0.50000000 0.11796600 0.55499200 1.0
Te Te14 1 0.00000000 0.38203400 0.05499200 1.0
Te Te15 1 0.50000000 0.11796600 0.94500800 1.0
Te Te16 1 0.00000000 0.05720400 0.25000000 1.0
Te Te17 1 0.50000000 0.44279600 0.75000000 1.0
Te Te18 1 0.50000000 0.88203400 0.44500800 1.0
Te Te19 1 0.00000000 0.61796600 0.55499200 1.0
Te Te20 1 0.50000000 0.88203400 0.05499200 1.0
Te Te21 1 0.00000000 0.61796600 0.94500800 1.0
Te Te22 1 0.50000000 0.55720400 0.25000000 1.0
Te Te23 1 0.00000000 0.94279600 0.75000000 1.0
| [
[
2.2033487461266152,
4.2526707508716175,
2.9104305000000004
],
[
2.5507609060310195e-7,
4.407303246569934,
8.7312915
],
[
0,
0,
5.820861
],
[
0,
0,
0
],
[
4.622442190696026e-7,
7.9868342186204195,
2.9104305000000004
],
[
2.20334853... | [
[
4.406697,
0,
2.698323687931122e-16
],
[
-2.2033479987972946,
8.65997399744155,
5.471646386868738e-16
],
[
0,
0,
11.641722
]
] | [
55,
55,
69,
69,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.292898 | 1.3843 | 0 | 63 | 63 | [
"Cs",
"Te",
"Tm",
"Zn"
] |
mp-1215678 | mp-1215678 | ZnCdSb2 | # generated using pymatgen
data_ZnCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48096400
_cell_length_b 8.10145300
_cell_length_c 8.52293400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdSb2
_chemical_formula_sum 'Zn4 Cd4 Sb8'
_cell_volume 447.49856938
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.94835200 0.38645800 0.13358100 1
Zn Zn1 1 0.44835200 0.11354200 0.86641900 1
Zn Zn2 1 0.05164800 0.88645800 0.36641900 1
Zn Zn3 1 0.55164800 0.61354200 0.63358100 1
Cd Cd4 1 0.04107100 0.61890100 0.86915900 1
Cd Cd5 1 0.54107100 0.88109900 0.13084100 1
Cd Cd6 1 0.95892900 0.11890100 0.63084100 1
Cd Cd7 1 0.45892900 0.38109900 0.36915900 1
Sb Sb8 1 0.64492600 0.07007800 0.39775700 1
Sb Sb9 1 0.14492600 0.42992200 0.60224300 1
Sb Sb10 1 0.35507400 0.57007800 0.10224300 1
Sb Sb11 1 0.85507400 0.92992200 0.89775700 1
Sb Sb12 1 0.36497400 0.91348900 0.60973200 1
Sb Sb13 1 0.86497400 0.58651100 0.39026800 1
Sb Sb14 1 0.63502600 0.41348900 0.89026800 1
Sb Sb15 1 0.13502600 0.08651100 0.10973200 1
| # generated using pymatgen
data_ZnCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48096400
_cell_length_b 8.10145300
_cell_length_c 8.52293400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdSb2
_chemical_formula_sum 'Zn4 Cd4 Sb8'
_cell_volume 447.49856938
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.94835200 0.38645800 0.13358100 1.0
Zn Zn1 1 0.44835200 0.11354200 0.86641900 1.0
Zn Zn2 1 0.05164800 0.88645800 0.36641900 1.0
Zn Zn3 1 0.55164800 0.61354200 0.63358100 1.0
Cd Cd4 1 0.04107100 0.61890100 0.86915900 1.0
Cd Cd5 1 0.54107100 0.88109900 0.13084100 1.0
Cd Cd6 1 0.95892900 0.11890100 0.63084100 1.0
Cd Cd7 1 0.45892900 0.38109900 0.36915900 1.0
Sb Sb8 1 0.64492600 0.07007800 0.39775700 1.0
Sb Sb9 1 0.14492600 0.42992200 0.60224300 1.0
Sb Sb10 1 0.35507400 0.57007800 0.10224300 1.0
Sb Sb11 1 0.85507400 0.92992200 0.89775700 1.0
Sb Sb12 1 0.36497400 0.91348900 0.60973200 1.0
Sb Sb13 1 0.86497400 0.58651100 0.39026800 1.0
Sb Sb14 1 0.63502600 0.41348900 0.89026800 1.0
Sb Sb15 1 0.13502600 0.08651100 0.10973200 1.0
| [
[
6.146235171328,
3.130871323474,
1.1385020466540006
],
[
2.905753171328,
0.9198551765259999,
7.384431953346
],
[
0.33472882867199955,
7.181597823473999,
3.122964953346
],
[
3.5752108286719997,
4.970581676526,
5.399969046653999
],
[
0.2661796724439... | [
[
6.480964,
0,
3.9684459089946134e-16
],
[
-4.96070924244636e-16,
8.101453,
4.96070924244636e-16
],
[
0,
0,
8.522934
]
] | [
30,
30,
30,
30,
48,
48,
48,
48,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.106475 | 0.1817 | 0.022231 | 19 | 19 | [
"Cd",
"Sb",
"Zn"
] |
mp-1104347 | mp-1104347 | Lu(Mo3S4)2 | # generated using pymatgen
data_Lu(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47657473
_cell_length_b 6.47657473
_cell_length_c 6.47657463
_cell_angle_alpha 89.81593682
_cell_angle_beta 89.81593682
_cell_angle_gamma 89.81593799
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(Mo3S4)2
_chemical_formula_sum 'Lu1 Mo6 S8'
_cell_volume 271.66233350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 0.77690900 0.58127000 0.44070400 1
Mo Mo2 1 0.44070400 0.77690900 0.58127000 1
Mo Mo3 1 0.58127000 0.44070400 0.77690900 1
Mo Mo4 1 0.22309100 0.41873000 0.55929600 1
Mo Mo5 1 0.55929600 0.22309100 0.41873000 1
Mo Mo6 1 0.41873000 0.55929600 0.22309100 1
S S7 1 0.76509900 0.76509900 0.76509900 1
S S8 1 0.23490100 0.23490100 0.23490100 1
S S9 1 0.24832400 0.63277800 0.87240600 1
S S10 1 0.87240600 0.24832400 0.63277800 1
S S11 1 0.63277800 0.87240600 0.24832400 1
S S12 1 0.75167600 0.36722200 0.12759400 1
S S13 1 0.12759400 0.75167600 0.36722200 1
S S14 1 0.36722200 0.12759400 0.75167600 1
| # generated using pymatgen
data_Lu(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14453592
_cell_length_b 9.14453592
_cell_length_c 11.25373573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(Mo3S4)2
_chemical_formula_sum 'Lu3 Mo18 S24'
_cell_volume 814.98700686
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.33333333 1.0
Lu Lu2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.51061467 0.82559033 0.26629433 1.0
Mo Mo4 1 0.17440967 0.68502433 0.26629433 1.0
Mo Mo5 1 0.31497567 0.48938533 0.26629433 1.0
Mo Mo6 1 0.15605200 0.50774300 0.06703900 1.0
Mo Mo7 1 0.49225700 0.64830900 0.06703900 1.0
Mo Mo8 1 0.35169100 0.84394800 0.06703900 1.0
Mo Mo9 1 0.17728133 0.15892367 0.59962767 1.0
Mo Mo10 1 0.84107633 0.01835767 0.59962767 1.0
Mo Mo11 1 0.98164233 0.82271867 0.59962767 1.0
Mo Mo12 1 0.82271867 0.84107633 0.40037233 1.0
Mo Mo13 1 0.15892367 0.98164233 0.40037233 1.0
Mo Mo14 1 0.01835767 0.17728133 0.40037233 1.0
Mo Mo15 1 0.84394800 0.49225700 0.93296100 1.0
Mo Mo16 1 0.50774300 0.35169100 0.93296100 1.0
Mo Mo17 1 0.64830900 0.15605200 0.93296100 1.0
Mo Mo18 1 0.48938533 0.17440967 0.73370567 1.0
Mo Mo19 1 0.82559033 0.31497567 0.73370567 1.0
Mo Mo20 1 0.68502433 0.51061467 0.73370567 1.0
S S21 1 0.33333333 0.66666667 0.43176567 1.0
S S22 1 0.33333333 0.66666667 0.90156767 1.0
S S23 1 0.99715467 0.37876333 0.25116933 1.0
S S24 1 0.62123667 0.61839133 0.25116933 1.0
S S25 1 0.38160867 0.00284533 0.25116933 1.0
S S26 1 0.66951200 0.95457000 0.08216400 1.0
S S27 1 0.04543000 0.71494200 0.08216400 1.0
S S28 1 0.28505800 0.33048800 0.08216400 1.0
S S29 1 0.00000000 0.00000000 0.76509900 1.0
S S30 1 0.00000000 0.00000000 0.23490100 1.0
S S31 1 0.66382133 0.71209667 0.58450267 1.0
S S32 1 0.28790333 0.95172467 0.58450267 1.0
S S33 1 0.04827533 0.33617867 0.58450267 1.0
S S34 1 0.33617867 0.28790333 0.41549733 1.0
S S35 1 0.71209667 0.04827533 0.41549733 1.0
S S36 1 0.95172467 0.66382133 0.41549733 1.0
S S37 1 0.66666667 0.33333333 0.09843233 1.0
S S38 1 0.66666667 0.33333333 0.56823433 1.0
S S39 1 0.33048800 0.04543000 0.91783600 1.0
S S40 1 0.95457000 0.28505800 0.91783600 1.0
S S41 1 0.71494200 0.66951200 0.91783600 1.0
S S42 1 0.00284533 0.62123667 0.74883067 1.0
S S43 1 0.37876333 0.38160867 0.74883067 1.0
S S44 1 0.61839133 0.99715467 0.74883067 1.0
| [
[
0,
0,
0
],
[
2.716548860787698,
1.4448506695916665,
3.6356760220828686
],
[
1.4564574016951308,
3.6222850769414303,
2.728214451049511
],
[
3.630987753383248,
2.711908238692366,
1.4652143351225082
],
[
3.7807316005379485,
5.0316574351354015,
... | [
[
6.4765413102198295,
0,
0.020806015730847657
],
[
0.020739151105816395,
6.476508104727068,
0.020806015730847657
],
[
0,
0,
6.47657463
]
] | [
71,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.142585 | 0 | 0.029898 | 148 | 148 | [
"Lu",
"Mo",
"S"
] |
mp-560387 | mp-560387 | Cs2Al2P2O9 | # generated using pymatgen
data_Cs2Al2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98809900
_cell_length_b 7.21972892
_cell_length_c 8.24040193
_cell_angle_alpha 96.76844832
_cell_angle_beta 106.95812266
_cell_angle_gamma 108.59890519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Al2P2O9
_chemical_formula_sum 'Cs2 Al2 P2 O9'
_cell_volume 261.65111977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77173100 0.20452000 0.35051000 1
Cs Cs1 1 0.22826900 0.79548000 0.64949000 1
Al Al2 1 0.14810200 0.23490000 0.96717300 1
Al Al3 1 0.85189800 0.76510000 0.03282700 1
P P4 1 0.61131000 0.35011700 0.77438500 1
P P5 1 0.38869000 0.64988300 0.22561500 1
O O6 1 0.09740100 0.70022800 0.19993300 1
O O7 1 0.59982300 0.73231400 0.41185400 1
O O8 1 0.47043000 0.25712600 0.90738300 1
O O9 1 0.71886600 0.58472600 0.83121300 1
O O10 1 0.90259900 0.29977200 0.80006700 1
O O11 1 0.28113400 0.41527400 0.16878700 1
O O12 1 0.40017700 0.26768600 0.58814600 1
O O13 1 0.00000000 0.00000000 0.00000000 1
O O14 1 0.52957000 0.74287400 0.09261700 1
| # generated using pymatgen
data_Cs2Al2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98809900
_cell_length_b 7.21972892
_cell_length_c 8.24040193
_cell_angle_alpha 96.76844832
_cell_angle_beta 106.95812266
_cell_angle_gamma 108.59890519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Al2P2O9
_chemical_formula_sum 'Cs2 Al2 P2 O9'
_cell_volume 261.65111965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77173100 0.20452000 0.35051000 1.0
Cs Cs1 1 0.22826900 0.79548000 0.64949000 1.0
Al Al2 1 0.14810200 0.23490000 0.96717300 1.0
Al Al3 1 0.85189800 0.76510000 0.03282700 1.0
P P4 1 0.61131000 0.35011700 0.77438500 1.0
P P5 1 0.38869000 0.64988300 0.22561500 1.0
O O6 1 0.09740100 0.70022800 0.19993300 1.0
O O7 1 0.59982300 0.73231400 0.41185400 1.0
O O8 1 0.47043000 0.25712600 0.90738300 1.0
O O9 1 0.71886600 0.58472600 0.83121300 1.0
O O10 1 0.90259900 0.29977200 0.80006700 1.0
O O11 1 0.28113400 0.41527400 0.16878700 1.0
O O12 1 0.40017700 0.26768600 0.58814600 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.52957000 0.74287400 0.09261700 1.0
| [
[
3.1366727135858836,
1.3610738393194648,
1.591532541309403
],
[
-1.0322752674659712,
5.293893104350909,
4.343080628324108
],
[
0.08019169600402005,
1.5632517350681707,
7.554546203432755
],
[
2.0242057501158928,
5.091715208602203,
-1.6199330337992446
],
... | [
[
4.771207448207879,
0,
-1.4548921334472402
],
[
-2.6668100020879666,
6.654966943670374,
-0.8508966269192494
],
[
0,
0,
8.24040193
]
] | [
55,
55,
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.993591 | 4.9042 | 0 | 2 | 2 | [
"Al",
"Cs",
"O",
"P"
] |
mp-27510 | mp-27510 | MgMn2O4 | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80529191
_cell_length_b 6.26442415
_cell_length_c 5.80528999
_cell_angle_alpha 62.35499022
_cell_angle_beta 90.07962347
_cell_angle_gamma 117.64500938
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg2 Mn4 O8'
_cell_volume 159.39469639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.75000000 0.62500000 1
Mg Mg1 1 0.37500000 0.25000000 0.37500000 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1
Mn Mn5 1 0.50000100 0.00000100 0.00000000 1
O O6 1 0.77735400 0.50769100 0.24624800 1
O O7 1 0.24624800 0.99230800 0.77735500 1
O O8 1 0.24605700 0.99230800 0.23033700 1
O O9 1 0.22264600 0.49230800 0.75375200 1
O O10 1 0.76966300 0.49230800 0.75394300 1
O O11 1 0.75375200 0.00769100 0.22264600 1
O O12 1 0.23033700 0.50769100 0.24605800 1
O O13 1 0.75394300 0.00769100 0.76966300 1
| # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80529095
_cell_length_b 5.80529095
_cell_length_c 9.45924122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg4 Mn8 O16'
_cell_volume 318.78970064
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.50000000 0.37500000 1.0
Mn Mn5 1 0.00000000 0.75000000 0.12500000 1.0
Mn Mn6 1 0.75000000 0.50000000 0.37500000 1.0
Mn Mn7 1 0.00000000 0.25000000 0.12500000 1.0
Mn Mn8 1 0.75000000 0.00000000 0.87500000 1.0
Mn Mn9 1 0.50000000 0.25000000 0.62500000 1.0
Mn Mn10 1 0.25000000 0.00000000 0.87500000 1.0
Mn Mn11 1 0.50000000 0.75000000 0.62500000 1.0
O O12 1 0.50000000 0.27350850 0.37884550 1.0
O O13 1 0.27350850 0.50000000 0.62115450 1.0
O O14 1 0.72649150 0.50000000 0.62115450 1.0
O O15 1 0.00000000 0.72649150 0.37115450 1.0
O O16 1 0.00000000 0.27350850 0.37115450 1.0
O O17 1 0.22649150 0.50000000 0.12884550 1.0
O O18 1 0.50000000 0.72649150 0.37884550 1.0
O O19 1 0.77350850 0.50000000 0.12884550 1.0
O O20 1 0.00000000 0.77350850 0.87884550 1.0
O O21 1 0.77350850 0.00000000 0.12115450 1.0
O O22 1 0.22649150 0.00000000 0.12115450 1.0
O O23 1 0.50000000 0.22649150 0.87115450 1.0
O O24 1 0.50000000 0.77350850 0.87115450 1.0
O O25 1 0.72649150 0.00000000 0.62884550 1.0
O O26 1 0.00000000 0.22649150 0.87884550 1.0
O O27 1 0.27350850 0.00000000 0.62884550 1.0
| [
[
1.0464778764191136,
3.092365204782337,
-1.122584514733377
],
[
2.6861406725819905,
1.8554191228694021,
2.0077907981160945
],
[
4.439126707913705,
2.4738921638258695,
-0.9012584562431973
],
[
0,
0,
0
],
[
5.145634866826306,
0,
0.4426357918... | [
[
5.145634866826306,
0,
-2.687723195869113
],
[
-1.4130163178252018,
4.947784327651739,
-2.687788496254446
],
[
0,
0,
6.260717975506276
]
] | [
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.341313 | 0 | 0 | 141 | 141 | [
"Mg",
"Mn",
"O"
] |
mp-1215470 | mp-1215470 | YbEu | # generated using pymatgen
data_YbEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75596893
_cell_length_b 3.75596893
_cell_length_c 6.11106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.72416567
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEu
_chemical_formula_sum 'Yb1 Eu1'
_cell_volume 81.15247701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_YbEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32347000
_cell_length_b 6.14303000
_cell_length_c 6.11106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEu
_chemical_formula_sum 'Yb2 Eu2'
_cell_volume 162.30495398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.2441791442459942,
1.767799894265538,
3.0555309999999998
],
[
0,
0,
0
]
] | [
[
3.75596893,
0,
2.2998676639107047e-16
],
[
-1.2676106415080113,
3.5355997885310764,
2.2998676639107047e-16
],
[
0,
0,
6.111062
]
] | [
70,
63
] | [
1,
1,
1
] | 0.025007 | 0 | 0.025007 | 65 | 65 | [
"Eu",
"Yb"
] |
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