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-757614 | mp-757614 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05251505
_cell_length_b 6.14432100
_cell_length_c 5.07021889
_cell_angle_alpha 89.99990513
_cell_angle_beta 107.50032976
_cell_angle_gamma 89.99989371
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li4 Fe4 O8'
_cell_volume 150.11598338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000100 0.10486000 0.00000000 1
Li Li1 1 0.75000200 0.10486100 0.50000000 1
Li Li2 1 0.75000100 0.89516400 0.00000000 1
Li Li3 1 0.25000100 0.89516200 0.50000000 1
Fe Fe4 1 0.75000000 0.64633300 0.50000600 1
Fe Fe5 1 0.25000200 0.35365200 0.50000600 1
Fe Fe6 1 0.24999000 0.64634300 0.99999100 1
Fe Fe7 1 0.74999100 0.35366200 0.00000000 1
O O8 1 0.50000000 0.39763800 0.24999900 1
O O9 1 0.00000500 0.39763600 0.74999800 1
O O10 1 0.50000000 0.60235100 0.74999700 1
O O11 1 0.00000000 0.60234900 0.25000200 1
O O12 1 0.50000300 0.85575900 0.24999800 1
O O13 1 0.00000200 0.85576000 0.75000100 1
O O14 1 0.50000700 0.14423300 0.75000400 1
O O15 1 0.99999700 0.14423700 0.24999700 1
| # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99283189
_cell_length_b 4.08172405
_cell_length_c 6.14432100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li2 Fe2 O4'
_cell_volume 75.05849638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10484875 1.0
Li Li1 1 0.50000000 0.50000000 0.89515125 1.0
Fe Fe2 1 0.00000000 0.00000000 0.64632625 1.0
Fe Fe3 1 0.50000000 0.50000000 0.35367375 1.0
O O4 1 0.50000000 0.00000000 0.39762525 1.0
O O5 1 0.00000000 0.50000000 0.60237475 1.0
O O6 1 0.50000000 0.00000000 0.85574775 1.0
O O7 1 0.00000000 0.50000000 0.14425225 1.0
| [
[
3.7893812349784297,
4.9614454360510393e-17,
5.500034529660773
],
[
0.5007826297142756,
2.417772462184909,
5.500027896462294
],
[
-0.26154834552412587,
4.835544924369818,
0.6441567748273233
],
[
3.0270452072249787,
2.417772462184909,
0.6441695523374296
... | [
[
5.052515049991306,
0,
0.000009372973527407204
],
[
-1.5246720555069022,
4.835544924369818,
0.000008395237314093962
],
[
0,
0,
6.144321000000001
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.94494 | 1.6147 | 0 | 59 | 59 | [
"Fe",
"Li",
"O"
] |
mvc-14333 | mvc-14333 | VZnF5 | # generated using pymatgen
data_VZnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35904981
_cell_length_b 5.35904981
_cell_length_c 7.63221463
_cell_angle_alpha 68.83098859
_cell_angle_beta 68.83098859
_cell_angle_gamma 71.75949430
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnF5
_chemical_formula_sum 'V2 Zn2 F10'
_cell_volume 186.35872684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.52524800 0.47475200 0.75000000 1
Zn Zn3 1 0.47475200 0.52524800 0.25000000 1
F F4 1 0.11587700 0.88412300 0.25000000 1
F F5 1 0.88412300 0.11587700 0.75000000 1
F F6 1 0.22031900 0.27806300 0.37190600 1
F F7 1 0.72193700 0.77968100 0.12809400 1
F F8 1 0.70899300 0.32143700 0.04644100 1
F F9 1 0.67856300 0.29100700 0.45355900 1
F F10 1 0.29100700 0.67856300 0.95355900 1
F F11 1 0.32143700 0.70899300 0.54644100 1
F F12 1 0.27806300 0.22031900 0.87190600 1
F F13 1 0.77968100 0.72193700 0.62809400 1
| # generated using pymatgen
data_VZnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68432800
_cell_length_b 6.28172800
_cell_length_c 7.63221463
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46752898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnF5
_chemical_formula_sum 'V4 Zn4 F20'
_cell_volume 372.71745384
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
V V2 1 0.50000000 0.50000000 0.00000000 1.0
V V3 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.47475200 0.75000000 1.0
Zn Zn5 1 0.50000000 0.02524800 0.25000000 1.0
Zn Zn6 1 0.50000000 0.97475200 0.75000000 1.0
Zn Zn7 1 0.00000000 0.52524800 0.25000000 1.0
F F8 1 0.00000000 0.88412300 0.25000000 1.0
F F9 1 0.50000000 0.61587700 0.75000000 1.0
F F10 1 0.75080900 0.02887200 0.37190600 1.0
F F11 1 0.24919100 0.02887200 0.12809400 1.0
F F12 1 0.48478500 0.80622200 0.04644100 1.0
F F13 1 0.51521500 0.80622200 0.45355900 1.0
F F14 1 0.01521500 0.69377800 0.95355900 1.0
F F15 1 0.98478500 0.69377800 0.54644100 1.0
F F16 1 0.25080900 0.47112800 0.87190600 1.0
F F17 1 0.74919100 0.47112800 0.62809400 1.0
F F18 1 0.50000000 0.38412300 0.25000000 1.0
F F19 1 0.00000000 0.11587700 0.75000000 1.0
F F20 1 0.25080900 0.52887200 0.37190600 1.0
F F21 1 0.74919100 0.52887200 0.12809400 1.0
F F22 1 0.98478500 0.30622200 0.04644100 1.0
F F23 1 0.01521500 0.30622200 0.45355900 1.0
F F24 1 0.51521500 0.19377800 0.95355900 1.0
F F25 1 0.48478500 0.19377800 0.54644100 1.0
F F26 1 0.75080900 0.97112800 0.87190600 1.0
F F27 1 0.24919100 0.97112800 0.62809400 1.0
| [
[
0,
0,
0
],
[
2.5165110391186265,
0,
2.8687710312241026
],
[
0.1507891781268866,
2.319638794415899,
4.907810421827953
],
[
2.8171702990026475,
2.5663623059815697,
0.06689183667582066
],
[
-1.1507253218797446,
4.319825950886711,
0.973233800... | [
[
5.033022078237253,
0,
-1.84068020743349
],
[
-2.065062601107719,
4.886001100397469,
-0.7628398039444316
],
[
0,
0,
7.578222269881695
]
] | [
23,
23,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.915023 | 0.0443 | 0.041716 | 15 | 15 | [
"F",
"V",
"Zn"
] |
mp-977462 | mp-977462 | ZrCdAu2 | # generated using pymatgen
data_ZrCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80619348
_cell_length_b 4.80619348
_cell_length_c 4.80619348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCdAu2
_chemical_formula_sum 'Zr1 Cd1 Au2'
_cell_volume 78.50345150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ZrCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79698400
_cell_length_b 6.79698400
_cell_length_c 6.79698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCdAu2
_chemical_formula_sum 'Zr4 Cd4 Au8'
_cell_volume 314.01380640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.7748570994554247,
1.9621202718485635,
4.806193479999999
],
[
1.3874285497277123,
0.9810601359242818,
2.40309674
],
[
4.162285649183137,
2.943180407772846,
7.209290219999999
]
] | [
[
4.162285649183136,
0,
2.4030967399999996
],
[
1.3874285497277132,
3.924240543697129,
2.4030967399999996
],
[
0,
0,
4.80619348
]
] | [
40,
48,
79,
79
] | [
1,
1,
1
] | -0.454226 | 0 | 0 | 225 | 225 | [
"Zr",
"Cd",
"Au"
] |
mp-1207525 | mp-1207525 | YbNiAs | # generated using pymatgen
data_YbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00513282
_cell_length_b 4.00513282
_cell_length_c 16.18999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001348
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiAs
_chemical_formula_sum 'Yb4 Ni4 As4'
_cell_volume 224.91119792
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Yb Yb1 1 0.00000000 0.00000000 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.12550900 1
Ni Ni5 1 0.66666700 0.33333300 0.87449100 1
Ni Ni6 1 0.66666700 0.33333300 0.62550900 1
Ni Ni7 1 0.33333300 0.66666700 0.37449100 1
As As8 1 0.33333300 0.66666700 0.62528400 1
As As9 1 0.66666700 0.33333300 0.37471600 1
As As10 1 0.66666700 0.33333300 0.12528400 1
As As11 1 0.33333300 0.66666700 0.87471600 1
| # generated using pymatgen
data_YbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00513282
_cell_length_b 4.00513282
_cell_length_c 16.18999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiAs
_chemical_formula_sum 'Yb4 Ni4 As4'
_cell_volume 224.91122890
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.75000000 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.12550900 1.0
Ni Ni5 1 0.66666667 0.33333333 0.87449100 1.0
Ni Ni6 1 0.66666667 0.33333333 0.62550900 1.0
Ni Ni7 1 0.33333333 0.66666667 0.37449100 1.0
As As8 1 0.33333333 0.66666667 0.62528400 1.0
As As9 1 0.66666667 0.33333333 0.37471600 1.0
As As10 1 0.66666667 0.33333333 0.12528400 1.0
As As11 1 0.33333333 0.66666667 0.87471600 1.0
| [
[
0,
0,
12.142494750000001
],
[
0,
0,
4.04749825
],
[
0,
0,
0
],
[
0,
0,
8.0949965
],
[
2.0025660019768217,
1.1561823344076891,
14.158003168563003
],
[
-6.663237370734874e-16,
2.3123646688153783,
2.0319898314370004
],
[
... | [
[
4.005132003953644,
0,
1.1345615579307087e-15
],
[
-2.002566001976823,
3.4685470032230667,
2.4524365440865064e-16
],
[
0,
0,
16.189993
]
] | [
70,
70,
70,
70,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.899026 | 0 | 0 | 194 | 194 | [
"As",
"Ni",
"Yb"
] |
mp-753798 | mp-753798 | Rb2SnO3 | # generated using pymatgen
data_Rb2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65688511
_cell_length_b 6.65688511
_cell_length_c 5.87300300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.08157205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnO3
_chemical_formula_sum 'Rb4 Sn2 O6'
_cell_volume 242.83776870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80582400 0.48214400 0.25521600 1
Rb Rb1 1 0.51785600 0.19417600 0.75521600 1
Rb Rb2 1 0.19417600 0.51785600 0.75521600 1
Rb Rb3 1 0.48214400 0.80582400 0.25521600 1
Sn Sn4 1 0.91278300 0.91278300 0.73788700 1
Sn Sn5 1 0.08721700 0.08721700 0.23788700 1
O O6 1 0.88761900 0.13453600 0.49352400 1
O O7 1 0.86546400 0.11238100 0.99352400 1
O O8 1 0.65409800 0.65409800 0.70463000 1
O O9 1 0.34590200 0.34590200 0.20463000 1
O O10 1 0.11238100 0.86546400 0.99352400 1
O O11 1 0.13453600 0.88761900 0.49352400 1
| # generated using pymatgen
data_Rb2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53319000
_cell_length_b 10.97759199
_cell_length_c 5.87300300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnO3
_chemical_formula_sum 'Rb8 Sn4 O12'
_cell_volume 485.67553679
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64398400 0.16184000 0.25521600 1.0
Rb Rb1 1 0.35601600 0.16184000 0.75521600 1.0
Rb Rb2 1 0.35601600 0.83816000 0.75521600 1.0
Rb Rb3 1 0.64398400 0.83816000 0.25521600 1.0
Rb Rb4 1 0.14398400 0.66184000 0.25521600 1.0
Rb Rb5 1 0.85601600 0.66184000 0.75521600 1.0
Rb Rb6 1 0.85601600 0.33816000 0.75521600 1.0
Rb Rb7 1 0.14398400 0.33816000 0.25521600 1.0
Sn Sn8 1 0.91278300 0.00000000 0.73788700 1.0
Sn Sn9 1 0.08721700 0.00000000 0.23788700 1.0
Sn Sn10 1 0.41278300 0.50000000 0.73788700 1.0
Sn Sn11 1 0.58721700 0.50000000 0.23788700 1.0
O O12 1 0.51107750 0.37654150 0.49352400 1.0
O O13 1 0.48892250 0.37654150 0.99352400 1.0
O O14 1 0.65409800 0.00000000 0.70463000 1.0
O O15 1 0.34590200 0.00000000 0.20463000 1.0
O O16 1 0.48892250 0.62345850 0.99352400 1.0
O O17 1 0.51107750 0.62345850 0.49352400 1.0
O O18 1 0.01107750 0.87654150 0.49352400 1.0
O O19 1 0.98892250 0.87654150 0.99352400 1.0
O O20 1 0.15409800 0.50000000 0.70463000 1.0
O O21 1 0.84590200 0.50000000 0.20463000 1.0
O O22 1 0.98892250 0.12345850 0.99352400 1.0
O O23 1 0.01107750 0.12345850 0.49352400 1.0
| [
[
4.3741186663519995,
2.99475787419082,
4.2098033737148155
],
[
1.4376171663519999,
1.2060921736636288,
2.982361274492089
],
[
1.4376171663519997,
3.2165770676332404,
0.052621962512567406
],
[
4.3741186663519995,
5.005242768160431,
1.280064061735295
],
... | [
[
5.873003,
0,
3.596177162666401e-16
],
[
-3.8033457274684737e-16,
6.21133494182406,
-2.3944597737726174
],
[
0,
0,
6.65688511
]
] | [
37,
37,
37,
37,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.923213 | 2.1292 | 0 | 36 | 36 | [
"Rb",
"Sn",
"O"
] |
mp-2811 | mp-2811 | MoN | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77227990
_cell_length_b 5.77227990
_cell_length_c 5.67810200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999883
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo8 N8'
_cell_volume 163.84326371
_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
Mo Mo0 1 0.51224700 0.48775300 0.74763200 1
Mo Mo1 1 0.02449500 0.51224700 0.24763200 1
Mo Mo2 1 0.48775300 0.97550500 0.24763200 1
Mo Mo3 1 0.51224700 0.02449500 0.74763200 1
Mo Mo4 1 0.48775300 0.51224700 0.24763200 1
Mo Mo5 1 0.97550500 0.48775300 0.74763200 1
Mo Mo6 1 0.00000000 0.00000000 0.25812200 1
Mo Mo7 1 0.00000000 0.00000000 0.75812200 1
N N8 1 0.16631900 0.33263800 0.99228800 1
N N9 1 0.33263800 0.16631900 0.49228800 1
N N10 1 0.83368100 0.66736200 0.49228800 1
N N11 1 0.83368100 0.16631900 0.49228800 1
N N12 1 0.66666700 0.33333300 0.02211800 1
N N13 1 0.16631900 0.83368100 0.99228800 1
N N14 1 0.66736200 0.83368100 0.99228800 1
N N15 1 0.33333300 0.66666700 0.52211800 1
| # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77227990
_cell_length_b 5.77227990
_cell_length_c 5.67810200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo8 N8'
_cell_volume 163.84326189
_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
Mo Mo0 1 0.51224700 0.48775300 0.74763200 1.0
Mo Mo1 1 0.02449400 0.51224700 0.24763200 1.0
Mo Mo2 1 0.48775300 0.97550600 0.24763200 1.0
Mo Mo3 1 0.51224700 0.02449400 0.74763200 1.0
Mo Mo4 1 0.48775300 0.51224700 0.24763200 1.0
Mo Mo5 1 0.97550600 0.48775300 0.74763200 1.0
Mo Mo6 1 0.00000000 0.00000000 0.25812200 1.0
Mo Mo7 1 0.00000000 0.00000000 0.75812200 1.0
N N8 1 0.16631850 0.33263700 0.99228800 1.0
N N9 1 0.33263700 0.16631850 0.49228800 1.0
N N10 1 0.83368150 0.66736300 0.49228800 1.0
N N11 1 0.83368150 0.16631850 0.49228800 1.0
N N12 1 0.66666667 0.33333333 0.02211800 1.0
N N13 1 0.16631850 0.83368150 0.99228800 1.0
N N14 1 0.66736300 0.83368150 0.99228800 1.0
N N15 1 0.33333333 0.66666667 0.52211800 1.0
| [
[
1.432971245536001,
2.4382485135148104,
4.223170207307157
],
[
4.272022245536002,
4.876492028088531,
-0.000002985719633003832
],
[
4.272022245536001,
2.5606925765754815,
1.3370244825269069
],
[
1.432971245536001,
2.43824851351481,
1.549115365392957
],
... | [
[
5.678102,
0,
3.476834719766092e-16
],
[
1.913878938529946e-15,
4.998941090090293,
-2.886140052080137
],
[
0,
0,
5.7722799
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.547115 | 0 | 0 | 186 | 186 | [
"Mo",
"N"
] |
mp-22631 | mp-22631 | Co2N | # generated using pymatgen
data_Co2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83870500
_cell_length_b 4.29200000
_cell_length_c 4.53906100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2N
_chemical_formula_sum 'Co4 N2'
_cell_volume 55.30265673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.22936200 0.82465400 1
Co Co1 1 0.50000000 0.77063800 0.17534600 1
Co Co2 1 0.00000000 0.27063800 0.32465400 1
Co Co3 1 0.00000000 0.72936200 0.67534600 1
N N4 1 0.50000000 0.50000000 0.50000000 1
N N5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Co2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83870500
_cell_length_b 4.29200000
_cell_length_c 4.53906100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2N
_chemical_formula_sum 'Co4 N2'
_cell_volume 55.30265673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.22936200 0.82465400 1.0
Co Co1 1 0.50000000 0.77063800 0.17534600 1.0
Co Co2 1 0.00000000 0.27063800 0.32465400 1.0
Co Co3 1 0.00000000 0.72936200 0.67534600 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
N N5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.4193525,
0.984421704,
3.7431548098940004
],
[
1.4193524999999998,
3.307578296,
0.7959061901060004
],
[
-7.112615710777184e-17,
1.1615782959999998,
1.473624309894
],
[
-1.9168304598925015e-16,
3.1304217039999997,
3.0654366901060004
],
[
1.419352... | [
[
2.838705,
0,
1.7382054959867937e-16
],
[
-2.62809203097022e-16,
4.292,
2.62809203097022e-16
],
[
0,
0,
4.539061
]
] | [
27,
27,
27,
27,
7,
7
] | [
1,
1,
1
] | -0.052911 | 0 | 0 | 58 | 58 | [
"Co",
"N"
] |
mp-1216676 | mp-1216676 | TiP2W | # generated using pymatgen
data_TiP2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03223217
_cell_length_b 6.03223217
_cell_length_c 6.03223217
_cell_angle_alpha 148.92778168
_cell_angle_beta 148.31892276
_cell_angle_gamma 44.96796308
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2W
_chemical_formula_sum 'Ti1 P2 W1'
_cell_volume 59.31231581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00288100 0.00288100 0.00000000 1
P P1 1 0.33523300 0.83523300 0.50000000 1
P P2 1 0.58207300 0.58207300 0.00000000 1
W W3 1 0.74781300 0.24781300 0.50000000 1
| # generated using pymatgen
data_TiP2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23141400
_cell_length_b 3.29312800
_cell_length_c 11.14740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2W
_chemical_formula_sum 'Ti2 P4 W2'
_cell_volume 118.62463165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.49711900 1.0
Ti Ti1 1 0.00000000 0.00000000 0.99711900 1.0
P P2 1 0.00000000 0.50000000 0.16476700 1.0
P P3 1 0.00000000 0.00000000 0.41792700 1.0
P P4 1 0.50000000 0.00000000 0.66476700 1.0
P P5 1 0.50000000 0.50000000 0.91792700 1.0
W W6 1 0.50000000 0.00000000 0.25218700 1.0
W W7 1 0.00000000 0.50000000 0.75218700 1.0
| [
[
2.8551985400793733,
3.149101822663184,
4.238142180945956
],
[
0.3468537834112555,
2.09946753732136,
1.2476604174893713
],
[
1.1967122883625252,
1.3198973015659683,
4.304668491291201
],
[
2.278796436993673,
0.7964571343560403,
2.164778352084841
]
] | [
[
3.1133440847716214,
0,
-0.8655201050015574
],
[
-0.24989595061775077,
3.1582005985877153,
-0.8988954434841337
],
[
0,
0,
6.03223217
]
] | [
22,
15,
15,
74
] | [
1,
1,
1
] | -0.814777 | 0 | 0 | 44 | 44 | [
"P",
"Ti",
"W"
] |
mp-1247489 | mp-1247489 | Mg2VIn3S8 | # generated using pymatgen
data_Mg2VIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62239251
_cell_length_b 7.57440920
_cell_length_c 7.63214472
_cell_angle_alpha 60.02166382
_cell_angle_beta 60.05301199
_cell_angle_gamma 59.61499408
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VIn3S8
_chemical_formula_sum 'Mg2 V1 In3 S8'
_cell_volume 310.83896244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87592200 0.87245900 0.87581600 1
Mg Mg1 1 0.12409300 0.12748800 0.12419900 1
V V2 1 0.49999200 0.00001400 0.50000200 1
In In3 1 0.49997100 0.50004600 0.49997000 1
In In4 1 0.50005200 0.49997100 0.99998600 1
In In5 1 0.99996700 0.50000800 0.49997700 1
S S6 1 0.73056200 0.76234500 0.73081200 1
S S7 1 0.26919200 0.23643500 0.72456900 1
S S8 1 0.25695900 0.72903100 0.25803200 1
S S9 1 0.72390600 0.23790800 0.26875900 1
S S10 1 0.74297600 0.27092700 0.74196100 1
S S11 1 0.27612300 0.76210000 0.73130800 1
S S12 1 0.26945100 0.23759400 0.26925700 1
S S13 1 0.73084000 0.76366900 0.27535200 1
| # generated using pymatgen
data_Mg2VIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63276437
_cell_length_b 7.63276437
_cell_length_c 18.49991422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VIn3S8
_chemical_formula_sum 'Mg6 V3 In9 S24'
_cell_volume 933.39196316
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.70917700 1.0
Mg Mg1 1 0.33333333 0.66666667 0.29082300 1.0
Mg Mg2 1 0.33333333 0.66666667 0.04251033 1.0
Mg Mg3 1 0.00000000 0.00000000 0.62415633 1.0
Mg Mg4 1 0.00000000 0.00000000 0.37584367 1.0
Mg Mg5 1 0.66666667 0.33333333 0.95748967 1.0
V V6 1 0.33333333 0.66666667 0.66666667 1.0
V V7 1 1.00000000 1.00000000 0.00000000 1.0
V V8 1 0.66666667 0.33333333 0.33333333 1.0
In In9 1 0.50000000 0.00000000 0.50000000 1.0
In In10 1 0.16666667 0.83333333 0.83333333 1.0
In In11 1 0.00000000 0.50000000 0.50000000 1.0
In In12 1 0.16666667 0.33333333 0.83333333 1.0
In In13 1 0.83333333 0.16666667 0.16666667 1.0
In In14 1 0.66666667 0.83333333 0.83333333 1.0
In In15 1 0.83333333 0.66666667 0.16666667 1.0
In In16 1 0.50000000 0.50000000 0.50000000 1.0
In In17 1 0.33333333 0.16666667 0.16666667 1.0
S S18 1 0.48480033 0.96960067 0.74588167 1.0
S S19 1 0.18186633 0.81813367 0.58745167 1.0
S S20 1 0.33333333 0.66666667 0.42365300 1.0
S S21 1 0.63626733 0.81813367 0.58745167 1.0
S S22 1 0.66666667 0.33333333 0.57634700 1.0
S S23 1 0.36373267 0.18186633 0.41254833 1.0
S S24 1 0.51519967 0.03039933 0.25411833 1.0
S S25 1 0.81813367 0.18186633 0.41254833 1.0
S S26 1 0.15146700 0.30293400 0.07921500 1.0
S S27 1 0.84853300 0.15146700 0.92078500 1.0
S S28 1 0.00000000 0.00000000 0.75698633 1.0
S S29 1 0.30293400 0.15146700 0.92078500 1.0
S S30 1 0.33333333 0.66666667 0.90968033 1.0
S S31 1 0.03039933 0.51519967 0.74588167 1.0
S S32 1 0.18186633 0.36373267 0.58745167 1.0
S S33 1 0.48480033 0.51519967 0.74588167 1.0
S S34 1 0.81813367 0.63626733 0.41254833 1.0
S S35 1 0.51519967 0.48480033 0.25411833 1.0
S S36 1 0.66666667 0.33333333 0.09031967 1.0
S S37 1 0.96960067 0.48480033 0.25411833 1.0
S S38 1 0.00000000 0.00000000 0.24301367 1.0
S S39 1 0.69706600 0.84853300 0.07921500 1.0
S S40 1 0.84853300 0.69706600 0.92078500 1.0
S S41 1 0.15146700 0.84853300 0.07921500 1.0
| [
[
2.166137186333262,
3.8812226068950624,
3.7443705478486855
],
[
6.570077772498447,
2.336579367121319,
11.330516554194665
],
[
3.2863623387970913,
0.000049743559894058364,
5.664991119882156
],
[
4.368344133096923,
3.1088916600907104,
7.53785908017764
],
... | [
[
6.572584895781151,
0,
3.7239623360213003
],
[
2.1637784187276266,
6.2179449867510765,
3.7452500351018445
],
[
0,
0,
7.605930820068354
]
] | [
12,
12,
23,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.113421 | 0 | 0.056771 | 166 | 166 | [
"In",
"Mg",
"S",
"V"
] |
mp-1219736 | mp-1219736 | PrSO | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02099515
_cell_length_b 7.02099515
_cell_length_c 7.02099515
_cell_angle_alpha 147.56867835
_cell_angle_beta 141.25588100
_cell_angle_gamma 51.39237430
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr2 S2 O2'
_cell_volume 115.55201473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66333700 0.66333700 0.00000000 1
Pr Pr1 1 0.33666300 0.33666300 0.00000000 1
S S2 1 0.22215900 0.00000000 0.22215900 1
S S3 1 0.77784100 0.00000000 0.77784100 1
O O4 1 0.76678900 0.26678900 0.50000000 1
O O5 1 0.23321100 0.73321100 0.50000000 1
| # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92127600
_cell_length_b 4.65774400
_cell_length_c 12.65332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr4 S4 O4'
_cell_volume 231.10402929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.33666300 1.0
Pr Pr1 1 0.50000000 0.50000000 0.16333700 1.0
Pr Pr2 1 0.50000000 0.50000000 0.83666300 1.0
Pr Pr3 1 0.00000000 0.00000000 0.66333700 1.0
S S4 1 0.00000000 0.22215900 0.00000000 1.0
S S5 1 0.00000000 0.77784100 0.00000000 1.0
S S6 1 0.50000000 0.72215900 0.50000000 1.0
S S7 1 0.50000000 0.27784100 0.50000000 1.0
O O8 1 0.50000000 0.00000000 0.23321100 1.0
O O9 1 0.00000000 0.50000000 0.26678900 1.0
O O10 1 0.00000000 0.50000000 0.73321100 1.0
O O11 1 0.50000000 0.00000000 0.76678900 1.0
| [
[
1.1163615696367108,
1.4715575750118475,
3.838625137874681
],
[
2.1995999991626833,
2.8994531241497694,
0.5423607372889986
],
[
-0.34949628653468917,
3.399951333246571,
-1.2017479570771312
],
[
-0.09981955890761715,
0.9710593659150456,
-0.3432309744488888... | [
[
3.7652774142417,
0,
-1.095030343310303
],
[
-0.44931584544230657,
4.371010699161617,
-1.5449789315260203
],
[
0,
0,
7.02099515
]
] | [
59,
59,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.871551 | 1.2871 | 0.051728 | 71 | 71 | [
"O",
"Pr",
"S"
] |
mp-568539 | mp-568539 | LaInRh | # generated using pymatgen
data_LaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70871970
_cell_length_b 7.70871970
_cell_length_c 4.14100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999739
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInRh
_chemical_formula_sum 'La3 In3 Rh3'
_cell_volume 213.10861728
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58586400 0.50000000 1
La La1 1 0.58586400 0.00000000 0.50000000 1
La La2 1 0.41413600 0.41413600 0.50000000 1
In In3 1 0.00000000 0.24588600 0.00000000 1
In In4 1 0.24588600 0.00000000 0.00000000 1
In In5 1 0.75411400 0.75411400 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
Rh Rh8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_LaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70871970
_cell_length_b 7.70871970
_cell_length_c 4.14100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInRh
_chemical_formula_sum 'La3 In3 Rh3'
_cell_volume 213.10861188
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58586400 0.50000000 1.0
La La1 1 0.58586400 0.00000000 0.50000000 1.0
La La2 1 0.41413600 0.41413600 0.50000000 1.0
In In3 1 0.00000000 0.24588600 0.00000000 1.0
In In4 1 0.24588600 0.00000000 0.00000000 1.0
In In5 1 0.75411400 0.75411400 0.00000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
2.070503,
3.7202601449587586e-16,
4.516261358320801
],
[
2.070503000000001,
2.764750097130901,
1.5962290448966816
],
[
2.0705030000000013,
3.911197169300661,
5.450588842672472
],
[
1.1830803171801172e-31,
1.6614174932746906e-16,
1.8954662521542003
],
... | [
[
4.141006,
0,
2.535634871574992e-16
],
[
2.5559322739946817e-15,
6.675947266431564,
-3.854360154110045
],
[
0,
0,
7.7087197
]
] | [
57,
57,
57,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.722875 | 0 | 0 | 189 | 189 | [
"In",
"La",
"Rh"
] |
mp-865450 | mp-865450 | ThGa3 | # generated using pymatgen
data_ThGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47084015
_cell_length_b 6.47084015
_cell_length_c 4.62174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa3
_chemical_formula_sum 'Th2 Ga6'
_cell_volume 167.59372752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Th Th1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14332100 0.28664200 0.25000000 1
Ga Ga3 1 0.71335800 0.85667900 0.25000000 1
Ga Ga4 1 0.14332100 0.85667900 0.25000000 1
Ga Ga5 1 0.85667900 0.71335800 0.75000000 1
Ga Ga6 1 0.28664200 0.14332100 0.75000000 1
Ga Ga7 1 0.85667900 0.14332100 0.75000000 1
| # generated using pymatgen
data_ThGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47084015
_cell_length_b 6.47084015
_cell_length_c 4.62174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa3
_chemical_formula_sum 'Th2 Ga6'
_cell_volume 167.59373002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Th Th1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.14332100 0.28664200 0.25000000 1.0
Ga Ga3 1 0.71335800 0.85667900 0.25000000 1.0
Ga Ga4 1 0.14332100 0.85667900 0.25000000 1.0
Ga Ga5 1 0.85667900 0.71335800 0.75000000 1.0
Ga Ga6 1 0.28664200 0.14332100 0.75000000 1.0
Ga Ga7 1 0.85667900 0.14332100 0.75000000 1.0
| [
[
1.1554357500000014,
3.735941243758055,
1.0171898259857092e-7
],
[
3.466307250000001,
1.8679706218790275,
3.235420125859492
],
[
3.466307250000002,
4.80075361314211,
-1.844309022582
],
[
3.4663072500000007,
1.6063165049899442,
4.373539838333136e-8
],
... | [
[
4.621743,
0,
2.830001385715843e-16
],
[
2.1454961560323457e-15,
5.603911865637082,
-3.2354199224215257
],
[
0,
0,
6.47084015
]
] | [
90,
90,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.526728 | 0 | 0 | 194 | 194 | [
"Th",
"Ga"
] |
mp-1006399 | mp-1006399 | CeZnIn | # generated using pymatgen
data_CeZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78309544
_cell_length_b 4.78309544
_cell_length_c 7.37412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999228
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnIn
_chemical_formula_sum 'Ce2 Zn2 In2'
_cell_volume 146.10304061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.33333300 0.66666700 0.25000000 1
In In5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_CeZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78309544
_cell_length_b 4.78309544
_cell_length_c 7.37412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnIn
_chemical_formula_sum 'Ce2 Zn2 In2'
_cell_volume 146.10302914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.33333333 0.66666667 0.25000000 1.0
In In5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.6870625
],
[
2.3915479990643385,
1.3807606662158742,
1.8435312500000012
],
[
-3.250398468205176e-16,
2.7615213324317494,
5.53059375
],
[
2.3915479990643385,
1.3807606662158742,
5.530593750000001
],
[
-3.250398... | [
[
4.783095998128676,
0,
1.35494082142912e-15
],
[
-2.3915479990643385,
4.142281998647624,
2.928801260306151e-16
],
[
0,
0,
7.374125
]
] | [
58,
58,
30,
30,
49,
49
] | [
1,
1,
1
] | -0.342506 | 0 | 0 | 194 | 194 | [
"Ce",
"In",
"Zn"
] |
mp-1112716 | mp-1112716 | Cs2KSbCl6 | # generated using pymatgen
data_Cs2KSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05365208
_cell_length_b 8.05365208
_cell_length_c 8.05365208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KSbCl6
_chemical_formula_sum 'Cs2 K1 Sb1 Cl6'
_cell_volume 369.37167981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76586200 0.23413800 0.23413800 1
Cl Cl5 1 0.23413800 0.23413800 0.76586200 1
Cl Cl6 1 0.23413800 0.76586200 0.76586200 1
Cl Cl7 1 0.23413800 0.76586200 0.23413800 1
Cl Cl8 1 0.76586200 0.23413800 0.76586200 1
Cl Cl9 1 0.76586200 0.76586200 0.23413800 1
| # generated using pymatgen
data_Cs2KSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38958400
_cell_length_b 11.38958400
_cell_length_c 11.38958400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KSbCl6
_chemical_formula_sum 'Cs8 K4 Sb4 Cl24'
_cell_volume 1477.48671854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23413800 0.00000000 1.0
Cl Cl17 1 0.73413800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76586200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73413800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26586200 1.0
Cl Cl21 1 0.76586200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73413800 0.50000000 1.0
Cl Cl23 1 0.73413800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26586200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23413800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76586200 1.0
Cl Cl27 1 0.76586200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23413800 0.50000000 1.0
Cl Cl29 1 0.23413800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76586200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23413800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76586200 1.0
Cl Cl33 1 0.26586200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73413800 0.00000000 1.0
Cl Cl35 1 0.23413800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26586200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73413800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26586200 1.0
Cl Cl39 1 0.26586200 0.50000000 0.00000000 1.0
| [
[
2.3248890981737964,
1.6439448468253641,
4.026826040000001
],
[
6.974667294521385,
4.9318345404761,
12.080478119999999
],
[
4.649778196347591,
3.287889693650732,
8.053652079999999
],
[
0,
0,
0
],
[
3.413578865510226,
5.036139553117475,
5.9... | [
[
6.974667294521385,
0,
4.0268260399999996
],
[
2.324889098173793,
6.575779387301468,
4.02682604
],
[
0,
0,
8.053652079999999
]
] | [
55,
55,
19,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.936785 | 3.4088 | 0.012231 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Sb"
] |
mp-1184955 | mp-1184955 | Li2TlCd | # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80577911
_cell_length_b 4.80577911
_cell_length_c 4.80577911
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlCd
_chemical_formula_sum 'Li2 Tl1 Cd1'
_cell_volume 78.48314880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79639800
_cell_length_b 6.79639800
_cell_length_c 6.79639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlCd
_chemical_formula_sum 'Li8 Tl4 Cd4'
_cell_volume 313.93259452
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.161926794236569,
2.942926659006667,
7.208668664999998
],
[
1.3873089314121896,
0.980975553002222,
2.402889554999998
],
[
0,
0,
0
],
[
2.7746178628243796,
1.9619511060044452,
4.805779109999998
]
] | [
[
4.16192679423657,
0,
2.4028895549999993
],
[
1.387308931412189,
3.9239022120088896,
2.402889555
],
[
0,
0,
4.805779109999999
]
] | [
3,
3,
81,
48
] | [
1,
1,
1
] | -0.249571 | 0 | 0 | 225 | 225 | [
"Cd",
"Li",
"Tl"
] |
mp-1219168 | mp-1219168 | Sm2Co16Ge | # generated using pymatgen
data_Sm2Co16Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31485780
_cell_length_b 6.31485806
_cell_length_c 6.31485780
_cell_angle_alpha 83.18296987
_cell_angle_beta 83.18297530
_cell_angle_gamma 83.18296987
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Co16Ge
_chemical_formula_sum 'Sm2 Co16 Ge1'
_cell_volume 246.87078707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65588600 0.65588600 0.65588600 1
Sm Sm1 1 0.34892000 0.34892000 0.34892000 1
Co Co2 1 0.70983700 0.99815200 0.28702800 1
Co Co3 1 0.99815200 0.28702800 0.70983700 1
Co Co4 1 0.28702800 0.70983700 0.99815200 1
Co Co5 1 0.99815200 0.70983700 0.28702800 1
Co Co6 1 0.70983700 0.28702800 0.99815200 1
Co Co7 1 0.28702800 0.99815200 0.70983700 1
Co Co8 1 0.34938700 0.85150200 0.34938700 1
Co Co9 1 0.85150200 0.34938700 0.34938700 1
Co Co10 1 0.34938700 0.34938700 0.85150200 1
Co Co11 1 0.65529400 0.15011600 0.65529400 1
Co Co12 1 0.15011600 0.65529400 0.65529400 1
Co Co13 1 0.65529400 0.65529400 0.15011600 1
Co Co14 1 0.99671500 0.50278900 0.99671500 1
Co Co15 1 0.50278900 0.99671500 0.99671500 1
Co Co16 1 0.99671500 0.99671500 0.50278900 1
Co Co17 1 0.90051300 0.90051300 0.90051300 1
Ge Ge18 1 0.09744600 0.09744600 0.09744600 1
| # generated using pymatgen
data_Sm2Co16Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38379573
_cell_length_b 8.38379573
_cell_length_c 12.16687200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Co16Ge
_chemical_formula_sum 'Sm6 Co48 Ge3'
_cell_volume 740.61234493
_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
Sm Sm0 1 0.33333333 0.66666667 0.32255267 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01558667 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65588600 1.0
Sm Sm3 1 0.00000000 0.00000000 0.34892000 1.0
Sm Sm4 1 0.66666667 0.33333333 0.98921933 1.0
Sm Sm5 1 0.66666667 0.33333333 0.68225333 1.0
Co Co6 1 0.37816467 0.04464433 0.33167233 1.0
Co Co7 1 0.66647967 0.62183533 0.33167233 1.0
Co Co8 1 0.95535567 0.33352033 0.33167233 1.0
Co Co9 1 0.66647967 0.04464433 0.33167233 1.0
Co Co10 1 0.37816467 0.33352033 0.33167233 1.0
Co Co11 1 0.95535567 0.62183533 0.33167233 1.0
Co Co12 1 0.16596167 0.83403833 0.18342533 1.0
Co Co13 1 0.66807667 0.83403833 0.18342533 1.0
Co Co14 1 0.16596167 0.33192333 0.18342533 1.0
Co Co15 1 0.50172600 0.49827400 0.15356800 1.0
Co Co16 1 0.99654800 0.49827400 0.15356800 1.0
Co Co17 1 0.50172600 0.00345200 0.15356800 1.0
Co Co18 1 0.49797533 0.50202467 0.49873967 1.0
Co Co19 1 0.00404933 0.50202467 0.49873967 1.0
Co Co20 1 0.49797533 0.99595067 0.49873967 1.0
Co Co21 1 0.33333333 0.66666667 0.56717967 1.0
Co Co22 1 0.04483133 0.37797767 0.66500567 1.0
Co Co23 1 0.33314633 0.95516867 0.66500567 1.0
Co Co24 1 0.62202233 0.66685367 0.66500567 1.0
Co Co25 1 0.33314633 0.37797767 0.66500567 1.0
Co Co26 1 0.04483133 0.66685367 0.66500567 1.0
Co Co27 1 0.62202233 0.95516867 0.66500567 1.0
Co Co28 1 0.83262833 0.16737167 0.51675867 1.0
Co Co29 1 0.33474333 0.16737167 0.51675867 1.0
Co Co30 1 0.83262833 0.66525667 0.51675867 1.0
Co Co31 1 0.16839267 0.83160733 0.48690133 1.0
Co Co32 1 0.66321467 0.83160733 0.48690133 1.0
Co Co33 1 0.16839267 0.33678533 0.48690133 1.0
Co Co34 1 0.16464200 0.83535800 0.83207300 1.0
Co Co35 1 0.67071600 0.83535800 0.83207300 1.0
Co Co36 1 0.16464200 0.32928400 0.83207300 1.0
Co Co37 1 0.00000000 0.00000000 0.90051300 1.0
Co Co38 1 0.71149800 0.71131100 0.99833900 1.0
Co Co39 1 0.99981300 0.28850200 0.99833900 1.0
Co Co40 1 0.28868900 0.00018700 0.99833900 1.0
Co Co41 1 0.99981300 0.71131100 0.99833900 1.0
Co Co42 1 0.71149800 0.00018700 0.99833900 1.0
Co Co43 1 0.28868900 0.28850200 0.99833900 1.0
Co Co44 1 0.49929500 0.50070500 0.85009200 1.0
Co Co45 1 0.00141000 0.50070500 0.85009200 1.0
Co Co46 1 0.49929500 0.99859000 0.85009200 1.0
Co Co47 1 0.83505933 0.16494067 0.82023467 1.0
Co Co48 1 0.32988133 0.16494067 0.82023467 1.0
Co Co49 1 0.83505933 0.67011867 0.82023467 1.0
Co Co50 1 0.83130867 0.16869133 0.16540633 1.0
Co Co51 1 0.33738267 0.16869133 0.16540633 1.0
Co Co52 1 0.83130867 0.66261733 0.16540633 1.0
Co Co53 1 0.66666667 0.33333333 0.23384633 1.0
Ge Ge54 1 0.33333333 0.66666667 0.76411267 1.0
Ge Ge55 1 0.00000000 0.00000000 0.09744600 1.0
Ge Ge56 1 0.66666667 0.33333333 0.43077933 1.0
| [
[
2.3866068422888698,
2.145488168135195,
2.6889044431523326
],
[
4.515573277685411,
4.059365316463331,
5.08753466830068
],
[
0.20463235430058022,
1.8091135011380304,
4.721198713451946
],
[
4.471716290563944,
0.011521943700965362,
2.3681442760268485
],
... | [
[
6.2702137236739715,
0,
0.7495679938454869
],
[
0.6652984678929811,
6.234818020002659,
0.7495673687469455
],
[
0,
0,
6.3148578
]
] | [
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32
] | [
1,
1,
1
] | -0.082987 | 0 | 0.048348 | 160 | 160 | [
"Co",
"Ge",
"Sm"
] |
mp-5244 | mp-5244 | Ti2SbP | # generated using pymatgen
data_Ti2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63798301
_cell_length_b 3.63798301
_cell_length_c 12.66618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001842
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbP
_chemical_formula_sum 'Ti4 Sb2 P2'
_cell_volume 145.17694165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666700 0.33333300 0.60000000 1
Ti Ti1 1 0.33333300 0.66666700 0.40000000 1
Ti Ti2 1 0.33333300 0.66666700 0.10000000 1
Ti Ti3 1 0.66666700 0.33333300 0.90000000 1
Sb Sb4 1 0.66666700 0.33333300 0.25000000 1
Sb Sb5 1 0.33333300 0.66666700 0.75000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63798301
_cell_length_b 3.63798301
_cell_length_c 12.66618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbP
_chemical_formula_sum 'Ti4 Sb2 P2'
_cell_volume 145.17696837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666667 0.33333333 0.60000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.40000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.10000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.90000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.25000000 1.0
Sb Sb5 1 0.33333333 0.66666667 0.75000000 1.0
P P6 1 0.00000000 0.00000000 0.50000000 1.0
P P7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-6.061751090411007e-17,
2.100390665059738,
5.066473200000001
],
[
1.8189909985596315,
1.0501953325298687,
7.5997098
],
[
1.8189909985596315,
1.0501953325298687,
11.3995647
],
[
-6.061751090411007e-17,
2.100390665059738,
1.2666183000000002
],
[
-6... | [
[
3.6379819971192626,
0,
1.0305564256811131e-15
],
[
-1.8189909985596313,
3.1505859975896064,
2.2276221242744766e-16
],
[
0,
0,
12.666183
]
] | [
22,
22,
22,
22,
51,
51,
15,
15
] | [
1,
1,
1
] | -0.955045 | 0 | 0 | 194 | 194 | [
"Ti",
"Sb",
"P"
] |
mp-1218707 | mp-1218707 | Sr2SeS | # generated using pymatgen
data_Sr2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57869049
_cell_length_b 7.57869049
_cell_length_c 7.57869077
_cell_angle_alpha 33.52427717
_cell_angle_beta 33.52427717
_cell_angle_gamma 33.52428108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SeS
_chemical_formula_sum 'Sr2 Se1 S1'
_cell_volume 118.25967733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24712100 0.24712100 0.24712100 1
Sr Sr1 1 0.75287900 0.75287900 0.75287900 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37137579
_cell_length_b 4.37137579
_cell_length_c 21.43833439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SeS
_chemical_formula_sum 'Sr6 Se3 S3'
_cell_volume 354.77904323
_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
Sr Sr0 1 0.00000000 0.00000000 0.24712100 1.0
Sr Sr1 1 0.66666667 0.33333333 0.08621233 1.0
Sr Sr2 1 0.66666667 0.33333333 0.58045433 1.0
Sr Sr3 1 0.33333333 0.66666667 0.41954567 1.0
Sr Sr4 1 0.33333333 0.66666667 0.91378767 1.0
Sr Sr5 1 0.00000000 0.00000000 0.75287900 1.0
Se Se6 1 0.00000000 0.00000000 0.00000000 1.0
Se Se7 1 0.66666667 0.33333333 0.33333333 1.0
Se Se8 1 0.33333333 0.66666667 0.66666667 1.0
S S9 1 0.33333333 0.66666667 0.16666667 1.0
S S10 1 1.00000000 1.00000000 0.50000000 1.0
S S11 1 0.66666667 0.33333333 0.83333333 1.0
| [
[
1.504619776782197,
0.9212777755293543,
2.583221315809817
],
[
4.583975594643933,
2.8067654726339106,
7.516871808216458
],
[
0,
0,
0
],
[
3.0442976857130652,
1.8640216240816325,
5.0500465620131365
]
] | [
[
4.1856369940698555,
0,
1.260701177013137
],
[
1.9029583773562748,
3.728043248163265,
1.260701177013137
],
[
0,
0,
7.57869077
]
] | [
38,
38,
34,
16
] | [
1,
1,
1
] | -2.340287 | 2.4104 | 0.006401 | 166 | 166 | [
"S",
"Se",
"Sr"
] |
mp-10580 | mp-10580 | La(AlGe)2 | # generated using pymatgen
data_La(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33591428
_cell_length_b 4.33591428
_cell_length_c 7.00660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000433
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGe)2
_chemical_formula_sum 'La1 Al2 Ge2'
_cell_volume 114.07745126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.36104400 1
Al Al2 1 0.33333300 0.66666700 0.63895600 1
Ge Ge3 1 0.66666700 0.33333300 0.72975500 1
Ge Ge4 1 0.33333300 0.66666700 0.27024500 1
| # generated using pymatgen
data_La(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33591428
_cell_length_b 4.33591428
_cell_length_c 7.00660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGe)2
_chemical_formula_sum 'La1 Al2 Ge2'
_cell_volume 114.07745605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.36104400 1.0
Al Al2 1 0.33333333 0.66666667 0.63895600 1.0
Ge Ge3 1 0.66666667 0.33333333 0.72975500 1.0
Ge Ge4 1 0.33333333 0.66666667 0.27024500 1.0
| [
[
0,
0,
0
],
[
-6.779921075999272e-17,
2.5033413313539725,
4.476914221248001
],
[
2.167956998111697,
1.2516706656769858,
2.529693778752001
],
[
-6.779921075999272e-17,
2.5033413313539725,
1.8935007789600002
],
[
2.167956998111697,
1.25167066567... | [
[
4.335913996223394,
0,
1.2282644701229968e-15
],
[
-2.1679569981116984,
3.755011997030959,
2.65498177218965e-16
],
[
0,
0,
7.006608
]
] | [
57,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.477087 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"La"
] |
mp-8116 | mp-8116 | K(MoS)3 | # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00104557
_cell_length_b 9.00104557
_cell_length_c 4.45531400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(MoS)3
_chemical_formula_sum 'K2 Mo6 S6'
_cell_volume 312.60425412
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
K K1 1 0.66666700 0.33333300 0.25000000 1
Mo Mo2 1 0.96637800 0.81430200 0.25000000 1
Mo Mo3 1 0.84792400 0.03362200 0.25000000 1
Mo Mo4 1 0.15207600 0.96637800 0.75000000 1
Mo Mo5 1 0.03362200 0.18569800 0.75000000 1
Mo Mo6 1 0.18569800 0.15207600 0.25000000 1
Mo Mo7 1 0.81430200 0.84792400 0.75000000 1
S S8 1 0.93546900 0.65206900 0.75000000 1
S S9 1 0.06453100 0.34793100 0.25000000 1
S S10 1 0.28340000 0.93546900 0.25000000 1
S S11 1 0.65206900 0.71660000 0.25000000 1
S S12 1 0.34793100 0.28340000 0.75000000 1
S S13 1 0.71660000 0.06453100 0.75000000 1
| # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00104557
_cell_length_b 9.00104557
_cell_length_c 4.45531400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(MoS)3
_chemical_formula_sum 'K2 Mo6 S6'
_cell_volume 312.60424417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
K K1 1 0.66666667 0.33333333 0.25000000 1.0
Mo Mo2 1 0.96637800 0.81430200 0.25000000 1.0
Mo Mo3 1 0.84792400 0.03362200 0.25000000 1.0
Mo Mo4 1 0.15207600 0.96637800 0.75000000 1.0
Mo Mo5 1 0.03362200 0.18569800 0.75000000 1.0
Mo Mo6 1 0.18569800 0.15207600 0.25000000 1.0
Mo Mo7 1 0.81430200 0.84792400 0.75000000 1.0
S S8 1 0.93546900 0.65206900 0.75000000 1.0
S S9 1 0.06453100 0.34793100 0.25000000 1.0
S S10 1 0.28340000 0.93546900 0.25000000 1.0
S S11 1 0.65206900 0.71660000 0.25000000 1.0
S S12 1 0.34793100 0.28340000 0.75000000 1.0
S S13 1 0.71660000 0.06453100 0.75000000 1.0
| [
[
1.113828500000002,
5.196756248304018,
-2.8661359731861247e-7
],
[
3.341485500000001,
2.598378124152009,
4.500522641693203
],
[
3.3414855,
0.26208800787071596,
7.480885972364627
],
[
3.3414855000000006,
1.1854528548256225,
0.9870545918256276
],
[
... | [
[
4.455314,
0,
2.7280930146481956e-16
],
[
2.984420746231471e-15,
7.795134372456026,
-4.5005232149203955
],
[
0,
0,
9.00104557
]
] | [
19,
19,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.01356 | 0.704 | 0 | 176 | 176 | [
"K",
"Mo",
"S"
] |
mp-505589 | mp-505589 | BaYFeCuO5 | # generated using pymatgen
data_BaYFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89946500
_cell_length_b 3.89946500
_cell_length_c 7.94520300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFeCuO5
_chemical_formula_sum 'Ba1 Y1 Fe1 Cu1 O5'
_cell_volume 120.81338457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.99775900 1
Y Y1 1 0.50000000 0.50000000 0.46400000 1
Fe Fe2 1 0.00000000 0.00000000 0.70534500 1
Cu Cu3 1 0.00000000 0.00000000 0.25515300 1
O O4 1 0.50000000 0.00000000 0.63616600 1
O O5 1 0.00000000 0.50000000 0.63616600 1
O O6 1 0.50000000 0.00000000 0.27651400 1
O O7 1 0.00000000 0.50000000 0.27651400 1
O O8 1 0.00000000 0.00000000 0.94030000 1
| # generated using pymatgen
data_BaYFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89946500
_cell_length_b 3.89946500
_cell_length_c 7.94520300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFeCuO5
_chemical_formula_sum 'Ba1 Y1 Fe1 Cu1 O5'
_cell_volume 120.81338457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.99775900 1.0
Y Y1 1 0.50000000 0.50000000 0.46400000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.70534500 1.0
Cu Cu3 1 0.00000000 0.00000000 0.25515300 1.0
O O4 1 0.50000000 0.00000000 0.63616600 1.0
O O5 1 0.00000000 0.50000000 0.63616600 1.0
O O6 1 0.50000000 0.00000000 0.27651400 1.0
O O7 1 0.00000000 0.50000000 0.27651400 1.0
O O8 1 0.00000000 0.00000000 0.94030000 1.0
| [
[
1.9497324999999999,
1.9497325,
7.927397800077
],
[
1.9497324999999999,
1.9497325,
3.6865741920000006
],
[
0,
0,
5.604109210035
],
[
0,
0,
2.027242381059
],
[
1.9497325,
0,
5.054468011698001
],
[
-1.1938668326592836e-16,
1.9497... | [
[
3.899465,
0,
2.387733665318567e-16
],
[
-2.387733665318567e-16,
3.899465,
2.387733665318567e-16
],
[
0,
0,
7.945203
]
] | [
56,
39,
26,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46778 | 0 | 0.010365 | 99 | 99 | [
"Ba",
"Cu",
"Fe",
"O",
"Y"
] |
mp-1909 | mp-1909 | LaMg2 | # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21009884
_cell_length_b 6.21009884
_cell_length_c 6.21009884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La2 Mg4'
_cell_volume 169.34818214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.62500000 1
Mg Mg3 1 0.12500000 0.62500000 0.62500000 1
Mg Mg4 1 0.62500000 0.12500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
| # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78240600
_cell_length_b 8.78240600
_cell_length_c 8.78240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La8 Mg16'
_cell_volume 677.39272930
_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
La La0 1 0.50000000 0.00000000 0.00000000 1.0
La La1 1 0.25000000 0.25000000 0.75000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.25000000 0.75000000 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.50000000 1.0
La La5 1 0.75000000 0.25000000 0.25000000 1.0
La La6 1 0.00000000 0.50000000 0.00000000 1.0
La La7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg9 1 0.37500000 0.62500000 0.87500000 1.0
Mg Mg10 1 0.37500000 0.37500000 0.12500000 1.0
Mg Mg11 1 0.12500000 0.87500000 0.87500000 1.0
Mg Mg12 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg13 1 0.37500000 0.12500000 0.37500000 1.0
Mg Mg14 1 0.37500000 0.87500000 0.62500000 1.0
Mg Mg15 1 0.12500000 0.37500000 0.37500000 1.0
Mg Mg16 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg17 1 0.87500000 0.62500000 0.37500000 1.0
Mg Mg18 1 0.87500000 0.37500000 0.62500000 1.0
Mg Mg19 1 0.62500000 0.87500000 0.37500000 1.0
Mg Mg20 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg21 1 0.87500000 0.12500000 0.87500000 1.0
Mg Mg22 1 0.87500000 0.87500000 0.12500000 1.0
Mg Mg23 1 0.62500000 0.37500000 0.87500000 1.0
| [
[
0,
0,
0
],
[
5.378103355452275,
3.8028933525624273,
9.31514826
],
[
5.378103355452274,
1.9014466762812137,
6.21009884
],
[
2.6890516777261375,
1.9014466762812137,
7.76262355
],
[
2.6890516777261375,
1.901446676281214,
4.65757413
],
[
... | [
[
5.378103355452275,
0,
3.1050494199999994
],
[
1.792701118484091,
5.070524470083236,
3.1050494200000003
],
[
0,
0,
6.21009884
]
] | [
57,
57,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.124504 | 0 | 0.000514 | 227 | 227 | [
"La",
"Mg"
] |
mp-1104829 | mp-1104829 | Nb5SnSe8 | # generated using pymatgen
data_Nb5SnSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50820259
_cell_length_b 9.50820259
_cell_length_c 9.41326925
_cell_angle_alpha 76.95150374
_cell_angle_beta 76.95150374
_cell_angle_gamma 20.96173087
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5SnSe8
_chemical_formula_sum 'Nb5 Sn1 Se8'
_cell_volume 296.31214163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.36018300 0.36018300 0.99809600 1
Nb Nb2 1 0.63981700 0.63981700 0.00190400 1
Nb Nb3 1 0.28740900 0.28740900 0.36963800 1
Nb Nb4 1 0.71259100 0.71259100 0.63036200 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Se Se6 1 0.56981400 0.56981400 0.80005300 1
Se Se7 1 0.43018600 0.43018600 0.19994700 1
Se Se8 1 0.08342400 0.08342400 0.19573500 1
Se Se9 1 0.91657600 0.91657600 0.80426500 1
Se Se10 1 0.14985400 0.14985400 0.49205900 1
Se Se11 1 0.85014600 0.85014600 0.50794100 1
Se Se12 1 0.24058700 0.24058700 0.84248700 1
Se Se13 1 0.75941300 0.75941300 0.15751300 1
| # generated using pymatgen
data_Nb5SnSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.69913001
_cell_length_b 3.45922000
_cell_length_c 9.41326925
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.27390709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5SnSe8
_chemical_formula_sum 'Nb10 Sn2 Se16'
_cell_volume 592.62428366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.63981700 0.00000000 0.99809600 1.0
Nb Nb2 1 0.86018300 0.50000000 0.00190400 1.0
Nb Nb3 1 0.71259100 0.00000000 0.36963800 1.0
Nb Nb4 1 0.78740900 0.50000000 0.63036200 1.0
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.13981700 0.50000000 0.99809600 1.0
Nb Nb7 1 0.36018300 0.00000000 0.00190400 1.0
Nb Nb8 1 0.21259100 0.50000000 0.36963800 1.0
Nb Nb9 1 0.28740900 0.00000000 0.63036200 1.0
Sn Sn10 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.00000000 0.50000000 1.0
Se Se12 1 0.93018600 0.50000000 0.80005300 1.0
Se Se13 1 0.56981400 0.00000000 0.19994700 1.0
Se Se14 1 0.91657600 0.00000000 0.19573500 1.0
Se Se15 1 0.58342400 0.50000000 0.80426500 1.0
Se Se16 1 0.85014600 0.00000000 0.49205900 1.0
Se Se17 1 0.64985400 0.50000000 0.50794100 1.0
Se Se18 1 0.75941300 0.00000000 0.84248700 1.0
Se Se19 1 0.74058700 0.50000000 0.15751300 1.0
Se Se20 1 0.43018600 0.00000000 0.80005300 1.0
Se Se21 1 0.06981400 0.50000000 0.19994700 1.0
Se Se22 1 0.41657600 0.50000000 0.19573500 1.0
Se Se23 1 0.08342400 0.00000000 0.80426500 1.0
Se Se24 1 0.35014600 0.50000000 0.49205900 1.0
Se Se25 1 0.14985400 0.00000000 0.50794100 1.0
Se Se26 1 0.25941300 0.50000000 0.84248700 1.0
Se Se27 1 0.24058700 0.00000000 0.15751300 1.0
| [
[
0,
0,
0
],
[
1.7839249055741422,
9.144335972283901,
0.13496659877014372
],
[
1.2244158264983296,
0.01744402912267849,
6.618691703578827
],
[
2.2785535258250733,
3.3865420361599248,
2.808726831492802
],
[
0.729787206247398,
5.775237965246653,
... | [
[
3.401505379172275,
0,
-0.6292568390707403
],
[
-0.39316464709980375,
9.161780001406578,
-2.1252874485802895
],
[
0,
0,
9.50820259
]
] | [
41,
41,
41,
41,
41,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.996447 | 0 | 0.073509 | 12 | 12 | [
"Nb",
"Se",
"Sn"
] |
mp-626 | mp-626 | La4Rh3 | # generated using pymatgen
data_La4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81499419
_cell_length_b 7.81499419
_cell_length_c 7.81499419
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Rh3
_chemical_formula_sum 'La8 Rh6'
_cell_volume 367.42109564
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11113300 0.50000000 0.00000000 1
La La1 1 0.50000000 0.00000000 0.61113300 1
La La2 1 0.38886700 0.38886700 0.38886700 1
La La3 1 0.00000000 0.11113300 0.50000000 1
La La4 1 0.88886700 0.88886700 0.88886700 1
La La5 1 0.00000000 0.61113300 0.50000000 1
La La6 1 0.61113300 0.50000000 0.00000000 1
La La7 1 0.50000000 0.00000000 0.11113300 1
Rh Rh8 1 0.87500000 0.25000000 0.12500000 1
Rh Rh9 1 0.12500000 0.87500000 0.25000000 1
Rh Rh10 1 0.37500000 0.62500000 0.75000000 1
Rh Rh11 1 0.25000000 0.12500000 0.87500000 1
Rh Rh12 1 0.75000000 0.37500000 0.62500000 1
Rh Rh13 1 0.62500000 0.75000000 0.37500000 1
| # generated using pymatgen
data_La4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02397800
_cell_length_b 9.02397800
_cell_length_c 9.02397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Rh3
_chemical_formula_sum 'La16 Rh12'
_cell_volume 734.84219107
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80556650 0.30556650 0.19443350 1.0
La La1 1 0.55556650 0.94443350 0.05556650 1.0
La La2 1 0.19443350 0.19443350 0.19443350 1.0
La La3 1 0.19443350 0.80556650 0.30556650 1.0
La La4 1 0.44443350 0.44443350 0.44443350 1.0
La La5 1 0.94443350 0.05556650 0.55556650 1.0
La La6 1 0.05556650 0.55556650 0.94443350 1.0
La La7 1 0.30556650 0.19443350 0.80556650 1.0
La La8 1 0.30556650 0.80556650 0.69443350 1.0
La La9 1 0.05556650 0.44443350 0.55556650 1.0
La La10 1 0.69443350 0.69443350 0.69443350 1.0
La La11 1 0.69443350 0.30556650 0.80556650 1.0
La La12 1 0.94443350 0.94443350 0.94443350 1.0
La La13 1 0.44443350 0.55556650 0.05556650 1.0
La La14 1 0.55556650 0.05556650 0.44443350 1.0
La La15 1 0.80556650 0.69443350 0.30556650 1.0
Rh Rh16 1 0.37500000 0.50000000 0.75000000 1.0
Rh Rh17 1 0.75000000 0.37500000 0.50000000 1.0
Rh Rh18 1 0.25000000 0.12500000 0.50000000 1.0
Rh Rh19 1 0.50000000 0.75000000 0.37500000 1.0
Rh Rh20 1 0.50000000 0.25000000 0.12500000 1.0
Rh Rh21 1 0.12500000 0.50000000 0.25000000 1.0
Rh Rh22 1 0.87500000 0.00000000 0.25000000 1.0
Rh Rh23 1 0.25000000 0.87500000 0.00000000 1.0
Rh Rh24 1 0.75000000 0.62500000 0.00000000 1.0
Rh Rh25 1 0.00000000 0.25000000 0.87500000 1.0
Rh Rh26 1 0.00000000 0.75000000 0.62500000 1.0
Rh Rh27 1 0.62500000 0.00000000 0.75000000 1.0
| [
[
5.526035387754376,
3.1904580179641124,
-3.0389933465489625
],
[
1.4325952020865873,
2.481327676143301,
4.920494876669677
],
[
0.8188331876630746,
6.380916035928226,
-4.19699834490078
],
[
1.4325952020865869,
3.8995883597849246,
1.012997781669677
],
[... | [
[
7.368047183672503,
0,
-2.604998064488309
],
[
-3.6840235918362523,
6.380916035928226,
-2.6049980627558464
],
[
0,
0,
7.81499419
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.70523 | 0 | 0 | 220 | 220 | [
"La",
"Rh"
] |
mp-21853 | mp-21853 | SmIn2Ir | # generated using pymatgen
data_SmIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60696883
_cell_length_b 5.60696883
_cell_length_c 8.09340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.93032583
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn2Ir
_chemical_formula_sum 'Sm2 In4 Ir2'
_cell_volume 183.24442000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92947300 0.07052700 0.75000000 1
Sm Sm1 1 0.07052700 0.92947300 0.25000000 1
In In2 1 0.64448900 0.35551100 0.55129100 1
In In3 1 0.35551100 0.64448900 0.44870900 1
In In4 1 0.64448900 0.35551100 0.94870900 1
In In5 1 0.35551100 0.64448900 0.05129100 1
Ir Ir6 1 0.77989400 0.22010600 0.25000000 1
Ir Ir7 1 0.22010600 0.77989400 0.75000000 1
| # generated using pymatgen
data_SmIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38791000
_cell_length_b 10.31981800
_cell_length_c 8.09340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn2Ir
_chemical_formula_sum 'Sm4 In8 Ir4'
_cell_volume 366.48884036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07052700 0.25000000 1.0
Sm Sm1 1 0.50000000 0.42947300 0.75000000 1.0
Sm Sm2 1 0.50000000 0.57052700 0.25000000 1.0
Sm Sm3 1 0.00000000 0.92947300 0.75000000 1.0
In In4 1 0.00000000 0.35551100 0.05129100 1.0
In In5 1 0.50000000 0.14448900 0.94870900 1.0
In In6 1 0.00000000 0.35551100 0.44870900 1.0
In In7 1 0.50000000 0.14448900 0.55129100 1.0
In In8 1 0.50000000 0.85551100 0.05129100 1.0
In In9 1 0.00000000 0.64448900 0.94870900 1.0
In In10 1 0.50000000 0.85551100 0.44870900 1.0
In In11 1 0.00000000 0.64448900 0.55129100 1.0
Ir Ir12 1 0.00000000 0.22010600 0.75000000 1.0
Ir Ir13 1 0.50000000 0.27989400 0.25000000 1.0
Ir Ir14 1 0.50000000 0.72010600 0.75000000 1.0
Ir Ir15 1 0.00000000 0.77989400 0.25000000 1.0
| [
[
6.099514604820071e-16,
0.7278258044376165,
2.02335
],
[
2.1939550010393547,
4.4320831980551585,
6.070050000000002
],
[
2.3351066895126035e-15,
3.668808818770418,
3.631581420600001
],
[
2.193955001039354,
1.4911001837223565,
4.461818579400001
],
[
... | [
[
4.387910002078706,
0,
1.2429937398077767e-15
],
[
-2.1939550010393503,
5.159909002492775,
3.433278215289239e-16
],
[
0,
0,
8.0934
]
] | [
62,
62,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.537526 | 0 | 0 | 63 | 63 | [
"In",
"Ir",
"Sm"
] |
mp-1215403 | mp-1215403 | ZnHgTe2 | # generated using pymatgen
data_ZnHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54060900
_cell_length_b 4.54060900
_cell_length_c 6.42513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHgTe2
_chemical_formula_sum 'Zn1 Hg1 Te2'
_cell_volume 132.46776168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.00000000 0.50000000 0.27178200 1
Te Te3 1 0.50000000 0.00000000 0.72821800 1
| # generated using pymatgen
data_ZnHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54060900
_cell_length_b 4.54060900
_cell_length_c 6.42513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHgTe2
_chemical_formula_sum 'Zn1 Hg1 Te2'
_cell_volume 132.46776168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
Te Te2 1 0.00000000 0.50000000 0.27178200 1.0
Te Te3 1 0.50000000 0.00000000 0.72821800 1.0
| [
[
2.2703045,
2.2703045,
3.2125655000000006
],
[
0,
0,
0
],
[
-1.390160569507416e-16,
2.2703045,
1.7462349534420003
],
[
2.2703045,
0,
4.678896046558001
]
] | [
[
4.540609,
0,
2.780321139014832e-16
],
[
-2.780321139014832e-16,
4.540609,
2.780321139014832e-16
],
[
0,
0,
6.425131
]
] | [
30,
80,
52,
52
] | [
1,
1,
1
] | -0.521203 | 0 | 0.010606 | 115 | 115 | [
"Hg",
"Te",
"Zn"
] |
mp-1186223 | mp-1186223 | NbFeRu2 | # generated using pymatgen
data_NbFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33975898
_cell_length_b 4.33975898
_cell_length_c 4.33975898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeRu2
_chemical_formula_sum 'Nb1 Fe1 Ru2'
_cell_volume 57.79387738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 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_NbFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13734601
_cell_length_b 6.13734601
_cell_length_c 6.13734601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeRu2
_chemical_formula_sum 'Nb4 Fe4 Ru8'
_cell_volume 231.17551030
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 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
],
[
2.5055610153210957,
1.771699184610197,
4.339758979999999
],
[
3.758341522981644,
2.6575487769152963,
6.50963847
],
[
1.2527805076605478,
0.8858495923050987,
2.169879490000001
]
] | [
[
3.758341522981644,
0,
2.1698794899999996
],
[
1.2527805076605476,
3.543398369220395,
2.16987949
],
[
0,
0,
4.33975898
]
] | [
41,
26,
44,
44
] | [
1,
1,
1
] | -0.089629 | 0 | 0.032616 | 225 | 225 | [
"Fe",
"Nb",
"Ru"
] |
mp-1184005 | mp-1184005 | GaCuNi2 | # generated using pymatgen
data_GaCuNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04483181
_cell_length_b 4.04483181
_cell_length_c 4.04483181
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuNi2
_chemical_formula_sum 'Ga1 Cu1 Ni2'
_cell_volume 46.79359421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GaCuNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72025600
_cell_length_b 5.72025600
_cell_length_c 5.72025600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuNi2
_chemical_formula_sum 'Ga4 Cu4 Ni8'
_cell_volume 187.17437717
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.335284734330261,
1.651295671646353,
4.04483181
],
[
3.5029271014953913,
2.476943507469529,
6.067247715
],
[
1.1676423671651304,
0.8256478358231761,
2.0224159050000003
]
] | [
[
3.5029271014953913,
0,
2.0224159050000003
],
[
1.1676423671651304,
3.3025913432927045,
2.022415905
],
[
0,
0,
4.044831809999999
]
] | [
31,
29,
28,
28
] | [
1,
1,
1
] | -0.258106 | 0 | 0.002275 | 225 | 225 | [
"Cu",
"Ga",
"Ni"
] |
mp-1188805 | mp-1188805 | Tb3Co11B4 | # generated using pymatgen
data_Tb3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03574603
_cell_length_b 5.03681168
_cell_length_c 9.76403700
_cell_angle_alpha 90.00008808
_cell_angle_beta 89.99981944
_cell_angle_gamma 119.99299678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Co11B4
_chemical_formula_sum 'Tb3 Co11 B4'
_cell_volume 214.49156790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997900 0.00000000 0.00004200 1
Tb Tb1 1 0.99999500 0.00000000 0.34162600 1
Tb Tb2 1 0.00000700 0.00000000 0.65833300 1
Co Co3 1 0.33324000 0.66652700 0.00002900 1
Co Co4 1 0.66671300 0.33347300 0.00002900 1
Co Co5 1 0.50000300 0.00000000 0.49997800 1
Co Co6 1 0.50000300 0.50000100 0.50003300 1
Co Co7 1 0.00000200 0.49999900 0.50003300 1
Co Co8 1 0.50000200 0.00000000 0.20141000 1
Co Co9 1 0.49999100 0.50001200 0.20154400 1
Co Co10 1 0.99997900 0.49998800 0.20154400 1
Co Co11 1 0.50000200 0.00000000 0.79851000 1
Co Co12 1 0.50000200 0.49999800 0.79848500 1
Co Co13 1 0.00000400 0.50000200 0.79848500 1
B B14 1 0.33324800 0.66652400 0.34909500 1
B B15 1 0.66672400 0.33347600 0.34909500 1
B B16 1 0.66658600 0.33316400 0.65086600 1
B B17 1 0.33342100 0.66683600 0.65086600 1
| # generated using pymatgen
data_Tb3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627885
_cell_length_b 5.03627885
_cell_length_c 9.76403700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Co11B4
_chemical_formula_sum 'Tb3 Co11 B4'
_cell_volume 214.47643660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.34162600 1.0
Tb Tb2 1 0.00000000 0.00000000 0.65837400 1.0
Co Co3 1 0.33333333 0.66666667 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.50000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.50000000 0.00000000 0.20141000 1.0
Co Co9 1 0.50000000 0.50000000 0.20141000 1.0
Co Co10 1 0.00000000 0.50000000 0.20141000 1.0
Co Co11 1 0.50000000 0.00000000 0.79859000 1.0
Co Co12 1 0.50000000 0.50000000 0.79859000 1.0
Co Co13 1 0.00000000 0.50000000 0.79859000 1.0
B B14 1 0.33333333 0.66666667 0.34909500 1.0
B B15 1 0.66666667 0.33333333 0.34909500 1.0
B B16 1 0.66666667 0.33333333 0.65090500 1.0
B B17 1 0.33333333 0.66666667 0.65090500 1.0
| [
[
5.035640279308365,
0,
0.0004259587020702038
],
[
5.035720851244845,
0,
3.3356647735639817
],
[
0.00003525022220982496,
0,
6.427987770432086
],
[
5.035627928977603,
2.907600502868135,
0.0002991539683244567
],
[
2.517521471648693,
1.45471415635... | [
[
5.0357460299749945,
0,
0.000015869481329311708
],
[
2.5178733736140986,
4.36231465922331,
0.000008126461222046998
],
[
0,
0,
9.764037
]
] | [
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.360475 | 0 | 0.003917 | 191 | 191 | [
"B",
"Co",
"Tb"
] |
mp-1184375 | mp-1184375 | EuAu3 | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12499237
_cell_length_b 5.12499237
_cell_length_c 5.12499237
_cell_angle_alpha 124.20302907
_cell_angle_beta 124.20302907
_cell_angle_gamma 82.86231088
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu3
_chemical_formula_sum 'Eu1 Au3'
_cell_volume 88.38427257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.25000000 0.75000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79603400
_cell_length_b 4.79603400
_cell_length_c 7.68494000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu3
_chemical_formula_sum 'Eu2 Au6'
_cell_volume 176.76854543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.00000000 0.75000000 1.0
Au Au3 1 0.00000000 0.50000000 0.75000000 1.0
Au Au4 1 0.50000000 0.50000000 0.00000000 1.0
Au Au5 1 0.00000000 0.50000000 0.25000000 1.0
Au Au6 1 0.50000000 0.00000000 0.25000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.8819441679268674,
1.0171765485804265,
0.3184009267356542
],
[
0.16857383668843084,
3.0515296457412804,
0.31840092656277647
],
[
1.5252590023076489,
2.034353097160853,
2.8808971116492152
]
] | [
[
4.238629333546086,
0,
-2.2440952581779072
],
[
-1.1881113289307876,
4.068706194321707,
-2.244095258523662
],
[
0,
0,
5.12499237
]
] | [
63,
79,
79,
79
] | [
1,
1,
1
] | -0.527328 | 0 | 0.058548 | 139 | 139 | [
"Au",
"Eu"
] |
mp-6980 | mp-6980 | ScCuS2 | # generated using pymatgen
data_ScCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75108843
_cell_length_b 3.75108843
_cell_length_c 6.01442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuS2
_chemical_formula_sum 'Sc1 Cu1 S2'
_cell_volume 73.28913678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00265100 1
Cu Cu1 1 0.33333300 0.66666700 0.40013100 1
S S2 1 0.66666700 0.33333300 0.26130000 1
S S3 1 0.33333300 0.66666700 0.77871800 1
| # generated using pymatgen
data_ScCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75108843
_cell_length_b 3.75108843
_cell_length_c 6.01442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuS2
_chemical_formula_sum 'Sc1 Cu1 S2'
_cell_volume 73.28914230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00265100 1.0
Cu Cu1 1 0.33333333 0.66666667 0.40013100 1.0
S S2 1 0.66666667 0.33333333 0.26130000 1.0
S S3 1 0.33333333 0.66666667 0.77871800 1.0
| [
[
0,
0,
5.998484748721
],
[
1.8755439984148508,
1.0828459990891233,
3.6078695098010005
],
[
-8.789668251326175e-16,
2.165691998178247,
4.442858702300001
],
[
1.8755439984148508,
1.0828459990891233,
1.3308848779780007
]
] | [
[
3.7510879968297024,
0,
1.062596747726956e-15
],
[
-1.8755439984148519,
3.24853799726737,
2.296879219559085e-16
],
[
0,
0,
6.014429
]
] | [
21,
29,
16,
16
] | [
1,
1,
1
] | -1.533377 | 0.9184 | 0 | 156 | 156 | [
"Sc",
"Cu",
"S"
] |
mp-7980 | mp-7980 | Ba3SrTa2O9 | # generated using pymatgen
data_Ba3SrTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02189248
_cell_length_b 6.02189248
_cell_length_c 7.67679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000522
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrTa2O9
_chemical_formula_sum 'Ba3 Sr1 Ta2 O9'
_cell_volume 241.08852814
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.69503200 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666700 0.33333300 0.30496800 1
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1
Ta Ta4 1 0.33333300 0.66666700 0.16555300 1
Ta Ta5 1 0.66666700 0.33333300 0.83444700 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.82213100 0.17786900 0.70067100 1
O O10 1 0.82213100 0.64426200 0.70067100 1
O O11 1 0.35573800 0.17786900 0.70067100 1
O O12 1 0.17786900 0.82213100 0.29932900 1
O O13 1 0.17786900 0.35573800 0.29932900 1
O O14 1 0.64426200 0.82213100 0.29932900 1
| # generated using pymatgen
data_Ba3SrTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02189248
_cell_length_b 6.02189248
_cell_length_c 7.67679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrTa2O9
_chemical_formula_sum 'Ba3 Sr1 Ta2 O9'
_cell_volume 241.08854119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.69503200 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.30496800 1.0
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta4 1 0.33333333 0.66666667 0.16555300 1.0
Ta Ta5 1 0.66666667 0.33333333 0.83444700 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.82213100 0.17786900 0.70067100 1.0
O O10 1 0.82213100 0.64426200 0.70067100 1.0
O O11 1 0.35573800 0.17786900 0.70067100 1.0
O O12 1 0.17786900 0.82213100 0.29932900 1.0
O O13 1 0.17786900 0.35573800 0.29932900 1.0
O O14 1 0.64426200 0.82213100 0.29932900 1.0
| [
[
3.01094600243552,
1.738370667898795,
2.3411768175600014
],
[
0,
0,
0
],
[
1.1476355422437124e-15,
3.4767413357975903,
5.335618182440001
],
[
0,
0,
3.8383975
],
[
3.01094600243552,
1.738370667898795,
6.405878557365001
],
[
1.147635... | [
[
6.021892004871039,
0,
1.7058631695516123e-15
],
[
-3.0109460024355195,
5.215112003696386,
3.6873456752207587e-16
],
[
0,
0,
7.676795
]
] | [
56,
56,
56,
38,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.390991 | 3.3835 | 0.014887 | 164 | 164 | [
"Ba",
"O",
"Sr",
"Ta"
] |
mp-31492 | mp-31492 | CeGaNi | # generated using pymatgen
data_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89442955
_cell_length_b 6.89442955
_cell_length_c 3.99527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999564
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaNi
_chemical_formula_sum 'Ce3 Ga3 Ni3'
_cell_volume 164.46507150
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.57905100 0.50000000 1
Ce Ce1 1 0.42094900 0.42094900 0.50000000 1
Ce Ce2 1 0.57905100 0.00000000 0.50000000 1
Ga Ga3 1 0.23750800 0.00000000 0.00000000 1
Ga Ga4 1 0.76249200 0.76249200 0.00000000 1
Ga Ga5 1 0.00000000 0.23750800 0.00000000 1
Ni Ni6 1 0.66666700 0.33333300 0.00000000 1
Ni Ni7 1 0.33333300 0.66666700 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89442955
_cell_length_b 6.89442955
_cell_length_c 3.99527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaNi
_chemical_formula_sum 'Ce3 Ga3 Ni3'
_cell_volume 164.46506448
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.57905100 0.50000000 1.0
Ce Ce1 1 0.42094900 0.42094900 0.50000000 1.0
Ce Ce2 1 0.57905100 0.00000000 0.50000000 1.0
Ga Ga3 1 0.23750800 0.00000000 0.00000000 1.0
Ga Ga4 1 0.76249200 0.76249200 0.00000000 1.0
Ga Ga5 1 0.00000000 0.23750800 0.00000000 1.0
Ni Ni6 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni7 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.997636,
6.744447087834015e-16,
3.992226325357048
],
[
1.9976360000000013,
3.4573695673131315,
-1.996113425771742
],
[
1.9976360000000009,
2.513381829909447,
1.4511014210622843
],
[
1.7430133954761277e-15,
4.552650174371038,
2.6284733417792228
],
[
... | [
[
3.995272,
0,
2.446398533261522e-16
],
[
2.2859431908480717e-15,
5.970751397222579,
-3.4472152293524103
],
[
0,
0,
6.89442955
]
] | [
58,
58,
58,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.613873 | 0 | 0 | 189 | 189 | [
"Ce",
"Ga",
"Ni"
] |
mp-989560 | mp-989560 | Cs2TlSiH6 | # generated using pymatgen
data_Cs2TlSiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34900855
_cell_length_b 6.34900855
_cell_length_c 6.34900855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlSiH6
_chemical_formula_sum 'Cs2 Tl1 Si1 H6'
_cell_volume 180.96839642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.31519100 0.68480900 0.68480900 1
H H5 1 0.31519100 0.68480900 0.31519100 1
H H6 1 0.68480900 0.31519100 0.68480900 1
H H7 1 0.68480900 0.68480900 0.31519100 1
H H8 1 0.31519100 0.31519100 0.68480900 1
H H9 1 0.68480900 0.31519100 0.31519100 1
| # generated using pymatgen
data_Cs2TlSiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97885400
_cell_length_b 8.97885400
_cell_length_c 8.97885400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlSiH6
_chemical_formula_sum 'Cs8 Tl4 Si4 H24'
_cell_volume 723.87358545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
H H16 1 0.00000000 0.68480900 0.00000000 1.0
H H17 1 0.00000000 0.50000000 0.81519100 1.0
H H18 1 0.00000000 0.50000000 0.18480900 1.0
H H19 1 0.68480900 0.00000000 0.00000000 1.0
H H20 1 0.81519100 0.50000000 0.00000000 1.0
H H21 1 0.00000000 0.31519100 0.00000000 1.0
H H22 1 0.00000000 0.18480900 0.50000000 1.0
H H23 1 0.00000000 0.00000000 0.31519100 1.0
H H24 1 0.00000000 0.00000000 0.68480900 1.0
H H25 1 0.68480900 0.50000000 0.50000000 1.0
H H26 1 0.81519100 0.00000000 0.50000000 1.0
H H27 1 0.00000000 0.81519100 0.50000000 1.0
H H28 1 0.50000000 0.68480900 0.50000000 1.0
H H29 1 0.50000000 0.50000000 0.31519100 1.0
H H30 1 0.50000000 0.50000000 0.68480900 1.0
H H31 1 0.18480900 0.00000000 0.50000000 1.0
H H32 1 0.31519100 0.50000000 0.50000000 1.0
H H33 1 0.50000000 0.31519100 0.50000000 1.0
H H34 1 0.50000000 0.18480900 0.00000000 1.0
H H35 1 0.50000000 0.00000000 0.81519100 1.0
H H36 1 0.50000000 0.00000000 0.18480900 1.0
H H37 1 0.18480900 0.50000000 0.00000000 1.0
H H38 1 0.31519100 0.00000000 0.00000000 1.0
H H39 1 0.50000000 0.81519100 0.00000000 1.0
| [
[
5.498402693144603,
3.8879578300169233,
9.523512825
],
[
1.832800897714867,
1.2959859433389738,
3.1745042750000003
],
[
0,
0,
0
],
[
3.665601795429736,
2.5919718866779484,
6.349008550000001
],
[
4.34303799764131,
1.6339324218678175,
7.5223... | [
[
5.498402693144602,
0,
3.1745042750000003
],
[
1.8328008977148675,
5.183943773355898,
3.1745042750000003
],
[
0,
0,
6.349008549999999
]
] | [
55,
55,
81,
14,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.141763 | 0 | 0.012642 | 225 | 225 | [
"Cs",
"Tl",
"Si",
"H"
] |
mp-1208852 | mp-1208852 | Sn4Rh | # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86574784
_cell_length_b 6.86574784
_cell_length_c 8.79735700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Rh
_chemical_formula_sum 'Sn12 Rh3'
_cell_volume 359.13567857
_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
Sn Sn0 1 0.23627400 0.49898100 0.93038300 1
Sn Sn1 1 0.50101900 0.73729300 0.26371600 1
Sn Sn2 1 0.49898100 0.23627400 0.06961700 1
Sn Sn3 1 0.26270700 0.76372600 0.59704900 1
Sn Sn4 1 0.73729300 0.50101900 0.73628400 1
Sn Sn5 1 0.76372600 0.26270700 0.40295100 1
Sn Sn6 1 0.62988000 0.00000000 0.83333300 1
Sn Sn7 1 0.00000000 0.62988000 0.16666700 1
Sn Sn8 1 0.37012000 0.37012000 0.50000000 1
Sn Sn9 1 0.09217400 0.00000000 0.83333300 1
Sn Sn10 1 0.00000000 0.09217400 0.16666700 1
Sn Sn11 1 0.90782600 0.90782600 0.50000000 1
Rh Rh12 1 0.30985800 0.00000000 0.33333300 1
Rh Rh13 1 0.00000000 0.30985800 0.66666700 1
Rh Rh14 1 0.69014200 0.69014200 0.00000000 1
| # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86574784
_cell_length_b 6.86574784
_cell_length_c 8.79735700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Rh
_chemical_formula_sum 'Sn12 Rh3'
_cell_volume 359.13567295
_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
Sn Sn0 1 0.23627400 0.49898100 0.93038300 1.0
Sn Sn1 1 0.50101900 0.73729300 0.26371633 1.0
Sn Sn2 1 0.49898100 0.23627400 0.06961700 1.0
Sn Sn3 1 0.26270700 0.76372600 0.59704967 1.0
Sn Sn4 1 0.73729300 0.50101900 0.73628367 1.0
Sn Sn5 1 0.76372600 0.26270700 0.40295033 1.0
Sn Sn6 1 0.62988000 0.00000000 0.83333333 1.0
Sn Sn7 1 0.00000000 0.62988000 0.16666667 1.0
Sn Sn8 1 0.37012000 0.37012000 0.50000000 1.0
Sn Sn9 1 0.09217400 0.00000000 0.83333333 1.0
Sn Sn10 1 0.00000000 0.09217400 0.16666667 1.0
Sn Sn11 1 0.90782600 0.90782600 0.50000000 1.0
Rh Rh12 1 0.30985800 0.00000000 0.33333333 1.0
Rh Rh13 1 0.00000000 0.30985800 0.66666667 1.0
Rh Rh14 1 0.69014200 0.69014200 0.00000000 1.0
| [
[
4.341710227012785,
1.5620327035958024,
0.6124456022690019
],
[
2.6147789312414083,
1.4048644117187385,
6.477353201388
],
[
0.9088362271054635,
4.38387929568782,
8.184911397731002
],
[
3.342132841467771,
2.9790148839690818,
3.5449038005070013
],
[
... | [
[
6.8657479998146425,
0,
1.9449081177199335e-15
],
[
-3.432873999907321,
5.945911999283624,
4.204058058004427e-16
],
[
0,
0,
8.797357
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.267474 | 0 | 0.002812 | 152 | 152 | [
"Rh",
"Sn"
] |
mp-15931 | mp-15931 | NdCrS3 | # generated using pymatgen
data_NdCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79012600
_cell_length_b 7.80370100
_cell_length_c 13.04086200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrS3
_chemical_formula_sum 'Nd4 Cr4 S12'
_cell_volume 385.70970652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.08899900 0.82785800 1
Nd Nd1 1 0.75000000 0.91100100 0.17214200 1
Nd Nd2 1 0.25000000 0.58899900 0.67214200 1
Nd Nd3 1 0.75000000 0.41100100 0.32785800 1
Cr Cr4 1 0.25000000 0.33723500 0.05130500 1
Cr Cr5 1 0.75000000 0.66276500 0.94869500 1
Cr Cr6 1 0.25000000 0.83723500 0.44869500 1
Cr Cr7 1 0.75000000 0.16276500 0.55130500 1
S S8 1 0.25000000 0.48976100 0.89389000 1
S S9 1 0.75000000 0.51023900 0.10611000 1
S S10 1 0.25000000 0.98976100 0.60611000 1
S S11 1 0.75000000 0.01023900 0.39389000 1
S S12 1 0.25000000 0.34070500 0.49413000 1
S S13 1 0.75000000 0.65929500 0.50587000 1
S S14 1 0.25000000 0.84070500 0.00587000 1
S S15 1 0.75000000 0.15929500 0.99413000 1
S S16 1 0.75000000 0.30636000 0.71262500 1
S S17 1 0.25000000 0.69364000 0.28737500 1
S S18 1 0.75000000 0.80636000 0.78737500 1
S S19 1 0.25000000 0.19364000 0.21262500 1
| # generated using pymatgen
data_NdCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79012600
_cell_length_b 7.80370100
_cell_length_c 13.04086200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrS3
_chemical_formula_sum 'Nd4 Cr4 S12'
_cell_volume 385.70970652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.58899900 0.32785800 1.0
Nd Nd1 1 0.75000000 0.41100100 0.67214200 1.0
Nd Nd2 1 0.25000000 0.08899900 0.17214200 1.0
Nd Nd3 1 0.75000000 0.91100100 0.82785800 1.0
Cr Cr4 1 0.25000000 0.83723500 0.55130500 1.0
Cr Cr5 1 0.75000000 0.16276500 0.44869500 1.0
Cr Cr6 1 0.25000000 0.33723500 0.94869500 1.0
Cr Cr7 1 0.75000000 0.66276500 0.05130500 1.0
S S8 1 0.25000000 0.98976100 0.39389000 1.0
S S9 1 0.75000000 0.01023900 0.60611000 1.0
S S10 1 0.25000000 0.48976100 0.10611000 1.0
S S11 1 0.75000000 0.51023900 0.89389000 1.0
S S12 1 0.25000000 0.84070500 0.99413000 1.0
S S13 1 0.75000000 0.15929500 0.00587000 1.0
S S14 1 0.25000000 0.34070500 0.50587000 1.0
S S15 1 0.75000000 0.65929500 0.49413000 1.0
S S16 1 0.75000000 0.80636000 0.21262500 1.0
S S17 1 0.25000000 0.19364000 0.78737500 1.0
S S18 1 0.75000000 0.30636000 0.28737500 1.0
S S19 1 0.25000000 0.69364000 0.71262500 1.0
| [
[
0.9475315,
0.694521585299,
10.795981933596
],
[
2.8425944999999992,
7.109179414701,
2.2448800664040007
],
[
0.9475314999999996,
4.596372085299,
8.765311066404001
],
[
2.8425944999999997,
3.2073289147010002,
4.2755509335960005
],
[
0.9475314999999... | [
[
3.790126,
0,
2.3207828371325804e-16
],
[
-4.7783887255765e-16,
7.803701,
4.7783887255765e-16
],
[
0,
0,
13.040862
]
] | [
60,
60,
60,
60,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.685759 | 0 | 0 | 62 | 62 | [
"Cr",
"Nd",
"S"
] |
mp-1183584 | mp-1183584 | CaPrRh2 | # generated using pymatgen
data_CaPrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95343149
_cell_length_b 4.95343149
_cell_length_c 4.95343149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrRh2
_chemical_formula_sum 'Ca1 Pr1 Rh2'
_cell_volume 85.94161004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaPrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00520999
_cell_length_b 7.00520999
_cell_length_c 7.00520999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrRh2
_chemical_formula_sum 'Ca4 Pr4 Rh8'
_cell_volume 343.76643920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.85986500416387,
2.022229937722367,
4.953431490000001
],
[
0,
0,
0
],
[
4.289797506245804,
3.0333449065835496,
7.4301472350000015
],
[
1.4299325020819351,
1.0111149688611842,
2.4767157450000004
]
] | [
[
4.289797506245804,
0,
2.4767157450000004
],
[
1.4299325020819347,
4.044459875444732,
2.4767157450000004
],
[
0,
0,
4.95343149
]
] | [
20,
59,
45,
45
] | [
1,
1,
1
] | -0.485375 | 0 | 0.02672 | 225 | 225 | [
"Ca",
"Pr",
"Rh"
] |
mp-1147714 | mp-1147714 | P2S3 | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47886300
_cell_length_b 4.63098600
_cell_length_c 11.63514773
_cell_angle_alpha 67.08128690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2S3
_chemical_formula_sum 'P8 S12'
_cell_volume 520.05183980
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30111000 0.88011200 0.22848000 1
P P1 1 0.69889000 0.11988800 0.77152000 1
P P2 1 0.80111000 0.11988800 0.27152000 1
P P3 1 0.19889000 0.88011200 0.72848000 1
P P4 1 0.18676100 0.59044900 0.01985600 1
P P5 1 0.81323900 0.40955100 0.98014400 1
P P6 1 0.68676100 0.40955100 0.48014400 1
P P7 1 0.31323900 0.59044900 0.51985600 1
S S8 1 0.35805100 0.33064300 0.09720100 1
S S9 1 0.64194900 0.66935700 0.90279900 1
S S10 1 0.85805100 0.66935700 0.40279900 1
S S11 1 0.14194900 0.33064300 0.59720100 1
S S12 1 0.12689300 0.77572600 0.15354800 1
S S13 1 0.87310700 0.22427400 0.84645200 1
S S14 1 0.62689300 0.22427400 0.34645200 1
S S15 1 0.37310700 0.77572600 0.65354800 1
S S16 1 0.21550800 0.97629800 0.37809600 1
S S17 1 0.78449200 0.02370200 0.62190400 1
S S18 1 0.71550800 0.02370200 0.12190400 1
S S19 1 0.28449200 0.97629800 0.87809600 1
| # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63098600
_cell_length_b 10.47886300
_cell_length_c 11.63514773
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.91871310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2S3
_chemical_formula_sum 'P8 S12'
_cell_volume 520.05183975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11988800 0.69889000 0.22848000 1.0
P P1 1 0.88011200 0.30111000 0.77152000 1.0
P P2 1 0.88011200 0.19889000 0.27152000 1.0
P P3 1 0.11988800 0.80111000 0.72848000 1.0
P P4 1 0.40955100 0.81323900 0.01985600 1.0
P P5 1 0.59044900 0.18676100 0.98014400 1.0
P P6 1 0.59044900 0.31323900 0.48014400 1.0
P P7 1 0.40955100 0.68676100 0.51985600 1.0
S S8 1 0.66935700 0.64194900 0.09720100 1.0
S S9 1 0.33064300 0.35805100 0.90279900 1.0
S S10 1 0.33064300 0.14194900 0.40279900 1.0
S S11 1 0.66935700 0.85805100 0.59720100 1.0
S S12 1 0.22427400 0.87310700 0.15354800 1.0
S S13 1 0.77572600 0.12689300 0.84645200 1.0
S S14 1 0.77572600 0.37310700 0.34645200 1.0
S S15 1 0.22427400 0.62689300 0.65354800 1.0
S S16 1 0.02370200 0.78449200 0.37809600 1.0
S S17 1 0.97629800 0.21550800 0.62190400 1.0
S S18 1 0.97629800 0.28449200 0.12190400 1.0
S S19 1 0.02370200 0.71550800 0.87809600 1.0
| [
[
4.127918361926764,
7.323572562070001,
8.229961211037146
],
[
0.502866151928579,
3.155290437929999,
2.4439554780307224
],
[
2.818258408856252,
2.084141062069999,
7.780913822564659
],
[
1.8125261049990924,
8.39472193793,
2.893002866503212
],
[
1.80... | [
[
4.630784513855345,
0,
-0.0431985929575636
],
[
-6.416453015826816e-16,
10.478863,
6.416453015826816e-16
],
[
0,
0,
10.717115282025434
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.449188 | 2.3961 | 0.025529 | 14 | 14 | [
"P",
"S"
] |
mp-1220017 | mp-1220017 | NdNb4O12 | # generated using pymatgen
data_NdNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58338355
_cell_length_b 5.58338355
_cell_length_c 7.95707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.57306926
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNb4O12
_chemical_formula_sum 'Nd1 Nb4 O12'
_cell_volume 248.04272254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25814800 0.74185200 0.00000000 1
Nb Nb1 1 0.24951600 0.24703000 0.74093600 1
Nb Nb2 1 0.75297000 0.75048400 0.74093600 1
Nb Nb3 1 0.75297000 0.75048400 0.25906400 1
Nb Nb4 1 0.24951600 0.24703000 0.25906400 1
O O5 1 0.21021900 0.21285900 0.50000000 1
O O6 1 0.78714100 0.78978100 0.50000000 1
O O7 1 0.01269500 0.98730500 0.80287400 1
O O8 1 0.01269500 0.98730500 0.19712600 1
O O9 1 0.28244600 0.29734700 0.00000000 1
O O10 1 0.70265300 0.71755400 0.00000000 1
O O11 1 0.48928800 0.99036900 0.77208000 1
O O12 1 0.00963100 0.51071200 0.22792000 1
O O13 1 0.48928800 0.99036900 0.22792000 1
O O14 1 0.00963100 0.51071200 0.77208000 1
O O15 1 0.49344600 0.50655400 0.72841700 1
O O16 1 0.49344600 0.50655400 0.27158300 1
| # generated using pymatgen
data_NdNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85651000
_cell_length_b 7.93548600
_cell_length_c 7.95707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNb4O12
_chemical_formula_sum 'Nd2 Nb8 O24'
_cell_volume 496.08544520
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.75814800 0.00000000 1.0
Nd Nd1 1 0.00000000 0.25814800 0.00000000 1.0
Nb Nb2 1 0.24827300 0.00124300 0.25906400 1.0
Nb Nb3 1 0.75172700 0.00124300 0.25906400 1.0
Nb Nb4 1 0.75172700 0.00124300 0.74093600 1.0
Nb Nb5 1 0.24827300 0.00124300 0.74093600 1.0
Nb Nb6 1 0.74827300 0.50124300 0.25906400 1.0
Nb Nb7 1 0.25172700 0.50124300 0.25906400 1.0
Nb Nb8 1 0.25172700 0.50124300 0.74093600 1.0
Nb Nb9 1 0.74827300 0.50124300 0.74093600 1.0
O O10 1 0.21153900 0.99868000 0.50000000 1.0
O O11 1 0.78846100 0.99868000 0.50000000 1.0
O O12 1 0.50000000 0.51269500 0.19712600 1.0
O O13 1 0.50000000 0.51269500 0.80287400 1.0
O O14 1 0.28989650 0.99254950 0.00000000 1.0
O O15 1 0.71010350 0.99254950 0.00000000 1.0
O O16 1 0.73982850 0.74945950 0.22792000 1.0
O O17 1 0.26017150 0.74945950 0.77208000 1.0
O O18 1 0.73982850 0.74945950 0.77208000 1.0
O O19 1 0.26017150 0.74945950 0.22792000 1.0
O O20 1 0.50000000 0.99344600 0.27158300 1.0
O O21 1 0.50000000 0.99344600 0.72841700 1.0
O O22 1 0.71153900 0.49868000 0.50000000 1.0
O O23 1 0.28846100 0.49868000 0.50000000 1.0
O O24 1 0.00000000 0.01269500 0.19712600 1.0
O O25 1 0.00000000 0.01269500 0.80287400 1.0
O O26 1 0.78989650 0.49254950 0.00000000 1.0
O O27 1 0.21010350 0.49254950 0.00000000 1.0
O O28 1 0.23982850 0.24945950 0.22792000 1.0
O O29 1 0.76017150 0.24945950 0.77208000 1.0
O O30 1 0.23982850 0.24945950 0.77208000 1.0
O O31 1 0.76017150 0.24945950 0.22792000 1.0
O O32 1 0.00000000 0.49344600 0.27158300 1.0
O O33 1 0.00000000 0.49344600 0.72841700 1.0
| [
[
4.127628296706968,
1.4412672022586304,
3.4188363964597434e-16
],
[
1.3653293251210683,
1.3930738461609788,
2.061390900608
],
[
4.1481913392965595,
4.203910025584862,
2.0613909006080005
],
[
4.1481913392965595,
4.203910025584862,
5.895681099392001
],
... | [
[
5.583383549999999,
0,
3.4188363964597424e-16
],
[
-0.05584376647361795,
5.5831042745193855,
3.418836396459743e-16
],
[
0,
0,
7.957072
]
] | [
60,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.038503 | 0 | 0.077045 | 38 | 38 | [
"Nb",
"Nd",
"O"
] |
mp-1206128 | mp-1206128 | Th2N2O | # generated using pymatgen
data_Th2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95462190
_cell_length_b 3.95462190
_cell_length_c 6.00053600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2N2O
_chemical_formula_sum 'Th2 N2 O1'
_cell_volume 81.27006721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25354700 1
Th Th1 1 0.66666700 0.33333300 0.74645300 1
N N2 1 0.33333300 0.66666700 0.65085100 1
N N3 1 0.66666700 0.33333300 0.34914900 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Th2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95462190
_cell_length_b 3.95462190
_cell_length_c 6.00053600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2N2O
_chemical_formula_sum 'Th2 N2 O1'
_cell_volume 81.27006582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25354700 1.0
Th Th1 1 0.66666667 0.33333333 0.74645300 1.0
N N2 1 0.33333333 0.66666667 0.65085100 1.0
N N3 1 0.66666667 0.33333333 0.34914900 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9773109996124936,
1.1416009997061654,
4.4791180988080015
],
[
-5.139057697190834e-16,
2.2832019994123316,
1.5214179011920004
],
[
1.9773109996124936,
1.1416009997061654,
2.095081143864001
],
[
-5.139057697190834e-16,
2.2832019994123316,
3.9054548561360... | [
[
3.9546219992249867,
0,
1.120253238105179e-15
],
[
-1.9773109996124938,
3.4248029991184965,
2.421507525836512e-16
],
[
0,
0,
6.000536
]
] | [
90,
90,
7,
7,
8
] | [
1,
1,
1
] | -2.561476 | 2.1536 | 0.019466 | 164 | 164 | [
"N",
"O",
"Th"
] |
mp-1078792 | mp-1078792 | U(GePt)2 | # generated using pymatgen
data_U(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29955900
_cell_length_b 4.29955900
_cell_length_c 10.17418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GePt)2
_chemical_formula_sum 'U2 Ge4 Pt4'
_cell_volume 188.08207753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.25011100 1
U U1 1 0.50000000 0.00000000 0.74988900 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.00000000 0.50000000 0.86522400 1
Ge Ge5 1 0.50000000 0.00000000 0.13477600 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
Pt Pt8 1 0.00000000 0.50000000 0.62801100 1
Pt Pt9 1 0.50000000 0.00000000 0.37198900 1
| # generated using pymatgen
data_U(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29955900
_cell_length_b 4.29955900
_cell_length_c 10.17418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GePt)2
_chemical_formula_sum 'U2 Ge4 Pt4'
_cell_volume 188.08207753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.25011100 1.0
U U1 1 0.50000000 0.00000000 0.74988900 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.86522400 1.0
Ge Ge5 1 0.50000000 0.00000000 0.13477600 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.62801100 1.0
Pt Pt9 1 0.50000000 0.00000000 0.37198900 1.0
| [
[
-1.3163602917737987e-16,
2.1497795,
2.5446753344240003
],
[
2.1497795,
0,
7.629508665576001
],
[
0,
0,
5.087092
],
[
2.1497795,
2.1497795,
5.087092
],
[
-1.3163602917737987e-16,
2.1497795,
8.802948177216
],
[
2.1497795,
0,
... | [
[
4.299559,
0,
2.6327205835475974e-16
],
[
-2.6327205835475974e-16,
4.299559,
2.6327205835475974e-16
],
[
0,
0,
10.174184
]
] | [
92,
92,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.540491 | 0 | 0.023397 | 129 | 129 | [
"Ge",
"Pt",
"U"
] |
mp-989400 | mp-989400 | Rb2NaGaF6 | # generated using pymatgen
data_Rb2NaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05924185
_cell_length_b 6.05924185
_cell_length_c 6.05924185
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaGaF6
_chemical_formula_sum 'Rb2 Na1 Ga1 F6'
_cell_volume 157.30403542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77377200 0.22622800 0.22622800 1
F F5 1 0.22622800 0.22622800 0.77377200 1
F F6 1 0.22622800 0.77377200 0.77377200 1
F F7 1 0.22622800 0.77377200 0.22622800 1
F F8 1 0.77377200 0.22622800 0.77377200 1
F F9 1 0.77377200 0.77377200 0.22622800 1
| # generated using pymatgen
data_Rb2NaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56906200
_cell_length_b 8.56906200
_cell_length_c 8.56906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaGaF6
_chemical_formula_sum 'Rb8 Na4 Ga4 F24'
_cell_volume 629.21614211
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22622800 0.00000000 1.0
F F17 1 0.72622800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77377200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72622800 1.0
F F20 1 0.00000000 0.50000000 0.27377200 1.0
F F21 1 0.77377200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72622800 0.50000000 1.0
F F23 1 0.72622800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27377200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22622800 1.0
F F26 1 0.00000000 0.00000000 0.77377200 1.0
F F27 1 0.77377200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22622800 0.50000000 1.0
F F29 1 0.22622800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77377200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22622800 1.0
F F32 1 0.50000000 0.50000000 0.77377200 1.0
F F33 1 0.27377200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72622800 0.00000000 1.0
F F35 1 0.22622800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27377200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72622800 1.0
F F38 1 0.50000000 0.00000000 0.27377200 1.0
F F39 1 0.27377200 0.50000000 0.00000000 1.0
| [
[
1.7491524565912713,
1.2368375633847986,
3.029620925000001
],
[
5.247457369773819,
3.7105126901543923,
9.088862775000003
],
[
3.4983049131825465,
2.473675126769595,
6.059241850000001
],
[
0,
0,
0
],
[
2.5405669804907336,
3.828121100381526,
... | [
[
5.247457369773819,
0,
3.0296209250000015
],
[
1.7491524565912733,
4.94735025353919,
3.029620925000001
],
[
0,
0,
6.05924185
]
] | [
37,
37,
11,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.079475 | 5.889 | 0 | 225 | 225 | [
"F",
"Ga",
"Na",
"Rb"
] |
mp-10037 | mp-10037 | AlCo3C | # generated using pymatgen
data_AlCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72291100
_cell_length_b 3.72291100
_cell_length_c 3.72291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCo3C
_chemical_formula_sum 'Al1 Co3 C1'
_cell_volume 51.59979334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_AlCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72291100
_cell_length_b 3.72291100
_cell_length_c 3.72291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCo3C
_chemical_formula_sum 'Al1 Co3 C1'
_cell_volume 51.59979334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.139812759915118e-16,
1.8614555,
1.8614555000000002
],
[
1.8614555,
0,
1.8614555000000002
],
[
1.8614554999999997,
1.8614555,
2.279625519830236e-16
],
[
1.8614554999999997,
1.8614555,
1.8614555000000002
]
] | [
[
3.722911,
0,
2.279625519830236e-16
],
[
-2.279625519830236e-16,
3.722911,
2.279625519830236e-16
],
[
0,
0,
3.722911
]
] | [
13,
27,
27,
27,
6
] | [
1,
1,
1
] | -0.223613 | 0 | 0.020977 | 221 | 221 | [
"Al",
"Co",
"C"
] |
mp-5632 | mp-5632 | DyAsO4 | # generated using pymatgen
data_DyAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97518061
_cell_length_b 5.97518061
_cell_length_c 5.97518061
_cell_angle_alpha 106.45872000
_cell_angle_beta 106.45872000
_cell_angle_gamma 115.68041580
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAsO4
_chemical_formula_sum 'Dy2 As2 O8'
_cell_volume 162.76001683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.50000000 1
Dy Dy1 1 0.50000000 0.50000000 0.00000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82261100 0.00402700 0.18141600 1
O O5 1 0.89119500 0.57261100 0.31858400 1
O O6 1 0.25402700 0.57261100 0.68141600 1
O O7 1 0.82261100 0.64119500 0.81858400 1
O O8 1 0.35880500 0.17738900 0.18141600 1
O O9 1 0.42738900 0.74597300 0.31858400 1
O O10 1 0.42738900 0.10880500 0.68141600 1
O O11 1 0.99597300 0.17738900 0.81858400 1
| # generated using pymatgen
data_DyAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15364400
_cell_length_b 7.15364400
_cell_length_c 6.36096600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAsO4
_chemical_formula_sum 'Dy4 As4 O16'
_cell_volume 325.52003324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.00000000 0.75000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.00000000 0.50000000 0.25000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.18141600 0.50000000 0.92738900 1.0
O O9 1 0.50000000 0.31858400 0.67738900 1.0
O O10 1 0.00000000 0.18141600 0.17738900 1.0
O O11 1 0.81858400 0.50000000 0.92738900 1.0
O O12 1 0.50000000 0.18141600 0.07261100 1.0
O O13 1 0.81858400 0.00000000 0.82261100 1.0
O O14 1 0.68141600 0.50000000 0.32261100 1.0
O O15 1 0.50000000 0.81858400 0.07261100 1.0
O O16 1 0.68141600 0.00000000 0.42738900 1.0
O O17 1 0.00000000 0.81858400 0.17738900 1.0
O O18 1 0.50000000 0.68141600 0.67738900 1.0
O O19 1 0.31858400 0.00000000 0.42738900 1.0
O O20 1 0.00000000 0.68141600 0.57261100 1.0
O O21 1 0.31858400 0.50000000 0.32261100 1.0
O O22 1 0.18141600 0.00000000 0.82261100 1.0
O O23 1 0.00000000 0.31858400 0.57261100 1.0
| [
[
-0.9675066508879329,
3.565146565398833,
1.2946754352447551
],
[
1.265109657160275,
2.3767643769325555,
-1.6929148698293899
],
[
3.497725965208483,
1.1883821884662777,
1.2946754350964658
],
[
0,
0,
0
],
[
-0.13172043277035064,
1.70558988453057... | [
[
5.73034227325669,
0,
-1.692914869977679
],
[
-3.2001229589361406,
4.753528753865111,
-1.6929148696811005
],
[
0,
0,
5.975180610000001
]
] | [
66,
66,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.849732 | 3.6528 | 0 | 141 | 141 | [
"Dy",
"As",
"O"
] |
mp-1111248 | mp-1111248 | K2LiPrCl6 | # generated using pymatgen
data_K2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50637547
_cell_length_b 7.50637547
_cell_length_c 7.50637547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiPrCl6
_chemical_formula_sum 'K2 Li1 Pr1 Cl6'
_cell_volume 299.07206899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74201800 0.25798200 0.25798200 1
Cl Cl5 1 0.25798200 0.25798200 0.74201800 1
Cl Cl6 1 0.25798200 0.74201800 0.74201800 1
Cl Cl7 1 0.25798200 0.74201800 0.25798200 1
Cl Cl8 1 0.74201800 0.25798200 0.74201800 1
Cl Cl9 1 0.74201800 0.74201800 0.25798200 1
| # generated using pymatgen
data_K2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61561799
_cell_length_b 10.61561799
_cell_length_c 10.61561799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiPrCl6
_chemical_formula_sum 'K8 Li4 Pr4 Cl24'
_cell_volume 1196.28827392
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25798200 0.00000000 1.0
Cl Cl17 1 0.75798200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74201800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75798200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24201800 1.0
Cl Cl21 1 0.74201800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75798200 0.50000000 1.0
Cl Cl23 1 0.75798200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24201800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25798200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74201800 1.0
Cl Cl27 1 0.74201800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25798200 0.50000000 1.0
Cl Cl29 1 0.25798200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74201800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25798200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74201800 1.0
Cl Cl33 1 0.24201800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75798200 0.00000000 1.0
Cl Cl35 1 0.25798200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24201800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75798200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24201800 1.0
Cl Cl39 1 0.24201800 0.50000000 0.00000000 1.0
| [
[
2.166903949121452,
1.5322324766036886,
3.7531877350000005
],
[
6.500711847364355,
4.596697429811064,
11.259563205000001
],
[
4.333807898242904,
3.0644649532073767,
7.50637547
],
[
0,
0,
0
],
[
3.2849483783259523,
4.547776311298062,
5.6896... | [
[
6.5007118473643555,
0,
3.753187735000001
],
[
2.1669039491214517,
6.1289299064147515,
3.7531877350000005
],
[
0,
0,
7.506375469999999
]
] | [
19,
19,
3,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.397989 | 4.8192 | 0.069686 | 225 | 225 | [
"Cl",
"K",
"Li",
"Pr"
] |
mp-1219650 | mp-1219650 | Rb2ZnI4 | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86265770
_cell_length_b 8.41218100
_cell_length_c 10.59912414
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72890919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnI4
_chemical_formula_sum 'Rb4 Zn2 I8'
_cell_volume 659.89702727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30500100 0.74972500 0.96344000 1
Rb Rb1 1 0.69499900 0.24972500 0.03656000 1
Rb Rb2 1 0.20299600 0.74951300 0.41428100 1
Rb Rb3 1 0.79700400 0.24951300 0.58571900 1
Zn Zn4 1 0.69704300 0.75121400 0.78416100 1
Zn Zn5 1 0.30295700 0.25121400 0.21583900 1
I I6 1 0.48384500 0.49965500 0.72293200 1
I I7 1 0.51615500 0.99965500 0.27706800 1
I I8 1 0.51984400 0.50201100 0.27831800 1
I I9 1 0.48015600 0.00201100 0.72168200 1
I I10 1 0.86635000 0.76224800 0.04731900 1
I I11 1 0.13365000 0.26224800 0.95268100 1
I I12 1 0.91987500 0.76023400 0.64607000 1
I I13 1 0.08012500 0.26023400 0.35393000 1
| # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86265770
_cell_length_b 8.41218100
_cell_length_c 10.59912414
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72890919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnI4
_chemical_formula_sum 'Rb4 Zn2 I8'
_cell_volume 659.89702739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69499900 0.25027500 0.03656000 1.0
Rb Rb1 1 0.30500100 0.75027500 0.96344000 1.0
Rb Rb2 1 0.79700400 0.25048700 0.58571900 1.0
Rb Rb3 1 0.20299600 0.75048700 0.41428100 1.0
Zn Zn4 1 0.30295700 0.24878600 0.21583900 1.0
Zn Zn5 1 0.69704300 0.74878600 0.78416100 1.0
I I6 1 0.51615500 0.50034500 0.27706800 1.0
I I7 1 0.48384500 0.00034500 0.72293200 1.0
I I8 1 0.48015600 0.49798900 0.72168200 1.0
I I9 1 0.51984400 0.99798900 0.27831800 1.0
I I10 1 0.13365000 0.23775200 0.95268100 1.0
I I11 1 0.86635000 0.73775200 0.04731900 1.0
I I12 1 0.08012500 0.23976600 0.35393000 1.0
I I13 1 0.91987500 0.73976600 0.64607000 1.0
| [
[
2.257349722871964,
6.306822400225,
9.402086726433978
],
[
5.14377264352016,
2.100731900225,
-1.457161867772801
],
[
1.5023982358881354,
6.305039017853,
3.852223910528685
],
[
5.8987241305039895,
2.098948517853,
4.092700948132492
],
[
5.1589005376... | [
[
7.401122366392125,
0,
-2.654199281338824
],
[
-5.150975267749091e-16,
8.412181,
5.150975267749091e-16
],
[
0,
0,
10.59912414
]
] | [
37,
37,
37,
37,
30,
30,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.36255 | 3.1143 | 0.000884 | 4 | 4 | [
"I",
"Rb",
"Zn"
] |
mp-11115 | mp-11115 | RbCuPdSe5 | # generated using pymatgen
data_RbCuPdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42394000
_cell_length_b 6.37993700
_cell_length_c 9.30308746
_cell_angle_alpha 76.96642378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuPdSe5
_chemical_formula_sum 'Rb2 Cu2 Pd2 Se10'
_cell_volume 429.28236213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74623900 0.05105200 1
Rb Rb1 1 0.25000000 0.25376100 0.94894800 1
Cu Cu2 1 0.75000000 0.88963600 0.60919400 1
Cu Cu3 1 0.25000000 0.11036400 0.39080600 1
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1
Se Se6 1 0.25000000 0.95521600 0.65157100 1
Se Se7 1 0.99116100 0.31373500 0.29109800 1
Se Se8 1 0.75000000 0.27352900 0.63274300 1
Se Se9 1 0.25000000 0.72647100 0.36725700 1
Se Se10 1 0.50883900 0.31373500 0.29109800 1
Se Se11 1 0.25000000 0.70072400 0.11547100 1
Se Se12 1 0.75000000 0.29927600 0.88452900 1
Se Se13 1 0.75000000 0.04478400 0.34842900 1
Se Se14 1 0.00883900 0.68626500 0.70890200 1
Se Se15 1 0.49116100 0.68626500 0.70890200 1
| # generated using pymatgen
data_RbCuPdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37993700
_cell_length_b 7.42394000
_cell_length_c 9.30308746
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.03357622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuPdSe5
_chemical_formula_sum 'Rb2 Cu2 Pd2 Se10'
_cell_volume 429.28236198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74623900 0.25000000 0.94894800 1.0
Rb Rb1 1 0.25376100 0.75000000 0.05105200 1.0
Cu Cu2 1 0.88963600 0.25000000 0.39080600 1.0
Cu Cu3 1 0.11036400 0.75000000 0.60919400 1.0
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1.0
Se Se6 1 0.95521600 0.75000000 0.34842900 1.0
Se Se7 1 0.31373500 0.00883900 0.70890200 1.0
Se Se8 1 0.27352900 0.25000000 0.36725700 1.0
Se Se9 1 0.72647100 0.75000000 0.63274300 1.0
Se Se10 1 0.31373500 0.49116100 0.70890200 1.0
Se Se11 1 0.70072400 0.75000000 0.88452900 1.0
Se Se12 1 0.29927600 0.25000000 0.11547100 1.0
Se Se13 1 0.04478400 0.25000000 0.65157100 1.0
Se Se14 1 0.68626500 0.99116100 0.29109800 1.0
Se Se15 1 0.68626500 0.50883900 0.29109800 1.0
| [
[
4.6383063578603005,
5.5679549999999995,
7.754445456593094
],
[
1.577271168723409,
1.855985,
0.10982577643540435
],
[
5.529601528439825,
5.5679549999999995,
2.3556796849947403
],
[
0.6859759981438844,
1.855985,
5.508591548033758
],
[
3.10778876329... | [
[
6.2155775265837105,
0,
-1.4388162269715032
],
[
-4.545852179031001e-16,
7.42394,
4.545852179031001e-16
],
[
0,
0,
9.30308746
]
] | [
37,
37,
29,
29,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.72268 | 0.9916 | 0 | 11 | 11 | [
"Cu",
"Pd",
"Rb",
"Se"
] |
mp-556320 | mp-556320 | Cs2NaFeF6 | # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27781280
_cell_length_b 6.27781280
_cell_length_c 6.27781280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaFeF6
_chemical_formula_sum 'Cs2 Na1 Fe1 F6'
_cell_volume 174.94844441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77652100 0.77652100 0.22347900 1
F F5 1 0.77652100 0.22347900 0.77652100 1
F F6 1 0.22347900 0.77652100 0.22347900 1
F F7 1 0.77652100 0.22347900 0.22347900 1
F F8 1 0.22347900 0.22347900 0.77652100 1
F F9 1 0.22347900 0.77652100 0.77652100 1
| # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87816800
_cell_length_b 8.87816800
_cell_length_c 8.87816800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaFeF6
_chemical_formula_sum 'Cs8 Na4 Fe4 F24'
_cell_volume 699.79377852
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.77652100 0.00000000 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.27652100 1.0
F F18 1 0.00000000 0.50000000 0.72347900 1.0
F F19 1 0.00000000 0.22347900 0.00000000 1.0
F F20 1 0.72347900 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.77652100 0.00000000 1.0
F F22 1 0.77652100 0.50000000 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.77652100 1.0
F F24 1 0.00000000 0.00000000 0.22347900 1.0
F F25 1 0.00000000 0.72347900 0.50000000 1.0
F F26 1 0.72347900 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.27652100 0.50000000 1.0
F F28 1 0.27652100 0.00000000 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.77652100 1.0
F F30 1 0.50000000 0.50000000 0.22347900 1.0
F F31 1 0.50000000 0.22347900 0.50000000 1.0
F F32 1 0.22347900 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.77652100 0.50000000 1.0
F F34 1 0.27652100 0.50000000 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.27652100 1.0
F F36 1 0.50000000 0.00000000 0.72347900 1.0
F F37 1 0.50000000 0.72347900 0.00000000 1.0
F F38 1 0.22347900 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.27652100 0.00000000 1.0
| [
[
5.436745365003119,
3.8443595151782373,
9.4167192
],
[
1.8122484550010394,
1.281453171726079,
3.1389064000000007
],
[
3.6244969100020796,
2.5629063434521577,
6.2778127999999995
],
[
0,
0,
0
],
[
5.628995930103448,
3.980301193447626,
6.2778... | [
[
5.436745365003119,
0,
3.1389063999999998
],
[
1.8122484550010385,
5.125812686904316,
3.1389063999999993
],
[
0,
0,
6.2778128
]
] | [
55,
55,
11,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.930618 | 4.1043 | 0.002918 | 225 | 225 | [
"Cs",
"Na",
"Fe",
"F"
] |
mp-22716 | mp-22716 | LiCu2P | # generated using pymatgen
data_LiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02522156
_cell_length_b 4.02522156
_cell_length_c 7.48202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999277
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2P
_chemical_formula_sum 'Li2 Cu4 P2'
_cell_volume 104.98551882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.90814600 1
Li Li1 1 0.66666700 0.33333300 0.09185400 1
Cu Cu2 1 0.66666700 0.33333300 0.43514500 1
Cu Cu3 1 0.33333300 0.66666700 0.56485500 1
Cu Cu4 1 0.00000000 0.00000000 0.72641400 1
Cu Cu5 1 0.00000000 0.00000000 0.27358600 1
P P6 1 0.33333300 0.66666700 0.25133500 1
P P7 1 0.66666700 0.33333300 0.74866500 1
| # generated using pymatgen
data_LiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02522156
_cell_length_b 4.02522156
_cell_length_c 7.48202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2P
_chemical_formula_sum 'Li2 Cu4 P2'
_cell_volume 104.98551116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.90814600 1.0
Li Li1 1 0.66666667 0.33333333 0.09185400 1.0
Cu Cu2 1 0.66666667 0.33333333 0.43514500 1.0
Cu Cu3 1 0.33333333 0.66666667 0.56485500 1.0
Cu Cu4 1 0.00000000 0.00000000 0.72641400 1.0
Cu Cu5 1 0.00000000 0.00000000 0.27358600 1.0
P P6 1 0.33333333 0.66666667 0.25133500 1.0
P P7 1 0.66666667 0.33333333 0.74866500 1.0
| [
[
2.0126109999409434,
1.1619813332792854,
0.68725392435
],
[
4.66700749932728e-19,
2.323962666558571,
6.794771075650001
],
[
4.66700749932728e-19,
2.323962666558571,
4.226259231375001
],
[
2.0126109999409434,
1.1619813332792854,
3.255765768625
],
[
... | [
[
4.025221999881886,
0,
1.1402525905999607e-15
],
[
-2.0126109999409434,
3.4859439998378563,
2.464737349656458e-16
],
[
0,
0,
7.482025
]
] | [
3,
3,
29,
29,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.279939 | 0 | 0.040849 | 164 | 164 | [
"Li",
"Cu",
"P"
] |
mp-759573 | mp-759573 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67999500
_cell_length_b 5.67969900
_cell_length_c 7.38399652
_cell_angle_alpha 73.34515894
_cell_angle_beta 73.15538900
_cell_angle_gamma 72.76355055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.43738794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29118200 0.33188200 0.16138900 1
Mn Mn1 1 0.67755600 0.64433000 0.32970700 1
Mn Mn2 1 0.37566300 0.33043000 0.68334600 1
Mn Mn3 1 0.66739000 0.68770200 0.82867100 1
Mn Mn4 1 0.99500300 0.01378700 0.50467900 1
Mn Mn5 1 0.98175400 0.00747700 0.00326400 1
O O6 1 0.76899600 0.77244600 0.04216300 1
O O7 1 0.20605600 0.22917400 0.97359600 1
O O8 1 0.58612800 0.56434100 0.61767500 1
O O9 1 0.66177200 0.03854700 0.66732000 1
O O10 1 0.96436600 0.34519000 0.33393500 1
F F11 1 0.35725600 0.94497700 0.34347600 1
F F12 1 0.06272200 0.64549000 0.65873800 1
F F13 1 0.12776700 0.11215300 0.70227600 1
F F14 1 0.41830800 0.41758400 0.35693400 1
F F15 1 0.90205100 0.89470000 0.29744800 1
F F16 1 0.29142700 0.70552800 0.99634800 1
F F17 1 0.66460300 0.31426000 0.99903300 1
| # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67999500
_cell_length_b 5.67969900
_cell_length_c 7.38399652
_cell_angle_alpha 73.34515894
_cell_angle_beta 73.15538900
_cell_angle_gamma 72.76355055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.43738810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29118200 0.33188200 0.16138900 1.0
Mn Mn1 1 0.67755600 0.64433000 0.32970700 1.0
Mn Mn2 1 0.37566300 0.33043000 0.68334600 1.0
Mn Mn3 1 0.66739000 0.68770200 0.82867100 1.0
Mn Mn4 1 0.99500300 0.01378700 0.50467900 1.0
Mn Mn5 1 0.98175400 0.00747700 0.00326400 1.0
O O6 1 0.76899600 0.77244600 0.04216300 1.0
O O7 1 0.20605600 0.22917400 0.97359600 1.0
O O8 1 0.58612800 0.56434100 0.61767500 1.0
O O9 1 0.66177200 0.03854700 0.66732000 1.0
O O10 1 0.96436600 0.34519000 0.33393500 1.0
F F11 1 0.35725600 0.94497700 0.34347600 1.0
F F12 1 0.06272200 0.64549000 0.65873800 1.0
F F13 1 0.12776700 0.11215300 0.70227600 1.0
F F14 1 0.41830800 0.41758400 0.35693400 1.0
F F15 1 0.90205100 0.89470000 0.29744800 1.0
F F16 1 0.29142700 0.70552800 0.99634800 1.0
F F17 1 0.66460300 0.31426000 0.99903300 1.0
| [
[
4.531732021990697,
3.747669695869117,
8.446551735526201
],
[
2.343044780770847,
1.7048291767630364,
6.059133563601941
],
[
4.432816815751658,
3.3010008985520076,
4.455736662050618
],
[
2.1198928541151107,
1.758578954743004,
2.32091530076077
],
[
... | [
[
5.441428168852072,
0,
1.6278329809363687
],
[
1.2643808659960503,
5.287210110168079,
1.6459324034311156
],
[
0,
0,
7.38399652
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.421797 | 0 | 0.062155 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-505143 | mp-505143 | Pu(SiIr)2 | # generated using pymatgen
data_Pu(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10701100
_cell_length_b 4.10701100
_cell_length_c 9.88744100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu(SiIr)2
_chemical_formula_sum 'Pu2 Si4 Ir4'
_cell_volume 166.77680018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.74615400 1
Pu Pu1 1 0.00000000 0.50000000 0.25384600 1
Si Si2 1 0.50000000 0.00000000 0.13202400 1
Si Si3 1 0.00000000 0.50000000 0.86797600 1
Si Si4 1 0.50000000 0.50000000 0.50000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.00000000 0.37142300 1
Ir Ir7 1 0.00000000 0.50000000 0.62857700 1
Ir Ir8 1 0.50000000 0.50000000 0.00000000 1
Ir Ir9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pu(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10701100
_cell_length_b 4.10701100
_cell_length_c 9.88744100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu(SiIr)2
_chemical_formula_sum 'Pu2 Si4 Ir4'
_cell_volume 166.77680018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.74615400 1.0
Pu Pu1 1 0.00000000 0.50000000 0.25384600 1.0
Si Si2 1 0.50000000 0.00000000 0.13202400 1.0
Si Si3 1 0.00000000 0.50000000 0.86797600 1.0
Si Si4 1 0.50000000 0.50000000 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.00000000 0.37142300 1.0
Ir Ir7 1 0.00000000 0.50000000 0.62857700 1.0
Ir Ir8 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.0535055,
0,
7.377553651914001
],
[
-1.2574094688032424e-16,
2.0535055,
2.5098873480860004
],
[
2.0535055,
0,
1.3053795105840003
],
[
-1.2574094688032424e-16,
2.0535055,
8.582061489416
],
[
2.0535055,
2.0535055,
4.9437205
],
[
0,... | [
[
4.107011,
0,
2.514818937606485e-16
],
[
-2.514818937606485e-16,
4.107011,
2.514818937606485e-16
],
[
0,
0,
9.887441
]
] | [
94,
94,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.871524 | 0 | 0 | 129 | 129 | [
"Ir",
"Pu",
"Si"
] |
mp-2706 | mp-2706 | SnF4 | # generated using pymatgen
data_SnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11369823
_cell_length_b 5.11369823
_cell_length_c 5.11369823
_cell_angle_alpha 132.01799053
_cell_angle_beta 132.01799053
_cell_angle_gamma 70.20061429
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnF4
_chemical_formula_sum 'Sn1 F4'
_cell_volume 72.34635914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.77184100 0.77184100 0.00000000 1
F F2 1 0.50000000 0.00000000 0.50000000 1
F F3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.22815900 0.22815900 0.00000000 1
| # generated using pymatgen
data_SnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15839000
_cell_length_b 4.15839000
_cell_length_c 8.36751000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnF4
_chemical_formula_sum 'Sn2 F8'
_cell_volume 144.69271820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.50000000 0.50000000 0.72815900 1.0
F F3 1 0.50000000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.77184100 1.0
F F6 1 0.00000000 0.00000000 0.22815900 1.0
F F7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.50000000 0.00000000 0.50000000 1.0
F F9 1 0.50000000 0.50000000 0.27184100 1.0
| [
[
0,
0,
0
],
[
2.351553403965241,
2.8742444242742233,
0.1702095944229825
],
[
1.8995718939788562,
4.325716594588826e-17,
-0.8453865779705158
],
[
-0.37623133292726557,
1.8619407522237243,
-0.8453865778088981
],
[
0.6951277181379398,
0.849637080... | [
[
3.7991437879577123,
0,
-1.6907731559410317
],
[
-0.7524626658545314,
3.7238815044474496,
-1.6907731556177967
],
[
0,
0,
5.11369823
]
] | [
50,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.709515 | 3.2016 | 0 | 139 | 139 | [
"Sn",
"F"
] |
mp-1112679 | mp-1112679 | Cs2LiNdBr6 | # generated using pymatgen
data_Cs2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04068233
_cell_length_b 8.04068233
_cell_length_c 8.04068233
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiNdBr6
_chemical_formula_sum 'Cs2 Li1 Nd1 Br6'
_cell_volume 367.59002284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74574500 0.25425500 0.25425500 1
Br Br5 1 0.25425500 0.25425500 0.74574500 1
Br Br6 1 0.25425500 0.74574500 0.74574500 1
Br Br7 1 0.25425500 0.74574500 0.25425500 1
Br Br8 1 0.74574500 0.25425500 0.74574500 1
Br Br9 1 0.74574500 0.74574500 0.25425500 1
| # generated using pymatgen
data_Cs2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37124200
_cell_length_b 11.37124200
_cell_length_c 11.37124200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiNdBr6
_chemical_formula_sum 'Cs8 Li4 Nd4 Br24'
_cell_volume 1470.36009205
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25425500 0.00000000 1.0
Br Br17 1 0.75425500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74574500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75425500 1.0
Br Br20 1 0.00000000 0.50000000 0.24574500 1.0
Br Br21 1 0.74574500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75425500 0.50000000 1.0
Br Br23 1 0.75425500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24574500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25425500 1.0
Br Br26 1 0.00000000 0.00000000 0.74574500 1.0
Br Br27 1 0.74574500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25425500 0.50000000 1.0
Br Br29 1 0.25425500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74574500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25425500 1.0
Br Br32 1 0.50000000 0.50000000 0.74574500 1.0
Br Br33 1 0.24574500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75425500 0.00000000 1.0
Br Br35 1 0.25425500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24574500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75425500 1.0
Br Br38 1 0.50000000 0.00000000 0.24574500 1.0
Br Br39 1 0.24574500 0.50000000 0.00000000 1.0
| [
[
2.3211450538468834,
1.641297407692747,
4.020341165000002
],
[
6.963435161540648,
4.923892223078235,
12.061023495
],
[
4.642290107693766,
3.2825948153854916,
8.040682330000001
],
[
0,
0,
0
],
[
3.5014705251785614,
4.8959573411993045,
6.064... | [
[
6.96343516154065,
0,
4.0203411650000005
],
[
2.321145053846881,
6.565189630770979,
4.020341165000001
],
[
0,
0,
8.040682329999997
]
] | [
55,
55,
3,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.146527 | 4.0517 | 0 | 225 | 225 | [
"Br",
"Cs",
"Li",
"Nd"
] |
mp-1114504 | mp-1114504 | Rb3YBr6 | # generated using pymatgen
data_Rb3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56441369
_cell_length_b 8.56441369
_cell_length_c 8.56441369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YBr6
_chemical_formula_sum 'Rb3 Y1 Br6'
_cell_volume 444.19934502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76929900 0.23070100 0.23070100 1
Br Br5 1 0.23070100 0.23070100 0.76929900 1
Br Br6 1 0.23070100 0.76929900 0.76929900 1
Br Br7 1 0.23070100 0.76929900 0.23070100 1
Br Br8 1 0.76929900 0.23070100 0.76929900 1
Br Br9 1 0.76929900 0.76929900 0.23070100 1
| # generated using pymatgen
data_Rb3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.11190999
_cell_length_b 12.11190999
_cell_length_c 12.11190999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YBr6
_chemical_formula_sum 'Rb12 Y4 Br24'
_cell_volume 1776.79737751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23070100 0.00000000 1.0
Br Br17 1 0.73070100 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76929900 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73070100 1.0
Br Br20 1 0.00000000 0.50000000 0.26929900 1.0
Br Br21 1 0.76929900 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73070100 0.50000000 1.0
Br Br23 1 0.73070100 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26929900 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23070100 1.0
Br Br26 1 0.00000000 0.00000000 0.76929900 1.0
Br Br27 1 0.76929900 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23070100 0.50000000 1.0
Br Br29 1 0.23070100 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76929900 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23070100 1.0
Br Br32 1 0.50000000 0.50000000 0.76929900 1.0
Br Br33 1 0.26929900 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73070100 0.00000000 1.0
Br Br35 1 0.23070100 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26929900 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73070100 1.0
Br Br38 1 0.50000000 0.00000000 0.26929900 1.0
Br Br39 1 0.26929900 0.50000000 0.00000000 1.0
| [
[
2.4723332746864086,
1.748203623883904,
4.282206844999999
],
[
7.416999824059224,
5.244610871651707,
12.846620535000001
],
[
4.944666549372816,
3.496407247767805,
8.56441369
],
[
0,
0,
0
],
[
3.613072792293267,
5.379565198601051,
6.2580256... | [
[
7.416999824059224,
0,
4.282206845000001
],
[
2.472333274686408,
6.99281449553561,
4.282206845000001
],
[
0,
0,
8.56441369
]
] | [
37,
37,
37,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.119298 | 3.8715 | 0.024272 | 225 | 225 | [
"Br",
"Rb",
"Y"
] |
mp-1186516 | mp-1186516 | Pm3Ho | # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30165109
_cell_length_b 6.30165109
_cell_length_c 6.30165109
_cell_angle_alpha 132.13614413
_cell_angle_beta 132.13614413
_cell_angle_gamma 70.01408685
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ho
_chemical_formula_sum 'Pm3 Ho1'
_cell_volume 134.91345446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.50000000 1
Pm Pm1 1 0.25000000 0.75000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11254200
_cell_length_b 5.11254200
_cell_length_c 10.32313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ho
_chemical_formula_sum 'Pm6 Ho2'
_cell_volume 269.82690930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pm Pm4 1 0.50000000 0.00000000 0.25000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.2746520025897503,
1.145366577691165,
1.0769178221642597
],
[
0.4779424227301159,
3.436099733073495,
1.0769178220957527
],
[
1.876297212659933,
2.29073315538233,
-2.0739077228699943
],
[
0,
0,
0
]
] | [
[
4.673006792519566,
0,
-2.073907722801487
],
[
-0.920412367199701,
4.58146631076466,
-2.0739077229385012
],
[
0,
0,
6.301651090000001
]
] | [
61,
61,
61,
67
] | [
1,
1,
1
] | 0.017013 | 0 | 0.017013 | 139 | 139 | [
"Ho",
"Pm"
] |
mp-556108 | mp-556108 | DyTiClO3 | # generated using pymatgen
data_DyTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29712443
_cell_length_b 5.29712443
_cell_length_c 9.90590831
_cell_angle_alpha 74.45669371
_cell_angle_beta 74.45669371
_cell_angle_gamma 43.45717468
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiClO3
_chemical_formula_sum 'Dy2 Ti2 Cl2 O6'
_cell_volume 183.05404152
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77833100 0.77833100 0.20488300 1
Dy Dy1 1 0.22166900 0.22166900 0.79511700 1
Ti Ti2 1 0.61870100 0.61870100 0.57011700 1
Ti Ti3 1 0.38129900 0.38129900 0.42988300 1
Cl Cl4 1 0.11403500 0.11403500 0.09478700 1
Cl Cl5 1 0.88596500 0.88596500 0.90521300 1
O O6 1 0.16782700 0.16782700 0.56494100 1
O O7 1 0.57785600 0.57785600 0.37526000 1
O O8 1 0.65064800 0.65064800 0.74790200 1
O O9 1 0.34935200 0.34935200 0.25209800 1
O O10 1 0.83217300 0.83217300 0.43505900 1
O O11 1 0.42214400 0.42214400 0.62474000 1
| # generated using pymatgen
data_DyTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84150601
_cell_length_b 3.92210000
_cell_length_c 9.90590831
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76593005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiClO3
_chemical_formula_sum 'Dy4 Ti4 Cl4 O12'
_cell_volume 366.10808334
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27833100 0.50000000 0.79511700 1.0
Dy Dy1 1 0.72166900 0.50000000 0.20488300 1.0
Dy Dy2 1 0.77833100 0.00000000 0.79511700 1.0
Dy Dy3 1 0.22166900 0.00000000 0.20488300 1.0
Ti Ti4 1 0.11870100 0.50000000 0.42988300 1.0
Ti Ti5 1 0.88129900 0.50000000 0.57011700 1.0
Ti Ti6 1 0.61870100 0.00000000 0.42988300 1.0
Ti Ti7 1 0.38129900 0.00000000 0.57011700 1.0
Cl Cl8 1 0.11403500 0.00000000 0.90521300 1.0
Cl Cl9 1 0.88596500 0.00000000 0.09478700 1.0
Cl Cl10 1 0.61403500 0.50000000 0.90521300 1.0
Cl Cl11 1 0.38596500 0.50000000 0.09478700 1.0
O O12 1 0.16782700 0.00000000 0.43505900 1.0
O O13 1 0.07785600 0.50000000 0.62474000 1.0
O O14 1 0.65064800 0.00000000 0.25209800 1.0
O O15 1 0.34935200 0.00000000 0.74790200 1.0
O O16 1 0.83217300 0.00000000 0.56494100 1.0
O O17 1 0.92214400 0.50000000 0.37526000 1.0
O O18 1 0.66782700 0.50000000 0.43505900 1.0
O O19 1 0.57785600 0.00000000 0.62474000 1.0
O O20 1 0.15064800 0.50000000 0.25209800 1.0
O O21 1 0.84935200 0.50000000 0.74790200 1.0
O O22 1 0.33217300 0.50000000 0.56494100 1.0
O O23 1 0.42214400 0.00000000 0.37526000 1.0
| [
[
3.401205145655657,
1.146563449252573,
2.9705139249467254
],
[
2.1583000085633763,
3.6617376945799056,
9.122542098414762
],
[
2.708670371517462,
0.92550661246602,
6.398364783759436
],
[
2.850834782701572,
3.8827945313664585,
5.694691239602053
],
[
... | [
[
3.8444260239506067,
0,
0.7766961918260936
],
[
1.715079130268427,
4.8083011438324785,
1.4136021059830768
],
[
0,
0,
9.902757725552314
]
] | [
66,
66,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.540109 | 3.1633 | 0 | 12 | 12 | [
"Cl",
"Dy",
"O",
"Ti"
] |
mp-7347 | mp-7347 | La(BRu)4 | # generated using pymatgen
data_La(BRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59259000
_cell_length_b 7.59259000
_cell_length_c 4.01887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(BRu)4
_chemical_formula_sum 'La2 B8 Ru8'
_cell_volume 231.67761380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66651500 0.78812900 0.60939900 1
B B3 1 0.28812900 0.83348500 0.10939900 1
B B4 1 0.83348500 0.71187100 0.89060100 1
B B5 1 0.21187100 0.66651500 0.39060100 1
B B6 1 0.78812900 0.33348500 0.39060100 1
B B7 1 0.16651500 0.28812900 0.89060100 1
B B8 1 0.71187100 0.16651500 0.10939900 1
B B9 1 0.33348500 0.21187100 0.60939900 1
Ru Ru10 1 0.35602600 0.10802500 0.10868400 1
Ru Ru11 1 0.39197500 0.85602600 0.60868400 1
Ru Ru12 1 0.10802500 0.64397400 0.89131600 1
Ru Ru13 1 0.14397400 0.39197500 0.39131600 1
Ru Ru14 1 0.85602600 0.60802500 0.39131600 1
Ru Ru15 1 0.89197500 0.35602600 0.89131600 1
Ru Ru16 1 0.64397400 0.89197500 0.10868400 1
Ru Ru17 1 0.60802500 0.14397400 0.60868400 1
| # generated using pymatgen
data_La(BRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59259000
_cell_length_b 7.59259000
_cell_length_c 4.01887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(BRu)4
_chemical_formula_sum 'La2 B8 Ru8'
_cell_volume 231.67761380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.78812900 0.66651500 0.60939900 1.0
B B3 1 0.83348500 0.28812900 0.10939900 1.0
B B4 1 0.71187100 0.83348500 0.89060100 1.0
B B5 1 0.66651500 0.21187100 0.39060100 1.0
B B6 1 0.33348500 0.78812900 0.39060100 1.0
B B7 1 0.28812900 0.16651500 0.89060100 1.0
B B8 1 0.16651500 0.71187100 0.10939900 1.0
B B9 1 0.21187100 0.33348500 0.60939900 1.0
Ru Ru10 1 0.10802500 0.35602600 0.10868400 1.0
Ru Ru11 1 0.85602600 0.39197500 0.60868400 1.0
Ru Ru12 1 0.64397400 0.10802500 0.89131600 1.0
Ru Ru13 1 0.39197500 0.14397400 0.39131600 1.0
Ru Ru14 1 0.60802500 0.85602600 0.39131600 1.0
Ru Ru15 1 0.35602600 0.89197500 0.89131600 1.0
Ru Ru16 1 0.89197500 0.64397400 0.10868400 1.0
Ru Ru17 1 0.14397400 0.60802500 0.60868400 1.0
| [
[
-2.324560260184551e-16,
3.796295,
3.7962950000000006
],
[
2.009436,
0,
1.2304246827457303e-16
],
[
2.4490965779279996,
5.06057512385,
5.983940364110001
],
[
0.4396605779279999,
2.18764536411,
6.3283098761500005
],
[
3.5792114220719995,
6.3283... | [
[
4.018872,
0,
2.4608493654914606e-16
],
[
-4.649120520369102e-16,
7.59259,
4.649120520369102e-16
],
[
0,
0,
7.59259
]
] | [
57,
57,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.479676 | 0 | 0 | 86 | 86 | [
"B",
"La",
"Ru"
] |
mp-30623 | mp-30623 | Dy5Sn3 | # generated using pymatgen
data_Dy5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96833753
_cell_length_b 8.96833753
_cell_length_c 6.56864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sn3
_chemical_formula_sum 'Dy10 Sn6'
_cell_volume 457.54125810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76210900 0.75000000 1
Dy Dy1 1 0.00000000 0.23789100 0.25000000 1
Dy Dy2 1 0.76210900 0.76210900 0.25000000 1
Dy Dy3 1 0.76210900 0.00000000 0.75000000 1
Dy Dy4 1 0.23789100 0.23789100 0.75000000 1
Dy Dy5 1 0.23789100 0.00000000 0.25000000 1
Dy Dy6 1 0.33333300 0.66666700 0.50000000 1
Dy Dy7 1 0.66666700 0.33333300 0.00000000 1
Dy Dy8 1 0.66666700 0.33333300 0.50000000 1
Dy Dy9 1 0.33333300 0.66666700 0.00000000 1
Sn Sn10 1 0.39528700 0.00000000 0.75000000 1
Sn Sn11 1 0.39528700 0.39528700 0.25000000 1
Sn Sn12 1 0.00000000 0.60471300 0.25000000 1
Sn Sn13 1 0.00000000 0.39528700 0.75000000 1
Sn Sn14 1 0.60471300 0.60471300 0.75000000 1
Sn Sn15 1 0.60471300 0.00000000 0.25000000 1
| # generated using pymatgen
data_Dy5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96833753
_cell_length_b 8.96833753
_cell_length_c 6.56864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sn3
_chemical_formula_sum 'Dy10 Sn6'
_cell_volume 457.54124182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76210900 0.75000000 1.0
Dy Dy1 1 0.00000000 0.23789100 0.25000000 1.0
Dy Dy2 1 0.76210900 0.76210900 0.25000000 1.0
Dy Dy3 1 0.76210900 0.00000000 0.75000000 1.0
Dy Dy4 1 0.23789100 0.23789100 0.75000000 1.0
Dy Dy5 1 0.23789100 0.00000000 0.25000000 1.0
Dy Dy6 1 0.33333333 0.66666667 0.50000000 1.0
Dy Dy7 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy8 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy9 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn10 1 0.39528700 0.00000000 0.75000000 1.0
Sn Sn11 1 0.39528700 0.39528700 0.25000000 1.0
Sn Sn12 1 0.00000000 0.60471300 0.25000000 1.0
Sn Sn13 1 0.00000000 0.39528700 0.75000000 1.0
Sn Sn14 1 0.60471300 0.60471300 0.75000000 1.0
Sn Sn15 1 0.60471300 0.00000000 0.25000000 1.0
| [
[
1.6421610000000029,
7.766808399919842,
2.350681515336836
],
[
4.926483,
8.124235097542621e-17,
2.13348678334923
],
[
4.926483000000001,
1.847653817065331,
-1.0667435026065017
],
[
1.6421610000000006,
1.847653817065331,
1.066743280742728
],
[
1.64... | [
[
6.568644,
0,
4.022134424669233e-16
],
[
2.9735759530496014e-15,
7.766808399919842,
-4.484169231313933
],
[
0,
0,
8.96833753
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.720148 | 0 | 0 | 193 | 193 | [
"Dy",
"Sn"
] |
mp-867910 | mp-867910 | LaAgAu2 | # generated using pymatgen
data_LaAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07819907
_cell_length_b 5.07819907
_cell_length_c 5.07819907
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgAu2
_chemical_formula_sum 'La1 Ag1 Au2'
_cell_volume 92.60067821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LaAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18165800
_cell_length_b 7.18165800
_cell_length_c 7.18165800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgAu2
_chemical_formula_sum 'La4 Ag4 Au8'
_cell_volume 370.40271243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9318996000630073,
2.07316608896268,
5.07819907
],
[
1.4659498000315034,
1.0365830444813395,
2.539099535
],
[
4.39784940009451,
3.1097491334440193,
7.6172986049999984
]
] | [
[
4.397849400094511,
0,
2.5390995349999996
],
[
1.4659498000315025,
4.146332177925358,
2.539099534999999
],
[
0,
0,
5.078199069999999
]
] | [
57,
47,
79,
79
] | [
1,
1,
1
] | -0.594388 | 0 | 0.01001 | 225 | 225 | [
"Ag",
"Au",
"La"
] |
mp-1186755 | mp-1186755 | SrTaO3 | # generated using pymatgen
data_SrTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06687800
_cell_length_b 4.06687800
_cell_length_c 4.06687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaO3
_chemical_formula_sum 'Sr1 Ta1 O3'
_cell_volume 67.26411513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SrTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06687800
_cell_length_b 4.06687800
_cell_length_c 4.06687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaO3
_chemical_formula_sum 'Sr1 Ta1 O3'
_cell_volume 67.26411513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.033439,
2.033439,
2.0334390000000004
],
[
2.033439,
2.033439,
2.490244562611395e-16
],
[
2.033439,
0,
2.033439
],
[
-1.2451222813056975e-16,
2.033439,
2.033439
]
] | [
[
4.066878,
0,
2.490244562611395e-16
],
[
-2.490244562611395e-16,
4.066878,
2.490244562611395e-16
],
[
0,
0,
4.066878
]
] | [
38,
73,
8,
8,
8
] | [
1,
1,
1
] | -3.281305 | 0 | 0.059241 | 221 | 221 | [
"O",
"Sr",
"Ta"
] |
mp-4174 | mp-4174 | HoNiSb | # generated using pymatgen
data_HoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47632109
_cell_length_b 4.47632109
_cell_length_c 4.47632109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiSb
_chemical_formula_sum 'Ho1 Ni1 Sb1'
_cell_volume 63.42327981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_HoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33047400
_cell_length_b 6.33047400
_cell_length_c 6.33047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiSb
_chemical_formula_sum 'Ho4 Ni4 Sb4'
_cell_volume 253.69311864
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.584405186290698,
1.8274504325598344,
4.476321090000001
],
[
3.876607779436047,
2.7411756488397527,
6.714481635
],
[
0,
0,
0
]
] | [
[
3.876607779436048,
0,
2.2381605450000004
],
[
1.2922025931453482,
3.6549008651196706,
2.238160545000001
],
[
0,
0,
4.476321089999999
]
] | [
67,
28,
51
] | [
1,
1,
1
] | -0.967931 | 0.3481 | 0 | 216 | 216 | [
"Ho",
"Ni",
"Sb"
] |
mp-571053 | mp-571053 | Al5Mo | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19976577
_cell_length_b 9.19976577
_cell_length_c 9.19976549
_cell_angle_alpha 31.25904860
_cell_angle_beta 31.25904860
_cell_angle_gamma 31.25904852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5Mo
_chemical_formula_sum 'Al10 Mo2'
_cell_volume 186.06503475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83082300 0.83082300 0.83082300 1
Al Al1 1 0.90383900 0.25000000 0.59616100 1
Al Al2 1 0.09616100 0.75000000 0.40383900 1
Al Al3 1 0.66917700 0.66917700 0.66917700 1
Al Al4 1 0.40383900 0.09616100 0.75000000 1
Al Al5 1 0.16917700 0.16917700 0.16917700 1
Al Al6 1 0.59616100 0.90383900 0.25000000 1
Al Al7 1 0.33082300 0.33082300 0.33082300 1
Al Al8 1 0.75000000 0.40383900 0.09616100 1
Al Al9 1 0.25000000 0.59616100 0.90383900 1
Mo Mo10 1 0.00000000 0.00000000 0.00000000 1
Mo Mo11 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95712997
_cell_length_b 4.95712997
_cell_length_c 26.22978811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5Mo
_chemical_formula_sum 'Al30 Mo6'
_cell_volume 558.19510637
_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
Al Al0 1 0.66666667 0.33333333 0.16415633 1.0
Al Al1 1 0.65383900 0.65383900 0.25000000 1.0
Al Al2 1 0.01282767 0.67949433 0.08333333 1.0
Al Al3 1 0.66666667 0.33333333 0.00251033 1.0
Al Al4 1 0.32050567 0.33333333 0.08333333 1.0
Al Al5 1 0.00000000 0.00000000 0.16917700 1.0
Al Al6 1 0.34616100 0.00000000 0.25000000 1.0
Al Al7 1 0.00000000 0.00000000 0.33082300 1.0
Al Al8 1 0.66666667 0.98717233 0.08333333 1.0
Al Al9 1 0.00000000 0.34616100 0.25000000 1.0
Al Al10 1 0.33333333 0.66666667 0.49748967 1.0
Al Al11 1 0.32050567 0.98717233 0.58333333 1.0
Al Al12 1 0.67949433 0.01282767 0.41666667 1.0
Al Al13 1 0.33333333 0.66666667 0.33584367 1.0
Al Al14 1 0.98717233 0.66666667 0.41666667 1.0
Al Al15 1 0.66666667 0.33333333 0.50251033 1.0
Al Al16 1 0.01282767 0.33333333 0.58333333 1.0
Al Al17 1 0.66666667 0.33333333 0.66415633 1.0
Al Al18 1 0.33333333 0.32050567 0.41666667 1.0
Al Al19 1 0.66666667 0.67949433 0.58333333 1.0
Al Al20 1 0.00000000 0.00000000 0.83082300 1.0
Al Al21 1 0.98717233 0.32050567 0.91666667 1.0
Al Al22 1 0.34616100 0.34616100 0.75000000 1.0
Al Al23 1 0.00000000 1.00000000 0.66917700 1.0
Al Al24 1 0.65383900 0.00000000 0.75000000 1.0
Al Al25 1 0.33333333 0.66666667 0.83584367 1.0
Al Al26 1 0.67949433 0.66666667 0.91666667 1.0
Al Al27 1 0.33333333 0.66666667 0.99748967 1.0
Al Al28 1 0.00000000 0.65383900 0.75000000 1.0
Al Al29 1 0.33333333 0.01282767 0.91666667 1.0
Mo Mo30 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo31 1 0.33333333 0.66666667 0.16666667 1.0
Mo Mo32 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo33 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo34 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo35 1 0.66666667 0.33333333 0.83333333 1.0
| [
[
5.7941075664528645,
3.5198905782038734,
6.888344841567813
],
[
3.1819973989778125,
3.8292324361665613,
3.840928375115465
],
[
3.791939969695015,
0.40739868526829737,
8.029897813327672
],
[
4.6667984865563765,
2.835056103948414,
10.917894441096891
],
... | [
[
4.773834504191502,
0,
1.3355303492215675
],
[
2.200102864481326,
4.236631121434859,
1.3355303492215675
],
[
0,
0,
9.19976549
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | [
1,
1,
1
] | -0.238315 | 0 | 0.045212 | 167 | 167 | [
"Al",
"Mo"
] |
mp-1094606 | mp-1094606 | Mg5Ga | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43377459
_cell_length_b 5.43377459
_cell_length_c 5.06837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000714
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg5 Ga1'
_cell_volume 129.59919981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67120200 0.00000000 0.50000000 1
Mg Mg1 1 0.00000000 0.67120200 0.50000000 1
Mg Mg2 1 0.32879800 0.32879800 0.50000000 1
Mg Mg3 1 0.33333300 0.66666700 0.00000000 1
Mg Mg4 1 0.66666700 0.33333300 0.00000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43377459
_cell_length_b 5.43377459
_cell_length_c 5.06837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg5 Ga1'
_cell_volume 129.59920929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67120200 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.67120200 0.50000000 1.0
Mg Mg2 1 0.32879800 0.32879800 0.50000000 1.0
Mg Mg3 1 0.33333333 0.66666667 0.00000000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.5341860000000005,
1.547253187920317,
0.8933073016347073
],
[
2.534186,
5.193267290045179e-17,
3.64716037235718
],
[
2.5341860000000014,
3.15853330688901,
3.610194797426817
],
[
1.2010951251906772e-15,
3.1371909965395512,
3.909458025191238e-7
],
[
... | [
[
5.068372,
0,
3.1034827733440347e-16
],
[
1.8016426877860155e-15,
4.705786494809327,
-2.7168867085812956
],
[
0,
0,
5.43377459
]
] | [
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.030764 | 0 | 0.05546 | 189 | 189 | [
"Ga",
"Mg"
] |
mp-607298 | mp-607298 | Cs2Pd(ICl2)2 | # generated using pymatgen
data_Cs2Pd(ICl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46227487
_cell_length_b 7.46227487
_cell_length_c 7.46227487
_cell_angle_alpha 111.55468507
_cell_angle_beta 111.55468507
_cell_angle_gamma 105.38013470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pd(ICl2)2
_chemical_formula_sum 'Cs2 Pd1 I2 Cl4'
_cell_volume 318.67172247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.65776000 0.65776000 0.00000000 1
I I4 1 0.34224000 0.34224000 0.00000000 1
Cl Cl5 1 0.19668800 0.80331200 0.00000000 1
Cl Cl6 1 0.19668800 0.19668800 0.39337600 1
Cl Cl7 1 0.80331200 0.19668800 0.00000000 1
Cl Cl8 1 0.80331200 0.80331200 0.60662400 1
| # generated using pymatgen
data_Cs2Pd(ICl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39372200
_cell_length_b 8.39372200
_cell_length_c 9.04616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pd(ICl2)2
_chemical_formula_sum 'Cs4 Pd2 I4 Cl8'
_cell_volume 637.34344491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
I I6 1 0.00000000 0.00000000 0.34224000 1.0
I I7 1 0.00000000 0.00000000 0.65776000 1.0
I I8 1 0.50000000 0.50000000 0.84224000 1.0
I I9 1 0.50000000 0.50000000 0.15776000 1.0
Cl Cl10 1 0.69668800 0.30331200 0.50000000 1.0
Cl Cl11 1 0.19668800 0.19668800 0.00000000 1.0
Cl Cl12 1 0.30331200 0.69668800 0.50000000 1.0
Cl Cl13 1 0.30331200 0.30331200 0.50000000 1.0
Cl Cl14 1 0.19668800 0.80331200 0.00000000 1.0
Cl Cl15 1 0.69668800 0.69668800 0.50000000 1.0
Cl Cl16 1 0.80331200 0.19668800 0.00000000 1.0
Cl Cl17 1 0.80331200 0.80331200 0.00000000 1.0
| [
[
0.6730894908865329,
4.614747164302235,
-0.9895791184278638
],
[
2.5378358837210895,
1.5382490547674115,
3.731137434832795
],
[
0,
0,
0
],
[
4.487306985575021,
4.047194793055252,
0.865016479763186
],
[
5.66403654930934,
2.1058014260143962,
... | [
[
6.940418160276737,
0,
-2.741558317073752
],
[
-3.729492785669113,
6.152996219069648,
-1.979158236521316
],
[
0,
0,
7.46227487
]
] | [
55,
55,
46,
53,
53,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.440497 | 1.0024 | 0 | 139 | 139 | [
"Cl",
"Cs",
"I",
"Pd"
] |
mp-5739 | mp-5739 | U2SN2 | # generated using pymatgen
data_U2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81356237
_cell_length_b 3.81356237
_cell_length_c 6.55295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000645
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SN2
_chemical_formula_sum 'U2 S1 N2'
_cell_volume 82.53336702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.66666700 0.33333300 0.71642900 1
U U1 1 0.33333300 0.66666700 0.28357100 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.33333300 0.66666700 0.63046500 1
N N4 1 0.66666700 0.33333300 0.36953500 1
| # generated using pymatgen
data_U2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81356237
_cell_length_b 3.81356237
_cell_length_c 6.55295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SN2
_chemical_formula_sum 'U2 S1 N2'
_cell_volume 82.53337231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.66666667 0.33333333 0.71642900 1.0
U U1 1 0.33333333 0.66666667 0.28357100 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.33333333 0.66666667 0.63046500 1.0
N N4 1 0.66666667 0.33333333 0.36953500 1.0
| [
[
-4.905057098579811e-16,
2.2017613324420857,
1.8582282858760006
],
[
1.9067809991046276,
1.1008806662210422,
4.694727714124
],
[
0,
0,
0
],
[
1.9067809991046276,
1.1008806662210422,
2.421546595460001
],
[
-4.905057098579811e-16,
2.201761332442... | [
[
3.813561998209255,
0,
1.0802941919723344e-15
],
[
-1.9067809991046283,
3.302641998663127,
2.335133474884647e-16
],
[
0,
0,
6.552956
]
] | [
92,
92,
16,
7,
7
] | [
1,
1,
1
] | -1.822488 | 0 | 0 | 164 | 164 | [
"U",
"S",
"N"
] |
mp-1402 | mp-1402 | SmNi2 | # generated using pymatgen
data_SmNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12245830
_cell_length_b 5.12245830
_cell_length_c 5.12245830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi2
_chemical_formula_sum 'Sm2 Ni4'
_cell_volume 95.04303520
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.12500000 0.12500000 0.12500000 1
Ni Ni3 1 0.62500000 0.12500000 0.12500000 1
Ni Ni4 1 0.12500000 0.62500000 0.12500000 1
Ni Ni5 1 0.12500000 0.12500000 0.62500000 1
| # generated using pymatgen
data_SmNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24425000
_cell_length_b 7.24425000
_cell_length_c 7.24425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi2
_chemical_formula_sum 'Sm8 Ni16'
_cell_volume 380.17214088
_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
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm5 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.12500000 0.12500000 0.62500000 1.0
Ni Ni9 1 0.37500000 0.12500000 0.87500000 1.0
Ni Ni10 1 0.37500000 0.37500000 0.62500000 1.0
Ni Ni11 1 0.12500000 0.37500000 0.87500000 1.0
Ni Ni12 1 0.12500000 0.62500000 0.12500000 1.0
Ni Ni13 1 0.37500000 0.62500000 0.37500000 1.0
Ni Ni14 1 0.37500000 0.87500000 0.12500000 1.0
Ni Ni15 1 0.12500000 0.87500000 0.37500000 1.0
Ni Ni16 1 0.62500000 0.12500000 0.12500000 1.0
Ni Ni17 1 0.87500000 0.12500000 0.37500000 1.0
Ni Ni18 1 0.87500000 0.37500000 0.12500000 1.0
Ni Ni19 1 0.62500000 0.37500000 0.37500000 1.0
Ni Ni20 1 0.62500000 0.62500000 0.62500000 1.0
Ni Ni21 1 0.87500000 0.62500000 0.87500000 1.0
Ni Ni22 1 0.87500000 0.87500000 0.62500000 1.0
Ni Ni23 1 0.62500000 0.87500000 0.87500000 1.0
| [
[
2.9574526784176323,
2.0912348439474253,
5.1224583
],
[
1.478726339208816,
1.0456174219737118,
2.561229149999999
],
[
2.9574526784176323,
3.659660976907994,
7.683687449999999
],
[
5.175542187230858,
3.659660976907994,
6.403072874999999
],
[
5.1755... | [
[
4.436179017626449,
0,
2.5612291500000004
],
[
1.4787263392088161,
4.182469687894851,
2.56122915
],
[
0,
0,
5.122458299999999
]
] | [
62,
62,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.363136 | 0 | 0 | 227 | 227 | [
"Sm",
"Ni"
] |
mp-1080672 | mp-1080672 | Th(BRu)2 | # generated using pymatgen
data_Th(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80958299
_cell_length_b 6.03931484
_cell_length_c 5.58946507
_cell_angle_alpha 71.56906515
_cell_angle_beta 57.28743963
_cell_angle_gamma 51.14349522
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BRu)2
_chemical_formula_sum 'Th2 B4 Ru4'
_cell_volume 150.51958446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Th Th1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.31748100 0.68251900 0.31748100 1
B B3 1 0.68251900 0.31748100 0.68251900 1
B B4 1 0.56748100 0.93251900 0.56748100 1
B B5 1 0.93251900 0.56748100 0.93251900 1
Ru Ru6 1 0.63678800 0.63678800 0.36321200 1
Ru Ru7 1 0.36321200 0.36321200 0.63678800 1
Ru Ru8 1 0.61321200 0.61321200 0.88678800 1
Ru Ru9 1 0.88678800 0.88678800 0.61321200 1
| # generated using pymatgen
data_Th(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53376200
_cell_length_b 9.07074600
_cell_length_c 10.15889999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BRu)2
_chemical_formula_sum 'Th8 B16 Ru16'
_cell_volume 602.07833774
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.25000000 0.25000000 0.25000000 1.0
Th Th2 1 0.00000000 0.50000000 0.50000000 1.0
Th Th3 1 0.25000000 0.75000000 0.75000000 1.0
Th Th4 1 0.50000000 0.00000000 0.50000000 1.0
Th Th5 1 0.75000000 0.25000000 0.75000000 1.0
Th Th6 1 0.50000000 0.50000000 0.00000000 1.0
Th Th7 1 0.75000000 0.75000000 0.25000000 1.0
B B8 1 0.50000000 0.18251900 0.00000000 1.0
B B9 1 0.50000000 0.81748100 0.00000000 1.0
B B10 1 0.25000000 0.93251900 0.25000000 1.0
B B11 1 0.25000000 0.56748100 0.25000000 1.0
B B12 1 0.50000000 0.68251900 0.50000000 1.0
B B13 1 0.50000000 0.31748100 0.50000000 1.0
B B14 1 0.25000000 0.43251900 0.75000000 1.0
B B15 1 0.25000000 0.06748100 0.75000000 1.0
B B16 1 0.00000000 0.18251900 0.50000000 1.0
B B17 1 0.00000000 0.81748100 0.50000000 1.0
B B18 1 0.75000000 0.93251900 0.75000000 1.0
B B19 1 0.75000000 0.56748100 0.75000000 1.0
B B20 1 0.00000000 0.68251900 0.00000000 1.0
B B21 1 0.00000000 0.31748100 0.00000000 1.0
B B22 1 0.75000000 0.43251900 0.25000000 1.0
B B23 1 0.75000000 0.06748100 0.25000000 1.0
Ru Ru24 1 0.50000000 0.00000000 0.13678800 1.0
Ru Ru25 1 0.00000000 0.00000000 0.36321200 1.0
Ru Ru26 1 0.25000000 0.75000000 0.11321200 1.0
Ru Ru27 1 0.25000000 0.75000000 0.38678800 1.0
Ru Ru28 1 0.50000000 0.50000000 0.63678800 1.0
Ru Ru29 1 0.00000000 0.50000000 0.86321200 1.0
Ru Ru30 1 0.25000000 0.25000000 0.61321200 1.0
Ru Ru31 1 0.25000000 0.25000000 0.88678800 1.0
Ru Ru32 1 0.00000000 0.00000000 0.63678800 1.0
Ru Ru33 1 0.50000000 0.00000000 0.86321200 1.0
Ru Ru34 1 0.75000000 0.75000000 0.61321200 1.0
Ru Ru35 1 0.75000000 0.75000000 0.88678800 1.0
Ru Ru36 1 0.00000000 0.50000000 0.13678800 1.0
Ru Ru37 1 0.50000000 0.50000000 0.36321200 1.0
Ru Ru38 1 0.75000000 0.25000000 0.11321200 1.0
Ru Ru39 1 0.75000000 0.25000000 0.38678800 1.0
| [
[
0,
0,
0
],
[
-0.5158056562042147,
3.525047407220614,
1.2524848591937379
],
[
0.007717486214439737,
3.2078824417717415,
4.272142279312414
],
[
2.8397122827085766,
1.4921807678557433,
-1.7671725600456072
],
[
1.9472380268801637,
2.0328666393648... | [
[
5.302755965792956,
0,
-1.7671725594872663
],
[
-2.455326196869938,
4.700063209627485,
-1.767172561245927
],
[
0,
0,
6.03931484
]
] | [
90,
90,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.584965 | 0 | 0 | 70 | 70 | [
"B",
"Ru",
"Th"
] |
mp-569384 | mp-569384 | PrMgSi2 | # generated using pymatgen
data_PrMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.67756380
_cell_length_b 18.67756380
_cell_length_c 18.67756380
_cell_angle_alpha 166.82629142
_cell_angle_beta 166.82629142
_cell_angle_gamma 18.67194226
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgSi2
_chemical_formula_sum 'Pr4 Mg4 Si8'
_cell_volume 338.39687645
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67257400 0.17257400 0.50000000 1
Pr Pr1 1 0.82742600 0.32742600 0.50000000 1
Pr Pr2 1 0.92257400 0.92257400 0.00000000 1
Pr Pr3 1 0.07742600 0.07742600 0.00000000 1
Mg Mg4 1 0.00013400 0.50013400 0.50000000 1
Mg Mg5 1 0.49986600 0.99986600 0.50000000 1
Mg Mg6 1 0.25013400 0.25013400 0.00000000 1
Mg Mg7 1 0.74986600 0.74986600 0.00000000 1
Si Si8 1 0.20225700 0.70225700 0.50000000 1
Si Si9 1 0.36087100 0.86087100 0.50000000 1
Si Si10 1 0.13912900 0.63912900 0.50000000 1
Si Si11 1 0.38912900 0.38912900 0.00000000 1
Si Si12 1 0.54774300 0.54774300 0.00000000 1
Si Si13 1 0.61087100 0.61087100 0.00000000 1
Si Si14 1 0.45225700 0.45225700 0.00000000 1
Si Si15 1 0.29774300 0.79774300 0.50000000 1
| # generated using pymatgen
data_PrMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28497800
_cell_length_b 4.28497800
_cell_length_c 36.86032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgSi2
_chemical_formula_sum 'Pr8 Mg8 Si16'
_cell_volume 676.79375315
_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
Pr Pr0 1 0.50000000 0.00000000 0.82742600 1.0
Pr Pr1 1 0.50000000 0.00000000 0.67257400 1.0
Pr Pr2 1 0.50000000 0.50000000 0.57742600 1.0
Pr Pr3 1 0.00000000 0.00000000 0.92257400 1.0
Pr Pr4 1 0.00000000 0.50000000 0.32742600 1.0
Pr Pr5 1 0.00000000 0.50000000 0.17257400 1.0
Pr Pr6 1 0.00000000 0.00000000 0.07742600 1.0
Pr Pr7 1 0.50000000 0.50000000 0.42257400 1.0
Mg Mg8 1 0.00000000 0.50000000 0.99986600 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50013400 1.0
Mg Mg10 1 0.00000000 0.00000000 0.74986600 1.0
Mg Mg11 1 0.50000000 0.50000000 0.75013400 1.0
Mg Mg12 1 0.50000000 0.00000000 0.49986600 1.0
Mg Mg13 1 0.50000000 0.00000000 0.00013400 1.0
Mg Mg14 1 0.50000000 0.50000000 0.24986600 1.0
Mg Mg15 1 0.00000000 0.00000000 0.25013400 1.0
Si Si16 1 0.00000000 0.50000000 0.79774300 1.0
Si Si17 1 0.00000000 0.50000000 0.63912900 1.0
Si Si18 1 0.00000000 0.50000000 0.86087100 1.0
Si Si19 1 0.00000000 0.00000000 0.61087100 1.0
Si Si20 1 0.50000000 0.50000000 0.95225700 1.0
Si Si21 1 0.50000000 0.50000000 0.88912900 1.0
Si Si22 1 0.00000000 0.00000000 0.54774300 1.0
Si Si23 1 0.00000000 0.50000000 0.70225700 1.0
Si Si24 1 0.50000000 0.00000000 0.29774300 1.0
Si Si25 1 0.50000000 0.00000000 0.13912900 1.0
Si Si26 1 0.50000000 0.00000000 0.36087100 1.0
Si Si27 1 0.50000000 0.50000000 0.11087100 1.0
Si Si28 1 0.00000000 0.00000000 0.45225700 1.0
Si Si29 1 0.00000000 0.00000000 0.38912900 1.0
Si Si30 1 0.50000000 0.50000000 0.04774300 1.0
Si Si31 1 0.50000000 0.00000000 0.20225700 1.0
| [
[
2.8531464308230703,
0.734529291941436,
6.031111121907629
],
[
3.5035149282834896,
1.3936281707743716,
11.663399606795751
],
[
3.874751802857235,
3.9267654860151473,
14.878366486061385
],
[
0.32518424873020946,
0.32954943941646836,
2.816144242444063
],
... | [
[
4.256693333312838,
0,
-0.4915265355493444
],
[
-0.056757281725393224,
4.256314925431616,
-0.4915265359452048
],
[
0,
0,
18.6775638
]
] | [
59,
59,
59,
59,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.489842 | 0 | 0 | 141 | 141 | [
"Mg",
"Pr",
"Si"
] |
mp-571651 | mp-571651 | TiSe | # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48093200
_cell_length_b 6.25941300
_cell_length_c 6.49595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSe
_chemical_formula_sum 'Ti4 Se4'
_cell_volume 141.53761958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.69388100 0.50663300 1
Ti Ti1 1 0.25000000 0.80611900 0.00663300 1
Ti Ti2 1 0.75000000 0.30611900 0.49336700 1
Ti Ti3 1 0.75000000 0.19388100 0.99336700 1
Se Se4 1 0.75000000 0.92041000 0.28354900 1
Se Se5 1 0.25000000 0.07959000 0.71645100 1
Se Se6 1 0.25000000 0.42041000 0.21645100 1
Se Se7 1 0.75000000 0.57959000 0.78354900 1
| # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48093200
_cell_length_b 6.25941300
_cell_length_c 6.49595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSe
_chemical_formula_sum 'Ti4 Se4'
_cell_volume 141.53761958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.69388100 0.50663300 1.0
Ti Ti1 1 0.25000000 0.80611900 0.00663300 1.0
Ti Ti2 1 0.75000000 0.30611900 0.49336700 1.0
Ti Ti3 1 0.75000000 0.19388100 0.99336700 1.0
Se Se4 1 0.75000000 0.92041000 0.28354900 1.0
Se Se5 1 0.25000000 0.07959000 0.71645100 1.0
Se Se6 1 0.25000000 0.42041000 0.21645100 1.0
Se Se7 1 0.75000000 0.57959000 0.78354900 1.0
| [
[
0.8702329999999998,
4.343287751853,
3.2910631429830004
],
[
0.8702329999999997,
5.045831748147,
0.043087642983000364
],
[
2.6106990000000003,
1.916125248147,
3.2048878570170003
],
[
2.6106990000000003,
1.213581251853,
6.452863357017
],
[
2.610699... | [
[
3.480932,
0,
2.1314561159247975e-16
],
[
-3.832785047495666e-16,
6.259413,
3.832785047495666e-16
],
[
0,
0,
6.495951
]
] | [
22,
22,
22,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.349653 | 0 | 0.01349 | 62 | 62 | [
"Ti",
"Se"
] |
mp-864978 | mp-864978 | Mg2AgAu | # generated using pymatgen
data_Mg2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68837252
_cell_length_b 4.68837252
_cell_length_c 4.68837252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgAu
_chemical_formula_sum 'Mg2 Ag1 Au1'
_cell_volume 72.87043076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63036000
_cell_length_b 6.63036000
_cell_length_c 6.63036000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgAu
_chemical_formula_sum 'Mg8 Ag4 Au4'
_cell_volume 291.48172346
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.060249704724866,
2.8710300995216302,
7.032558779999999
],
[
1.3534165682416217,
0.9570100331738767,
2.34418626
],
[
2.706833136483244,
1.9140200663477542,
4.68837252
],
[
0,
0,
0
]
] | [
[
4.060249704724866,
0,
2.3441862599999994
],
[
1.3534165682416213,
3.8280401326955067,
2.3441862599999994
],
[
0,
0,
4.68837252
]
] | [
12,
12,
47,
79
] | [
1,
1,
1
] | -0.443675 | 0 | 0 | 225 | 225 | [
"Mg",
"Ag",
"Au"
] |
mp-1103964 | mp-1103964 | Er5Ir2 | # generated using pymatgen
data_Er5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46356200
_cell_length_b 7.16172011
_cell_length_c 8.41069047
_cell_angle_alpha 96.32314732
_cell_angle_beta 112.59698939
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ir2
_chemical_formula_sum 'Er10 Ir4'
_cell_volume 356.87701606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96977100 0.91847800 0.18158100 1
Er Er1 1 0.78819000 0.58152200 0.81841900 1
Er Er2 1 0.03022900 0.08152200 0.81841900 1
Er Er3 1 0.21181000 0.41847800 0.18158100 1
Er Er4 1 0.65400300 0.81880300 0.44272600 1
Er Er5 1 0.21127700 0.68119700 0.55727400 1
Er Er6 1 0.34599700 0.18119700 0.55727400 1
Er Er7 1 0.78872300 0.31880300 0.44272600 1
Er Er8 1 0.42723900 0.75000000 0.00000000 1
Er Er9 1 0.57276100 0.25000000 0.00000000 1
Ir Ir10 1 0.82747400 0.57337600 0.21872600 1
Ir Ir11 1 0.60874800 0.92662400 0.78127400 1
Ir Ir12 1 0.17252600 0.42662400 0.78127400 1
Ir Ir13 1 0.39125200 0.07337600 0.21872600 1
| # generated using pymatgen
data_Er5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.53001040
_cell_length_b 6.46356200
_cell_length_c 7.16172011
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.85135976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ir2
_chemical_formula_sum 'Er20 Ir8'
_cell_volume 713.75403188
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90920950 0.12101950 0.08152200 1.0
Er Er1 1 0.59079050 0.62101950 0.41847800 1.0
Er Er2 1 0.59079050 0.37898050 0.91847800 1.0
Er Er3 1 0.90920950 0.87898050 0.58152200 1.0
Er Er4 1 0.77863700 0.56736000 0.18119700 1.0
Er Er5 1 0.72136300 0.06736000 0.31880300 1.0
Er Er6 1 0.72136300 0.93264000 0.81880300 1.0
Er Er7 1 0.77863700 0.43264000 0.68119700 1.0
Er Er8 1 0.00000000 0.57276100 0.25000000 1.0
Er Er9 1 0.00000000 0.42723900 0.75000000 1.0
Er Er10 1 0.40920950 0.62101950 0.08152200 1.0
Er Er11 1 0.09079050 0.12101950 0.41847800 1.0
Er Er12 1 0.09079050 0.87898050 0.91847800 1.0
Er Er13 1 0.40920950 0.37898050 0.58152200 1.0
Er Er14 1 0.27863700 0.06736000 0.18119700 1.0
Er Er15 1 0.22136300 0.56736000 0.31880300 1.0
Er Er16 1 0.22136300 0.43264000 0.81880300 1.0
Er Er17 1 0.27863700 0.93264000 0.68119700 1.0
Er Er18 1 0.50000000 0.07276100 0.25000000 1.0
Er Er19 1 0.50000000 0.92723900 0.75000000 1.0
Ir Ir20 1 0.89063700 0.28188900 0.42662400 1.0
Ir Ir21 1 0.60936300 0.78188900 0.07337600 1.0
Ir Ir22 1 0.60936300 0.21811100 0.57337600 1.0
Ir Ir23 1 0.89063700 0.71811100 0.92662400 1.0
Ir Ir24 1 0.39063700 0.78188900 0.42662400 1.0
Ir Ir25 1 0.10936300 0.28188900 0.07337600 1.0
Ir Ir26 1 0.10936300 0.71811100 0.57337600 1.0
Ir Ir27 1 0.39063700 0.21811100 0.92662400 1.0
| [
[
4.676648947878246,
0.5796685452435967,
4.861616290147981
],
[
5.649591213388978,
2.9756204886588886,
-1.2113842960613588
],
[
0.9624266503971685,
6.530909522561374,
0.27670888861268755
],
[
-0.010515615113563295,
4.134957579146082,
6.349709474822028
],... | [
[
5.9673569865278155,
0,
-2.4836030929240005
],
[
-0.3282813882524007,
7.110578067804971,
-0.7887621984834426
],
[
0,
0,
8.410690470168111
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.697695 | 0 | 0 | 15 | 15 | [
"Er",
"Ir"
] |
mp-1186314 | mp-1186314 | NdHg3 | # generated using pymatgen
data_NdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78572232
_cell_length_b 6.78572232
_cell_length_c 5.10823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000308
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHg3
_chemical_formula_sum 'Nd2 Hg6'
_cell_volume 203.70111147
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333300 0.66666700 0.75000000 1
Nd Nd1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.83591300 0.16408700 0.75000000 1
Hg Hg3 1 0.32817300 0.16408700 0.75000000 1
Hg Hg4 1 0.83591300 0.67182700 0.75000000 1
Hg Hg5 1 0.16408700 0.83591300 0.25000000 1
Hg Hg6 1 0.67182700 0.83591300 0.25000000 1
Hg Hg7 1 0.16408700 0.32817300 0.25000000 1
| # generated using pymatgen
data_NdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78572232
_cell_length_b 6.78572232
_cell_length_c 5.10823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHg3
_chemical_formula_sum 'Nd2 Hg6'
_cell_volume 203.70111803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.75000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.83591300 0.16408700 0.75000000 1.0
Hg Hg3 1 0.32817400 0.16408700 0.75000000 1.0
Hg Hg4 1 0.83591300 0.67182600 0.75000000 1.0
Hg Hg5 1 0.16408700 0.83591300 0.25000000 1.0
Hg Hg6 1 0.67182600 0.83591300 0.25000000 1.0
Hg Hg7 1 0.16408700 0.32817400 0.25000000 1.0
| [
[
1.2770580000000022,
3.9177384865066305,
2.1060250715973094e-7
],
[
3.8311740000000007,
1.9588692432533155,
3.392861265301254
],
[
1.2770580000000011,
0.9642749325531195,
1.670173279318461
],
[
1.2770580000000016,
3.948063741261435,
3.392864765093837
],... | [
[
5.108232,
0,
3.1278899840510413e-16
],
[
2.249899641003109e-15,
5.876607729759946,
-3.3928608440962393
],
[
0,
0,
6.7857223200000005
]
] | [
60,
60,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.398561 | 0 | 0 | 194 | 194 | [
"Hg",
"Nd"
] |
mp-1521 | mp-1521 | Sb7Mo3 | # generated using pymatgen
data_Sb7Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36984801
_cell_length_b 8.36984801
_cell_length_c 8.36984801
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb7Mo3
_chemical_formula_sum 'Sb14 Mo6'
_cell_volume 451.36805962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.75000000 0.25000000 0.50000000 1
Sb Sb1 1 0.50000000 0.25000000 0.75000000 1
Sb Sb2 1 0.50000000 0.75000000 0.25000000 1
Sb Sb3 1 0.25000000 0.50000000 0.75000000 1
Sb Sb4 1 0.75000000 0.50000000 0.25000000 1
Sb Sb5 1 0.25000000 0.75000000 0.50000000 1
Sb Sb6 1 0.32158500 0.32158500 0.32158500 1
Sb Sb7 1 0.00000000 0.00000000 0.32158500 1
Sb Sb8 1 0.32158500 0.00000000 0.00000000 1
Sb Sb9 1 0.00000000 0.32158500 0.00000000 1
Sb Sb10 1 0.67841500 0.00000000 0.00000000 1
Sb Sb11 1 0.00000000 0.67841500 0.00000000 1
Sb Sb12 1 0.00000000 0.00000000 0.67841500 1
Sb Sb13 1 0.67841500 0.67841500 0.67841500 1
Mo Mo14 1 0.34220000 0.34220000 0.00000000 1
Mo Mo15 1 0.00000000 0.34220000 0.34220000 1
Mo Mo16 1 0.00000000 0.65780000 0.65780000 1
Mo Mo17 1 0.65780000 0.00000000 0.65780000 1
Mo Mo18 1 0.34220000 0.00000000 0.34220000 1
Mo Mo19 1 0.65780000 0.65780000 0.00000000 1
| # generated using pymatgen
data_Sb7Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66466800
_cell_length_b 9.66466800
_cell_length_c 9.66466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb7Mo3
_chemical_formula_sum 'Sb28 Mo12'
_cell_volume 902.73612032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.50000000 0.00000000 0.75000000 1.0
Sb Sb1 1 0.50000000 0.25000000 0.00000000 1.0
Sb Sb2 1 0.00000000 0.25000000 0.50000000 1.0
Sb Sb3 1 0.25000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.25000000 0.00000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.75000000 1.0
Sb Sb6 1 0.16079250 0.16079250 0.83920750 1.0
Sb Sb7 1 0.16079250 0.16079250 0.16079250 1.0
Sb Sb8 1 0.16079250 0.83920750 0.83920750 1.0
Sb Sb9 1 0.83920750 0.16079250 0.83920750 1.0
Sb Sb10 1 0.33920750 0.66079250 0.66079250 1.0
Sb Sb11 1 0.66079250 0.33920750 0.66079250 1.0
Sb Sb12 1 0.33920750 0.33920750 0.33920750 1.0
Sb Sb13 1 0.33920750 0.33920750 0.66079250 1.0
Sb Sb14 1 0.00000000 0.50000000 0.25000000 1.0
Sb Sb15 1 0.00000000 0.75000000 0.50000000 1.0
Sb Sb16 1 0.50000000 0.75000000 0.00000000 1.0
Sb Sb17 1 0.75000000 0.00000000 0.50000000 1.0
Sb Sb18 1 0.75000000 0.50000000 0.00000000 1.0
Sb Sb19 1 0.50000000 0.00000000 0.25000000 1.0
Sb Sb20 1 0.66079250 0.66079250 0.33920750 1.0
Sb Sb21 1 0.66079250 0.66079250 0.66079250 1.0
Sb Sb22 1 0.66079250 0.33920750 0.33920750 1.0
Sb Sb23 1 0.33920750 0.66079250 0.33920750 1.0
Sb Sb24 1 0.83920750 0.16079250 0.16079250 1.0
Sb Sb25 1 0.16079250 0.83920750 0.16079250 1.0
Sb Sb26 1 0.83920750 0.83920750 0.83920750 1.0
Sb Sb27 1 0.83920750 0.83920750 0.16079250 1.0
Mo Mo28 1 0.00000000 0.00000000 0.65780000 1.0
Mo Mo29 1 0.00000000 0.34220000 0.00000000 1.0
Mo Mo30 1 0.00000000 0.65780000 0.00000000 1.0
Mo Mo31 1 0.65780000 0.00000000 0.00000000 1.0
Mo Mo32 1 0.34220000 0.00000000 0.00000000 1.0
Mo Mo33 1 0.00000000 0.00000000 0.34220000 1.0
Mo Mo34 1 0.50000000 0.50000000 0.15780000 1.0
Mo Mo35 1 0.50000000 0.84220000 0.50000000 1.0
Mo Mo36 1 0.50000000 0.15780000 0.50000000 1.0
Mo Mo37 1 0.15780000 0.50000000 0.50000000 1.0
Mo Mo38 1 0.84220000 0.50000000 0.50000000 1.0
Mo Mo39 1 0.50000000 0.50000000 0.84220000 1.0
| [
[
0.9863960477532889,
5.125464212145269,
-1.3949746684879556
],
[
-6.721751831791732e-16,
3.4169761414301787,
4.184924004999999
],
[
3.94558419101316,
3.416976141430179,
-1.3949746689518228
],
[
-0.9863960477532909,
5.1254642121452685,
1.3949746684879547
... | [
[
7.891168382026321,
0,
-2.7899493379036437
],
[
-3.945584191013161,
6.833952282860359,
-2.7899493360481786
],
[
0,
0,
8.36984801
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.148013 | 0 | 0 | 229 | 229 | [
"Sb",
"Mo"
] |
mp-1220752 | mp-1220752 | Nb10(SiB)3 | # generated using pymatgen
data_Nb10(SiB)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41136996
_cell_length_b 7.39172316
_cell_length_c 6.36416327
_cell_angle_alpha 64.69724508
_cell_angle_beta 64.37785052
_cell_angle_gamma 50.92490440
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(SiB)3
_chemical_formula_sum 'Nb10 Si3 B3'
_cell_volume 238.00189442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52671000 0.19006100 0.46393700 1
Nb Nb1 1 0.18070800 0.53606300 0.80993900 1
Nb Nb2 1 0.03048100 0.69325000 0.30675000 1
Nb Nb3 1 0.69952600 0.01677600 0.98322400 1
Nb Nb4 1 0.46393700 0.81929200 0.52671000 1
Nb Nb5 1 0.80993900 0.47329000 0.18070800 1
Nb Nb6 1 0.98322400 0.30047400 0.69952600 1
Nb Nb7 1 0.30675000 0.96951900 0.03048100 1
Nb Nb8 1 0.49861900 0.50138100 0.00608400 1
Nb Nb9 1 0.00608400 0.99391600 0.49861900 1
Si Si10 1 0.61967500 0.38032500 0.61967500 1
Si Si11 1 0.24656800 0.25343200 0.24656800 1
Si Si12 1 0.74656800 0.75343200 0.74656800 1
B B13 1 0.88674000 0.11326000 0.11675900 1
B B14 1 0.11675900 0.88324100 0.88674000 1
B B15 1 0.37771600 0.62228400 0.37771600 1
| # generated using pymatgen
data_Nb10(SiB)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96791400
_cell_length_b 9.03254200
_cell_length_c 11.75273601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(SiB)3
_chemical_formula_sum 'Nb40 Si12 B12'
_cell_volume 952.00757852
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32699900 0.99532350 0.14161450 1.0
Nb Nb1 1 0.67300100 0.99532350 0.14161450 1.0
Nb Nb2 1 0.50000000 0.66861550 0.13813450 1.0
Nb Nb3 1 0.50000000 0.34137500 0.14184900 1.0
Nb Nb4 1 0.17300100 0.99532350 0.35838550 1.0
Nb Nb5 1 0.82699900 0.99532350 0.35838550 1.0
Nb Nb6 1 0.00000000 0.34137500 0.35815100 1.0
Nb Nb7 1 0.00000000 0.66861550 0.36186550 1.0
Nb Nb8 1 0.25373250 0.75235150 0.00000000 1.0
Nb Nb9 1 0.74626750 0.75235150 0.00000000 1.0
Nb Nb10 1 0.32699900 0.49532350 0.64161450 1.0
Nb Nb11 1 0.67300100 0.49532350 0.64161450 1.0
Nb Nb12 1 0.50000000 0.16861550 0.63813450 1.0
Nb Nb13 1 0.50000000 0.84137500 0.64184900 1.0
Nb Nb14 1 0.17300100 0.49532350 0.85838550 1.0
Nb Nb15 1 0.82699900 0.49532350 0.85838550 1.0
Nb Nb16 1 0.00000000 0.84137500 0.85815100 1.0
Nb Nb17 1 0.00000000 0.16861550 0.86186550 1.0
Nb Nb18 1 0.25373250 0.25235150 0.50000000 1.0
Nb Nb19 1 0.74626750 0.25235150 0.50000000 1.0
Nb Nb20 1 0.82699900 0.49532350 0.14161450 1.0
Nb Nb21 1 0.17300100 0.49532350 0.14161450 1.0
Nb Nb22 1 0.00000000 0.16861550 0.13813450 1.0
Nb Nb23 1 0.00000000 0.84137500 0.14184900 1.0
Nb Nb24 1 0.67300100 0.49532350 0.35838550 1.0
Nb Nb25 1 0.32699900 0.49532350 0.35838550 1.0
Nb Nb26 1 0.50000000 0.84137500 0.35815100 1.0
Nb Nb27 1 0.50000000 0.16861550 0.36186550 1.0
Nb Nb28 1 0.75373250 0.25235150 0.00000000 1.0
Nb Nb29 1 0.24626750 0.25235150 0.00000000 1.0
Nb Nb30 1 0.82699900 0.99532350 0.64161450 1.0
Nb Nb31 1 0.17300100 0.99532350 0.64161450 1.0
Nb Nb32 1 0.00000000 0.66861550 0.63813450 1.0
Nb Nb33 1 0.00000000 0.34137500 0.64184900 1.0
Nb Nb34 1 0.67300100 0.99532350 0.85838550 1.0
Nb Nb35 1 0.32699900 0.99532350 0.85838550 1.0
Nb Nb36 1 0.50000000 0.34137500 0.85815100 1.0
Nb Nb37 1 0.50000000 0.66861550 0.86186550 1.0
Nb Nb38 1 0.75373250 0.75235150 0.50000000 1.0
Nb Nb39 1 0.24626750 0.75235150 0.50000000 1.0
Si Si40 1 0.50000000 0.11967500 0.00000000 1.0
Si Si41 1 0.25000000 0.74656800 0.25000000 1.0
Si Si42 1 0.25000000 0.24656800 0.25000000 1.0
Si Si43 1 0.50000000 0.61967500 0.50000000 1.0
Si Si44 1 0.25000000 0.24656800 0.75000000 1.0
Si Si45 1 0.25000000 0.74656800 0.75000000 1.0
Si Si46 1 0.00000000 0.61967500 0.00000000 1.0
Si Si47 1 0.75000000 0.24656800 0.25000000 1.0
Si Si48 1 0.75000000 0.74656800 0.25000000 1.0
Si Si49 1 0.00000000 0.11967500 0.50000000 1.0
Si Si50 1 0.75000000 0.74656800 0.75000000 1.0
Si Si51 1 0.75000000 0.24656800 0.75000000 1.0
B B52 1 0.11500950 0.00174950 0.00000000 1.0
B B53 1 0.88499050 0.00174950 0.00000000 1.0
B B54 1 0.50000000 0.87771600 0.00000000 1.0
B B55 1 0.11500950 0.50174950 0.50000000 1.0
B B56 1 0.88499050 0.50174950 0.50000000 1.0
B B57 1 0.50000000 0.37771600 0.50000000 1.0
B B58 1 0.61500950 0.50174950 0.00000000 1.0
B B59 1 0.38499050 0.50174950 0.00000000 1.0
B B60 1 0.00000000 0.37771600 0.00000000 1.0
B B61 1 0.61500950 0.00174950 0.50000000 1.0
B B62 1 0.38499050 0.00174950 0.50000000 1.0
B B63 1 0.00000000 0.87771600 0.50000000 1.0
| [
[
2.3140451905995403,
2.999929340215248,
2.4073751187695196
],
[
0.7857102572665275,
1.0636241828491249,
4.289661890609786
],
[
-0.7511329037930465,
3.8795832114960755,
3.3810333363121328
],
[
4.002370886642391,
0.09388227617173861,
3.3463274914674908
],... | [
[
5.753598178651589,
0,
-2.7200518656335464
],
[
-1.3364707246686278,
5.596225332125606,
-2.720051867409233
],
[
0,
0,
7.39172316
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
5,
5,
5
] | [
1,
1,
1
] | -0.634089 | 0 | 0.011222 | 42 | 42 | [
"B",
"Nb",
"Si"
] |
mp-753047 | mp-753047 | LiCoNiO4 | # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79307696
_cell_length_b 5.79307696
_cell_length_c 5.79307696
_cell_angle_alpha 121.80433035
_cell_angle_beta 120.60699543
_cell_angle_gamma 87.92735842
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoNiO4
_chemical_formula_sum 'Li2 Co2 Ni2 O8'
_cell_volume 134.85125473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.22687900 0.20495000 0.47807100 1
O O7 1 0.21781900 0.25145400 0.96636500 1
O O8 1 0.77312100 0.25119200 0.97807100 1
O O9 1 0.78509000 0.25145400 0.53363500 1
O O10 1 0.21491000 0.74854600 0.46636500 1
O O11 1 0.22687900 0.74880800 0.02192900 1
O O12 1 0.78218100 0.74854600 0.03363500 1
O O13 1 0.77312100 0.79505000 0.52192900 1
| # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63437400
_cell_length_b 5.73984600
_cell_length_c 8.33948201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoNiO4
_chemical_formula_sum 'Li4 Co4 Ni4 O16'
_cell_volume 269.70250993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.25000000 0.25000000 0.25000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.77192900 0.25000000 0.02312100 1.0
O O13 1 0.50000000 0.46636500 0.24854600 1.0
O O14 1 0.27192900 0.25000000 0.47687900 1.0
O O15 1 0.50000000 0.03363500 0.24854600 1.0
O O16 1 0.00000000 0.46636500 0.25145400 1.0
O O17 1 0.22807100 0.25000000 0.02312100 1.0
O O18 1 0.00000000 0.03363500 0.25145400 1.0
O O19 1 0.72807100 0.25000000 0.47687900 1.0
O O20 1 0.27192900 0.75000000 0.52312100 1.0
O O21 1 0.00000000 0.96636500 0.74854600 1.0
O O22 1 0.77192900 0.75000000 0.97687900 1.0
O O23 1 0.00000000 0.53363500 0.74854600 1.0
O O24 1 0.50000000 0.96636500 0.75145400 1.0
O O25 1 0.72807100 0.75000000 0.52312100 1.0
O O26 1 0.50000000 0.53363500 0.75145400 1.0
O O27 1 0.22807100 0.75000000 0.97687900 1.0
| [
[
1.670351500139179,
2.3640826648722366,
-2.791780732057012
],
[
2.46163152244633,
2.5458087239036986e-17,
4.423072270592028
],
[
2.4616315224463303,
0,
1.526533790592029
],
[
4.923263044892661,
2.5458087239036986e-17,
0.15652910118405883
],
[
0,
... | [
[
4.923263044892661,
0,
-2.7400093788159405
],
[
-1.5825600446143027,
4.728165329744473,
-2.8435520852980836
],
[
0,
0,
5.793076959999999
]
] | [
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.310963 | 0 | 0.062676 | 74 | 74 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1221491 | mp-1221491 | Mo2RuSe4 | # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73517100
_cell_length_b 6.75043061
_cell_length_c 6.76142451
_cell_angle_alpha 92.98532543
_cell_angle_beta 92.99855222
_cell_angle_gamma 93.72270245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2RuSe4
_chemical_formula_sum 'Mo4 Ru2 Se8'
_cell_volume 305.86650924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76781900 0.58631700 0.45178000 1
Mo Mo1 1 0.41537700 0.54776500 0.23389000 1
Mo Mo2 1 0.54553700 0.23553100 0.41059000 1
Mo Mo3 1 0.23461400 0.41361600 0.54491300 1
Ru Ru4 1 0.58526800 0.45252700 0.76667000 1
Ru Ru5 1 0.45358200 0.76940800 0.58869800 1
Se Se6 1 0.77656100 0.78084900 0.78411000 1
Se Se7 1 0.21075500 0.21269400 0.21394800 1
Se Se8 1 0.86938500 0.26671200 0.62918800 1
Se Se9 1 0.27602300 0.62489300 0.86955100 1
Se Se10 1 0.62512500 0.87486600 0.27607900 1
Se Se11 1 0.13132000 0.73532800 0.37095300 1
Se Se12 1 0.73720500 0.37174200 0.12234000 1
Se Se13 1 0.37142900 0.12775300 0.73729100 1
| # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73517100
_cell_length_b 6.75043061
_cell_length_c 6.76142451
_cell_angle_alpha 92.98532543
_cell_angle_beta 92.99855222
_cell_angle_gamma 93.72270245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2RuSe4
_chemical_formula_sum 'Mo4 Ru2 Se8'
_cell_volume 305.86650922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76781900 0.58631700 0.45178000 1.0
Mo Mo1 1 0.41537700 0.54776500 0.23389000 1.0
Mo Mo2 1 0.54553700 0.23553100 0.41059000 1.0
Mo Mo3 1 0.23461400 0.41361600 0.54491300 1.0
Ru Ru4 1 0.58526800 0.45252700 0.76667000 1.0
Ru Ru5 1 0.45358200 0.76940800 0.58869800 1.0
Se Se6 1 0.77656100 0.78084900 0.78411000 1.0
Se Se7 1 0.21075500 0.21269400 0.21394800 1.0
Se Se8 1 0.86938500 0.26671200 0.62918800 1.0
Se Se9 1 0.27602300 0.62489300 0.86955100 1.0
Se Se10 1 0.62512500 0.87486600 0.27607900 1.0
Se Se11 1 0.13132000 0.73532800 0.37095300 1.0
Se Se12 1 0.73720500 0.37174200 0.12234000 1.0
Se Se13 1 0.37142900 0.12775300 0.73729100 1.0
| [
[
4.896185212340029,
3.94341606842304,
2.578029337387804
],
[
2.5433081746534314,
3.684125315690568,
1.2425089844529467
],
[
3.561544463051635,
1.584120416108943,
2.5011646426452367
],
[
1.3888525816500195,
2.7818739360394877,
3.456316156370741
],
[
... | [
[
6.725949587019429,
0,
-0.35232166001282156
],
[
-0.45730666792134916,
6.725740629084677,
-0.35156368154191603
],
[
0,
0,
6.76142451
]
] | [
42,
42,
42,
42,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.801153 | 0.4451 | 0.045637 | 1 | 1 | [
"Mo",
"Ru",
"Se"
] |
mp-1215298 | mp-1215298 | ZrTaFe4 | # generated using pymatgen
data_ZrTaFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91258771
_cell_length_b 4.91621200
_cell_length_c 7.98884800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00047225
_cell_angle_gamma 59.97559224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaFe4
_chemical_formula_sum 'Zr2 Ta2 Fe8'
_cell_volume 167.05090900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66660100 0.66669900 0.06624100 1
Zr Zr1 1 0.33339900 0.33330100 0.93375900 1
Ta Ta2 1 0.33341200 0.33329400 0.55694500 1
Ta Ta3 1 0.66658800 0.66670600 0.44305500 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.83198600 0.33591000 0.74256300 1
Fe Fe7 1 0.33593800 0.83203100 0.74243800 1
Fe Fe8 1 0.83198600 0.83210400 0.74256300 1
Fe Fe9 1 0.16801400 0.66409000 0.25743700 1
Fe Fe10 1 0.66406200 0.16796900 0.25756200 1
Fe Fe11 1 0.16801400 0.16789600 0.25743700 1
| # generated using pymatgen
data_ZrTaFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91258771
_cell_length_b 4.91258771
_cell_length_c 7.98884800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaFe4
_chemical_formula_sum 'Zr2 Ta2 Fe8'
_cell_volume 166.96883797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06624100 1.0
Zr Zr1 1 0.66666667 0.33333333 0.93375900 1.0
Ta Ta2 1 0.66666667 0.33333333 0.55694500 1.0
Ta Ta3 1 0.33333333 0.66666667 0.44305500 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.16795500 0.33591000 0.74256300 1.0
Fe Fe7 1 0.16795500 0.83204500 0.74256300 1.0
Fe Fe8 1 0.66409000 0.83204500 0.74256300 1.0
Fe Fe9 1 0.83204500 0.66409000 0.25743700 1.0
Fe Fe10 1 0.83204500 0.16795500 0.25743700 1.0
Fe Fe11 1 0.33591000 0.16795500 0.25743700 1.0
| [
[
2.4550853128207444,
1.4188389842752003,
0.5291622862965839
],
[
4.910331684188468,
2.8379574798303033,
7.459604728830251
],
[
4.910460325708402,
2.8378453915505455,
4.449294958031866
],
[
2.4548923695868012,
1.4185041382749117,
3.5394720597538836
],
... | [
[
4.912587710366193,
0,
-0.000040491107124096
],
[
2.452668228096041,
4.256516952825602,
-0.00004049110712406559
],
[
0,
0,
7.988848
]
] | [
40,
40,
73,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.216336 | 0 | 0.021885 | 164 | 164 | [
"Fe",
"Ta",
"Zr"
] |
mp-972183 | mp-972183 | ZrGaPd2 | # generated using pymatgen
data_ZrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57645024
_cell_length_b 4.57645024
_cell_length_c 4.57645024
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaPd2
_chemical_formula_sum 'Zr1 Ga1 Pd2'
_cell_volume 67.77526692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ZrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47207800
_cell_length_b 6.47207800
_cell_length_c 6.47207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaPd2
_chemical_formula_sum 'Zr4 Ga4 Pd8'
_cell_volume 271.10106729
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
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
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.6422147779969274,
1.8683279868729363,
4.576450240000001
],
[
1.3211073889984637,
0.9341639934364682,
2.2882251199999994
],
[
3.963322166995391,
2.8024919803094037,
6.864675360000001
]
] | [
[
3.9633221669953906,
0,
2.2882251200000003
],
[
1.3211073889984637,
3.736655973745871,
2.2882251200000003
],
[
0,
0,
4.57645024
]
] | [
40,
31,
46,
46
] | [
1,
1,
1
] | -0.722245 | 0 | 0.014161 | 225 | 225 | [
"Zr",
"Ga",
"Pd"
] |
mp-1184227 | mp-1184227 | ErMg2Sc | # generated using pymatgen
data_ErMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20879321
_cell_length_b 5.20879321
_cell_length_c 5.20879321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg2Sc
_chemical_formula_sum 'Er1 Mg2 Sc1'
_cell_volume 99.93010657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ErMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36634600
_cell_length_b 7.36634600
_cell_length_c 7.36634600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg2Sc
_chemical_formula_sum 'Er4 Mg8 Sc4'
_cell_volume 399.72042649
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.0072981619465944,
2.126480923362278,
5.20879321
],
[
4.510947242919892,
3.1897213850434163,
7.813189814999999
],
[
1.5036490809732976,
1.063240461681139,
2.6043966050000003
],
[
0,
0,
0
]
] | [
[
4.510947242919892,
0,
2.6043966050000003
],
[
1.5036490809732974,
4.2529618467245545,
2.6043966050000003
],
[
0,
0,
5.20879321
]
] | [
68,
12,
12,
21
] | [
1,
1,
1
] | -0.043986 | 0 | 0.009586 | 225 | 225 | [
"Er",
"Mg",
"Sc"
] |
mp-13939 | mp-13939 | Sr2ErReO6 | # generated using pymatgen
data_Sr2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88033252
_cell_length_b 5.88033252
_cell_length_c 5.88033252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErReO6
_chemical_formula_sum 'Sr2 Er1 Re1 O6'
_cell_volume 143.77741051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76273900 0.23726100 0.76273900 1
O O5 1 0.23726100 0.76273900 0.23726100 1
O O6 1 0.76273900 0.76273900 0.23726100 1
O O7 1 0.23726100 0.23726100 0.76273900 1
O O8 1 0.76273900 0.23726100 0.23726100 1
O O9 1 0.23726100 0.76273900 0.76273900 1
| # generated using pymatgen
data_Sr2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31604600
_cell_length_b 8.31604600
_cell_length_c 8.31604600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErReO6
_chemical_formula_sum 'Sr8 Er4 Re4 O24'
_cell_volume 575.10964227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er8 1 0.00000000 0.50000000 0.00000000 1.0
Er Er9 1 0.00000000 0.00000000 0.50000000 1.0
Er Er10 1 0.50000000 0.50000000 0.50000000 1.0
Er Er11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26273900 1.0
O O17 1 0.00000000 0.50000000 0.73726100 1.0
O O18 1 0.76273900 0.00000000 0.00000000 1.0
O O19 1 0.73726100 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.23726100 0.00000000 1.0
O O21 1 0.00000000 0.76273900 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76273900 1.0
O O23 1 0.00000000 0.00000000 0.23726100 1.0
O O24 1 0.76273900 0.50000000 0.50000000 1.0
O O25 1 0.73726100 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.73726100 0.50000000 1.0
O O27 1 0.00000000 0.26273900 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76273900 1.0
O O29 1 0.50000000 0.50000000 0.23726100 1.0
O O30 1 0.26273900 0.00000000 0.50000000 1.0
O O31 1 0.23726100 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.23726100 0.50000000 1.0
O O33 1 0.50000000 0.76273900 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26273900 1.0
O O35 1 0.50000000 0.00000000 0.73726100 1.0
O O36 1 0.26273900 0.50000000 0.00000000 1.0
O O37 1 0.23726100 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.73726100 0.00000000 1.0
O O39 1 0.50000000 0.26273900 0.00000000 1.0
| [
[
5.092517345019764,
3.600953547973589,
8.820498779999998
],
[
1.6975057816732564,
1.2003178493245281,
2.94016626
],
[
3.395011563346509,
2.4006356986490593,
5.880332519999998
],
[
0,
0,
0
],
[
4.287013506488608,
1.139154452994348,
4.335339... | [
[
5.092517345019765,
0,
2.940166259999999
],
[
1.697505781673254,
4.801271397298119,
2.940166259999999
],
[
0,
0,
5.880332519999999
]
] | [
38,
38,
68,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.033303 | 0 | 0.066422 | 225 | 225 | [
"Er",
"O",
"Re",
"Sr"
] |
mp-1186122 | mp-1186122 | NaCd2Rh | # generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76500592
_cell_length_b 4.76500592
_cell_length_c 4.76500592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Rh
_chemical_formula_sum 'Na1 Cd2 Rh1'
_cell_volume 76.50244871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73873600
_cell_length_b 6.73873600
_cell_length_c 6.73873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Rh
_chemical_formula_sum 'Na4 Cd8 Rh4'
_cell_volume 306.00979442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.7510774506021605,
1.9453055208901864,
4.76500592
],
[
1.3755387253010798,
0.9726527604450923,
2.3825029599999996
],
[
4.126616175903241,
2.9179582813352796,
7.14750888
],
[
0,
0,
0
]
] | [
[
4.126616175903241,
0,
2.3825029600000005
],
[
1.37553872530108,
3.8906110417803728,
2.38250296
],
[
0,
0,
4.76500592
]
] | [
11,
48,
48,
45
] | [
1,
1,
1
] | -0.05964 | 0 | 0 | 225 | 225 | [
"Cd",
"Na",
"Rh"
] |
mp-7064 | mp-7064 | Er2Si2O7 | # generated using pymatgen
data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65667342
_cell_length_b 5.65667342
_cell_length_c 4.77438423
_cell_angle_alpha 82.70917260
_cell_angle_beta 82.70917260
_cell_angle_gamma 105.37123241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er2 Si2 O7'
_cell_volume 144.04151611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30804000 0.69196000 0.00000000 1
Er Er1 1 0.69196000 0.30804000 0.00000000 1
Si Si2 1 0.21876800 0.21876800 0.58964700 1
Si Si3 1 0.78123200 0.78123200 0.41035300 1
O O4 1 0.91516100 0.61460800 0.21895400 1
O O5 1 0.38539200 0.08483900 0.78104600 1
O O6 1 0.08483900 0.38539200 0.78104600 1
O O7 1 0.61460800 0.91516100 0.21895400 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.61700600 0.61700600 0.71425000 1
O O10 1 0.38299400 0.38299400 0.28575000 1
| # generated using pymatgen
data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85801600
_cell_length_b 8.99774601
_cell_length_c 4.77438423
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.08429597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er4 Si4 O14'
_cell_volume 288.08303243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19196000 0.00000000 1.0
Er Er1 1 0.50000000 0.80804000 0.00000000 1.0
Er Er2 1 0.00000000 0.69196000 0.00000000 1.0
Er Er3 1 0.00000000 0.30804000 0.00000000 1.0
Si Si4 1 0.78123200 0.00000000 0.58964700 1.0
Si Si5 1 0.21876800 0.00000000 0.41035300 1.0
Si Si6 1 0.28123200 0.50000000 0.58964700 1.0
Si Si7 1 0.71876800 0.50000000 0.41035300 1.0
O O8 1 0.23511550 0.84972350 0.21895400 1.0
O O9 1 0.76488450 0.84972350 0.78104600 1.0
O O10 1 0.76488450 0.15027650 0.78104600 1.0
O O11 1 0.23511550 0.15027650 0.21895400 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.38299400 0.00000000 0.71425000 1.0
O O14 1 0.61700600 0.00000000 0.28575000 1.0
O O15 1 0.73511550 0.34972350 0.21895400 1.0
O O16 1 0.26488450 0.34972350 0.78104600 1.0
O O17 1 0.26488450 0.65027650 0.78104600 1.0
O O18 1 0.73511550 0.65027650 0.21895400 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.88299400 0.50000000 0.71425000 1.0
O O21 1 0.11700600 0.50000000 0.28575000 1.0
| [
[
-0.6335260879554713,
3.7206245142392023,
0.7049389606544241
],
[
-0.2820269612893857,
1.6563113118767614,
3.45230859709577
],
[
1.7430487419152954,
1.1763014968077372,
0.660841036902108
],
[
2.077180453376854,
4.200634329308227,
2.890509410770211
],
... | [
[
4.735782244537007,
0,
-0.6058971100778748
],
[
-0.9155530492448573,
5.376935826115964,
-1.4994258622498065
],
[
0,
0,
5.65667342
]
] | [
68,
68,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.700668 | 4.7986 | 0 | 12 | 12 | [
"Er",
"Si",
"O"
] |
mp-1208021 | mp-1208021 | TlSO4 | # generated using pymatgen
data_TlSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23854588
_cell_length_b 9.23854588
_cell_length_c 9.23854627
_cell_angle_alpha 31.59421867
_cell_angle_beta 31.59421867
_cell_angle_gamma 31.59421786
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSO4
_chemical_formula_sum 'Tl2 S2 O8'
_cell_volume 192.17028582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.25937600 0.25937600 0.25937600 1
S S3 1 0.74062400 0.74062400 0.74062400 1
O O4 1 0.73263400 0.43415800 0.99739500 1
O O5 1 0.43415800 0.99739500 0.73263400 1
O O6 1 0.26736600 0.00260500 0.56584200 1
O O7 1 0.99739500 0.73263400 0.43415800 1
O O8 1 0.56584200 0.26736600 0.00260500 1
O O9 1 0.00260500 0.56584200 0.26736600 1
O O10 1 0.20364400 0.20364400 0.20364400 1
O O11 1 0.79635600 0.79635600 0.79635600 1
| # generated using pymatgen
data_TlSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03005011
_cell_length_b 5.03005011
_cell_length_c 26.31068942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSO4
_chemical_formula_sum 'Tl6 S6 O24'
_cell_volume 576.51084792
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl2 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.33333333 0.66666667 0.92604267 1.0
S S7 1 0.00000000 0.00000000 0.74062400 1.0
S S8 1 0.00000000 0.00000000 0.25937600 1.0
S S9 1 0.66666667 0.33333333 0.07395733 1.0
S S10 1 0.66666667 0.33333333 0.59270933 1.0
S S11 1 0.33333333 0.66666667 0.40729067 1.0
O O12 1 0.01123833 0.72400067 0.72139567 1.0
O O13 1 0.71276233 0.98876167 0.72139567 1.0
O O14 1 0.32209500 0.37942900 0.94527100 1.0
O O15 1 0.27599933 0.28723767 0.72139567 1.0
O O16 1 0.62057100 0.94266600 0.94527100 1.0
O O17 1 0.05733400 0.67790500 0.94527100 1.0
O O18 1 0.33333333 0.66666667 0.87031067 1.0
O O19 1 0.00000000 0.00000000 0.79635600 1.0
O O20 1 0.67790500 0.05733400 0.05472900 1.0
O O21 1 0.37942900 0.32209500 0.05472900 1.0
O O22 1 0.98876167 0.71276233 0.27860433 1.0
O O23 1 0.94266600 0.62057100 0.05472900 1.0
O O24 1 0.28723767 0.27599933 0.27860433 1.0
O O25 1 0.72400067 0.01123833 0.27860433 1.0
O O26 1 0.00000000 0.00000000 0.20364400 1.0
O O27 1 0.66666667 0.33333333 0.12968933 1.0
O O28 1 0.34457167 0.39066733 0.38806233 1.0
O O29 1 0.04609567 0.65542833 0.38806233 1.0
O O30 1 0.65542833 0.04609567 0.61193767 1.0
O O31 1 0.60933267 0.95390433 0.38806233 1.0
O O32 1 0.95390433 0.60933267 0.61193767 1.0
O O33 1 0.39066733 0.34457167 0.61193767 1.0
O O34 1 0.66666667 0.33333333 0.53697733 1.0
O O35 1 0.33333333 0.66666667 0.46302267 1.0
| [
[
0,
0,
0
],
[
3.533203113882872,
2.148822859113106,
5.9886126274797045
],
[
1.8328561817329676,
1.114706155810642,
2.760122338420272
],
[
5.233550046032776,
3.18293956241557,
9.217102916539138
],
[
3.7324435841092027,
3.1486013731269433,
9... | [
[
4.840073828930049,
0,
1.369339492479704
],
[
2.2263323988356944,
4.297645718226212,
1.369339492479704
],
[
0,
0,
9.23854627
]
] | [
81,
81,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.74041 | 2.0355 | 0 | 155 | 155 | [
"O",
"S",
"Tl"
] |
mp-1222253 | mp-1222253 | LuZnCuAs2 | # generated using pymatgen
data_LuZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08826135
_cell_length_b 4.08826135
_cell_length_c 6.66013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998950
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnCuAs2
_chemical_formula_sum 'Lu1 Zn1 Cu1 As2'
_cell_volume 96.40305944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.98322500 1
Zn Zn1 1 0.00000000 0.00000000 0.37912400 1
Cu Cu2 1 0.66666700 0.33333300 0.63652800 1
As As3 1 0.66666700 0.33333300 0.24571000 1
As As4 1 0.00000000 0.00000000 0.75541300 1
| # generated using pymatgen
data_LuZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08826135
_cell_length_b 4.08826135
_cell_length_c 6.66013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnCuAs2
_chemical_formula_sum 'Lu1 Zn1 Cu1 As2'
_cell_volume 96.40304919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.98322500 1.0
Zn Zn1 1 0.00000000 0.00000000 0.37912400 1.0
Cu Cu2 1 0.66666667 0.33333333 0.63652800 1.0
As As3 1 0.66666667 0.33333333 0.24571000 1.0
As As4 1 0.00000000 0.00000000 0.75541300 1.0
| [
[
2.044130999418747,
1.1801793330355976,
0.11172371430000148
],
[
0,
0,
4.135116115632
],
[
7.074851819804959e-17,
2.3603586660711957,
2.4207714983040014
],
[
7.074851819804959e-17,
2.3603586660711957,
5.023670966280001
],
[
0,
0,
1.6289817... | [
[
4.088261998837494,
0,
1.158110368909495e-15
],
[
-2.0441309994187473,
3.540537999106793,
2.503338088177668e-16
],
[
0,
0,
6.660132
]
] | [
71,
30,
29,
33,
33
] | [
1,
1,
1
] | -0.626127 | 0.0419 | 0.026931 | 156 | 156 | [
"As",
"Cu",
"Lu",
"Zn"
] |
mp-1112887 | mp-1112887 | Cs2InSbCl6 | # generated using pymatgen
data_Cs2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02010411
_cell_length_b 8.02010411
_cell_length_c 8.02010411
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InSbCl6
_chemical_formula_sum 'Cs2 In1 Sb1 Cl6'
_cell_volume 364.77496089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76398800 0.23601200 0.23601200 1
Cl Cl5 1 0.23601200 0.23601200 0.76398800 1
Cl Cl6 1 0.23601200 0.76398800 0.76398800 1
Cl Cl7 1 0.23601200 0.76398800 0.23601200 1
Cl Cl8 1 0.76398800 0.23601200 0.76398800 1
Cl Cl9 1 0.76398800 0.76398800 0.23601200 1
| # generated using pymatgen
data_Cs2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34214000
_cell_length_b 11.34214000
_cell_length_c 11.34214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InSbCl6
_chemical_formula_sum 'Cs8 In4 Sb4 Cl24'
_cell_volume 1459.09984511
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23601200 0.00000000 1.0
Cl Cl17 1 0.73601200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76398800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73601200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26398800 1.0
Cl Cl21 1 0.76398800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73601200 0.50000000 1.0
Cl Cl23 1 0.73601200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26398800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23601200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76398800 1.0
Cl Cl27 1 0.76398800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23601200 0.50000000 1.0
Cl Cl29 1 0.23601200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76398800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23601200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76398800 1.0
Cl Cl33 1 0.26398800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73601200 0.00000000 1.0
Cl Cl35 1 0.23601200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26398800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73601200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26398800 1.0
Cl Cl39 1 0.26398800 0.50000000 0.00000000 1.0
| [
[
2.3152046334186624,
1.6370968961248524,
4.010052055000003
],
[
6.945613900255988,
4.911290688374553,
12.030156165000003
],
[
4.630409266837325,
3.274193792249701,
8.020104110000004
],
[
0,
0,
0
],
[
3.408036785303472,
5.00288953390653,
5.... | [
[
6.945613900255986,
0,
4.010052055000001
],
[
2.3152046334186624,
6.5483875844994035,
4.010052055000001
],
[
0,
0,
8.02010411
]
] | [
55,
55,
49,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.72165 | 1.384 | 0.06056 | 225 | 225 | [
"Cl",
"Cs",
"In",
"Sb"
] |
mp-1025281 | mp-1025281 | Ti2NiSe4 | # generated using pymatgen
data_Ti2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91517709
_cell_length_b 6.91517709
_cell_length_c 6.17075085
_cell_angle_alpha 63.74332311
_cell_angle_beta 63.74332311
_cell_angle_gamma 30.10878829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2NiSe4
_chemical_formula_sum 'Ti2 Ni1 Se4'
_cell_volume 131.57972840
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25227600 0.25227600 0.73943000 1
Ti Ti1 1 0.74772400 0.74772400 0.26057000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.37965300 0.37965300 0.95400800 1
Se Se4 1 0.62034700 0.62034700 0.04599200 1
Se Se5 1 0.11747900 0.11747900 0.54782300 1
Se Se6 1 0.88252100 0.88252100 0.45217700 1
| # generated using pymatgen
data_Ti2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.35569199
_cell_length_b 3.59224000
_cell_length_c 6.17075085
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.26559582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2NiSe4
_chemical_formula_sum 'Ti4 Ni2 Se8'
_cell_volume 263.15945653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25227600 0.00000000 0.26057000 1.0
Ti Ti1 1 0.24772400 0.50000000 0.73943000 1.0
Ti Ti2 1 0.75227600 0.50000000 0.26057000 1.0
Ti Ti3 1 0.74772400 0.00000000 0.73943000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.37965300 0.00000000 0.04599200 1.0
Se Se7 1 0.12034700 0.50000000 0.95400800 1.0
Se Se8 1 0.11747900 0.00000000 0.45217700 1.0
Se Se9 1 0.38252100 0.50000000 0.54782300 1.0
Se Se10 1 0.87965300 0.50000000 0.04599200 1.0
Se Se11 1 0.62034700 0.00000000 0.95400800 1.0
Se Se12 1 0.61747900 0.50000000 0.45217700 1.0
Se Se13 1 0.88252100 0.00000000 0.54782300 1.0
| [
[
2.0508912471354805,
4.055872634862568,
0.7098902269957102
],
[
0.6838094676695134,
1.429261366817872,
2.5423548080677936
],
[
0,
0,
0
],
[
1.4514719760656571,
5.232861718675152,
-1.5187078517155652
],
[
1.2832287387393366,
0.2522722830052874,... | [
[
3.46895316942653,
0,
-0.9330338207037436
],
[
-0.7342524546215363,
5.485134001680439,
-2.729898234232753
],
[
0,
0,
6.91517709
]
] | [
22,
22,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.201161 | 0 | 0.021421 | 12 | 12 | [
"Ti",
"Ni",
"Se"
] |
mp-30717 | mp-30717 | KHg2 | # generated using pymatgen
data_KHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80163616
_cell_length_b 6.80163616
_cell_length_c 6.80163616
_cell_angle_alpha 134.15035023
_cell_angle_beta 105.47886439
_cell_angle_gamma 92.09597526
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg2
_chemical_formula_sum 'K2 Hg4'
_cell_volume 206.01522002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70086200 0.95086200 0.75000000 1
K K1 1 0.29913800 0.04913800 0.25000000 1
Hg Hg2 1 0.28287400 0.33699000 0.94588300 1
Hg Hg3 1 0.71712600 0.66301000 0.05411700 1
Hg Hg4 1 0.89110700 0.33699000 0.55411700 1
Hg Hg5 1 0.10889300 0.66301000 0.44588300 1
| # generated using pymatgen
data_KHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29878800
_cell_length_b 8.23597600
_cell_length_c 9.44142801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg2
_chemical_formula_sum 'K4 Hg8'
_cell_volume 412.03044073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.45086200 1.0
K K1 1 0.50000000 0.75000000 0.54913800 1.0
K K2 1 0.00000000 0.75000000 0.95086200 1.0
K K3 1 0.00000000 0.25000000 0.04913800 1.0
Hg Hg4 1 0.00000000 0.94588350 0.33699050 1.0
Hg Hg5 1 0.00000000 0.05411650 0.66300950 1.0
Hg Hg6 1 0.50000000 0.05411650 0.83699050 1.0
Hg Hg7 1 0.50000000 0.94588350 0.16300950 1.0
Hg Hg8 1 0.50000000 0.44588350 0.83699050 1.0
Hg Hg9 1 0.50000000 0.55411650 0.16300950 1.0
Hg Hg10 1 0.00000000 0.55411650 0.33699050 1.0
Hg Hg11 1 0.00000000 0.44588350 0.66300950 1.0
| [
[
6.325753700968542,
4.959793941451412,
5.447834528364309
],
[
0.6634011867378972,
1.2466359135315972,
5.23304195374058
],
[
2.9286916740194457,
3.7790516936901692,
6.678466677564343
],
[
4.060463213686993,
2.42737816129284,
4.002409804540547
],
[
... | [
[
4.880272351879686,
0,
2.064000017908886
],
[
2.1088825358267527,
6.206429854983009,
1.8152403031775324
],
[
0,
0,
6.801636161018472
]
] | [
19,
19,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.280842 | 0 | 0 | 74 | 74 | [
"K",
"Hg"
] |
mp-1225086 | mp-1225086 | Er(MnAl)6 | # generated using pymatgen
data_Er(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60985682
_cell_length_b 6.60985682
_cell_length_c 6.60985682
_cell_angle_alpha 136.30108272
_cell_angle_beta 99.21312909
_cell_angle_gamma 96.71394265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnAl)6
_chemical_formula_sum 'Er1 Mn6 Al6'
_cell_volume 185.12297898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.23543800 0.50000000 0.73543800 1
Mn Mn6 1 0.76456200 0.50000000 0.26456200 1
Al Al7 1 0.34669600 0.34669600 0.00000000 1
Al Al8 1 0.65330400 0.65330400 0.00000000 1
Al Al9 1 0.66220800 0.00000000 0.66220800 1
Al Al10 1 0.33779200 0.00000000 0.33779200 1
Al Al11 1 0.80539800 0.30539800 0.50000000 1
Al Al12 1 0.19460200 0.69460200 0.50000000 1
| # generated using pymatgen
data_Er(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91997000
_cell_length_b 8.56680600
_cell_length_c 8.78433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnAl)6
_chemical_formula_sum 'Er2 Mn12 Al12'
_cell_volume 370.24595769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.73543800 0.50000000 1.0
Mn Mn7 1 0.00000000 0.26456200 0.50000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn12 1 0.50000000 0.23543800 0.00000000 1.0
Mn Mn13 1 0.50000000 0.76456200 0.00000000 1.0
Al Al14 1 0.00000000 0.00000000 0.34669600 1.0
Al Al15 1 0.00000000 0.00000000 0.65330400 1.0
Al Al16 1 0.50000000 0.16220800 0.50000000 1.0
Al Al17 1 0.50000000 0.83779200 0.50000000 1.0
Al Al18 1 0.50000000 0.00000000 0.80539800 1.0
Al Al19 1 0.50000000 0.00000000 0.19460200 1.0
Al Al20 1 0.50000000 0.50000000 0.84669600 1.0
Al Al21 1 0.50000000 0.50000000 0.15330400 1.0
Al Al22 1 0.00000000 0.66220800 0.00000000 1.0
Al Al23 1 0.00000000 0.33779200 0.00000000 1.0
Al Al24 1 0.00000000 0.50000000 0.30539800 1.0
Al Al25 1 0.00000000 0.50000000 0.69460200 1.0
| [
[
0,
0,
0
],
[
2.283271756203196,
2.1277768437718803e-16,
4.220459012640588
],
[
6.792573842975136,
6.133108922205761,
6.194276483991942
],
[
3.3962869214875675,
3.06655446110288,
1.4446740369574713
],
[
5.679558677690764,
3.0665544611028803,
... | [
[
4.566543512406392,
0,
1.8310612051271768
],
[
2.226030330568743,
6.133108922205761,
1.058286868787766
],
[
0,
0,
6.609856820154
]
] | [
68,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.248896 | 0 | 0.035648 | 71 | 71 | [
"Al",
"Er",
"Mn"
] |
mp-27994 | mp-27994 | HgBrO3 | # generated using pymatgen
data_HgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88205183
_cell_length_b 9.88205183
_cell_length_c 9.07243900
_cell_angle_alpha 74.30829818
_cell_angle_beta 74.30829818
_cell_angle_gamma 27.68122715
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBrO3
_chemical_formula_sum 'Hg4 Br4 O12'
_cell_volume 395.28899478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.03681100 0.09368600 0.51236600 1
Hg Hg1 1 0.90631400 0.96318900 0.98763400 1
Hg Hg2 1 0.96318900 0.90631400 0.48763400 1
Hg Hg3 1 0.09368600 0.03681100 0.01236600 1
Br Br4 1 0.60914700 0.73740700 0.16317200 1
Br Br5 1 0.26259300 0.39085300 0.33682800 1
Br Br6 1 0.39085300 0.26259300 0.83682800 1
Br Br7 1 0.73740700 0.60914700 0.66317200 1
O O8 1 0.66452800 0.51521800 0.19824000 1
O O9 1 0.48478200 0.33547200 0.30176000 1
O O10 1 0.33547200 0.48478200 0.80176000 1
O O11 1 0.51521800 0.66452800 0.69824000 1
O O12 1 0.45870200 0.89571500 0.32644000 1
O O13 1 0.10428500 0.54129800 0.17356000 1
O O14 1 0.54129800 0.10428500 0.67356000 1
O O15 1 0.89571500 0.45870200 0.82644000 1
O O16 1 0.01997800 0.32299800 0.54151400 1
O O17 1 0.67700200 0.98002200 0.95848600 1
O O18 1 0.98002200 0.67700200 0.45848600 1
O O19 1 0.32299800 0.01997800 0.04151400 1
| # generated using pymatgen
data_HgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.19025200
_cell_length_b 4.72800400
_cell_length_c 9.07243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.17360508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBrO3
_chemical_formula_sum 'Hg8 Br8 O24'
_cell_volume 790.57798889
_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
Hg Hg0 1 0.93475150 0.02843750 0.01236600 1.0
Hg Hg1 1 0.56524850 0.52843750 0.48763400 1.0
Hg Hg2 1 0.56524850 0.47156250 0.98763400 1.0
Hg Hg3 1 0.93475150 0.97156250 0.51236600 1.0
Hg Hg4 1 0.43475150 0.52843750 0.01236600 1.0
Hg Hg5 1 0.06524850 0.02843750 0.48763400 1.0
Hg Hg6 1 0.06524850 0.97156250 0.98763400 1.0
Hg Hg7 1 0.43475150 0.47156250 0.51236600 1.0
Br Br8 1 0.82672300 0.56413000 0.66317200 1.0
Br Br9 1 0.67327700 0.06413000 0.83682800 1.0
Br Br10 1 0.67327700 0.93587000 0.33682800 1.0
Br Br11 1 0.82672300 0.43587000 0.16317200 1.0
Br Br12 1 0.32672300 0.06413000 0.66317200 1.0
Br Br13 1 0.17327700 0.56413000 0.83682800 1.0
Br Br14 1 0.17327700 0.43587000 0.33682800 1.0
Br Br15 1 0.32672300 0.93587000 0.16317200 1.0
O O16 1 0.91012700 0.42534500 0.69824000 1.0
O O17 1 0.58987300 0.92534500 0.80176000 1.0
O O18 1 0.58987300 0.07465500 0.30176000 1.0
O O19 1 0.91012700 0.57465500 0.19824000 1.0
O O20 1 0.82279150 0.71850650 0.82644000 1.0
O O21 1 0.67720850 0.21850650 0.67356000 1.0
O O22 1 0.67720850 0.78149350 0.17356000 1.0
O O23 1 0.82279150 0.28149350 0.32644000 1.0
O O24 1 0.82851200 0.15151000 0.04151400 1.0
O O25 1 0.67148800 0.65151000 0.45848600 1.0
O O26 1 0.67148800 0.34849000 0.95848600 1.0
O O27 1 0.82851200 0.84849000 0.54151400 1.0
O O28 1 0.41012700 0.92534500 0.69824000 1.0
O O29 1 0.08987300 0.42534500 0.80176000 1.0
O O30 1 0.08987300 0.57465500 0.30176000 1.0
O O31 1 0.41012700 0.07465500 0.19824000 1.0
O O32 1 0.32279150 0.21850650 0.82644000 1.0
O O33 1 0.17720850 0.71850650 0.67356000 1.0
O O34 1 0.17720850 0.28149350 0.17356000 1.0
O O35 1 0.32279150 0.78149350 0.32644000 1.0
O O36 1 0.32851200 0.65151000 0.04151400 1.0
O O37 1 0.17148800 0.15151000 0.45848600 1.0
O O38 1 0.17148800 0.84849000 0.95848600 1.0
O O39 1 0.32851200 0.34849000 0.54151400 1.0
| [
[
3.850893064215296,
4.4644350443936505,
6.310181453210535
],
[
-0.42807620220118187,
8.605621451530116,
-1.1754547586977135
],
[
0.1352919394858604,
4.248935952888861,
-0.012912210499605385
],
[
4.414261205902338,
0.10774954575239558,
7.472724001408645
... | [
[
4.590726183681474,
0,
-1.131041518197844
],
[
-0.6045411799803179,
8.713370997282512,
-2.4537410690912256
],
[
0,
0,
9.88205183
]
] | [
80,
80,
80,
80,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.39627 | 3.2228 | 0 | 15 | 15 | [
"Br",
"Hg",
"O"
] |
mp-561400 | mp-561400 | NaZr2AgF11 | # generated using pymatgen
data_NaZr2AgF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095132
_cell_length_b 5.97303517
_cell_length_c 7.98243363
_cell_angle_alpha 111.71505673
_cell_angle_beta 95.91647668
_cell_angle_gamma 105.88261486
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2AgF11
_chemical_formula_sum 'Na1 Zr2 Ag1 F11'
_cell_volume 241.01458685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50617200 0.73723900 0.23023200 1
Zr Zr2 1 0.49382800 0.26276100 0.76976800 1
Ag Ag3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.25895300 0.84060400 0.11390800 1
F F5 1 0.34038500 0.34549000 0.01519200 1
F F6 1 0.65961500 0.65451000 0.98480800 1
F F7 1 0.77338800 0.48408500 0.68532500 1
F F8 1 0.79258300 0.05361100 0.27636800 1
F F9 1 0.20741700 0.94638900 0.72363200 1
F F10 1 0.74104700 0.15939600 0.88609200 1
F F11 1 0.22661200 0.51591500 0.31467500 1
F F12 1 0.74069400 0.60613000 0.34718600 1
F F13 1 0.25930600 0.39387000 0.65281400 1
F F14 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_NaZr2AgF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095132
_cell_length_b 5.97303517
_cell_length_c 8.00715546
_cell_angle_alpha 67.84499293
_cell_angle_beta 72.12713870
_cell_angle_gamma 74.11738514
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2AgF11
_chemical_formula_sum 'Na1 Zr2 Ag1 F11'
_cell_volume 241.01458651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50617200 0.49299300 0.76976800 1.0
Zr Zr2 1 0.49382800 0.50700700 0.23023200 1.0
Ag Ag3 1 0.00000000 1.00000000 0.50000000 1.0
F F4 1 0.25895300 0.27330400 0.88609200 1.0
F F5 1 0.34038500 0.66970200 0.98480800 1.0
F F6 1 0.65961500 0.33029800 0.01519200 1.0
F F7 1 0.77338800 0.20124000 0.31467500 1.0
F F8 1 0.79258300 0.22275700 0.72363200 1.0
F F9 1 0.20741700 0.77724300 0.27636800 1.0
F F10 1 0.74104700 0.72669600 0.11390800 1.0
F F11 1 0.22661200 0.79876000 0.68532500 1.0
F F12 1 0.74069400 0.74105600 0.65281400 1.0
F F13 1 0.25930600 0.25894400 0.34718600 1.0
F F14 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.5452672237496352,
3.8511341915706616,
-0.09465271447878933
],
[
2.3623311771042155,
1.3725913459696228,
5.268133002309971
],
[
-0.9361996174429064,
2.611862768770142,
2.886232453605526
],
[
-0.0771985586742607,
4.39108458175851... | [
[
5.779997635739663,
0,
-0.5989846193798707
],
[
-1.8723992348858127,
5.223725537540284,
-2.209968722788948
],
[
0,
0,
7.98243363
]
] | [
11,
40,
40,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.382873 | 0.0008 | 0 | 2 | 2 | [
"Ag",
"F",
"Na",
"Zr"
] |
mp-1206817 | mp-1206817 | TlVCl3 | # generated using pymatgen
data_TlVCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03931112
_cell_length_b 7.03931112
_cell_length_c 6.25804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999172
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlVCl3
_chemical_formula_sum 'Tl2 V2 Cl6'
_cell_volume 268.55283392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.33333300 0.66666700 0.75000000 1
Tl Tl1 1 0.66666700 0.33333300 0.25000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.15853500 0.31707100 0.25000000 1
Cl Cl5 1 0.84146500 0.68292900 0.75000000 1
Cl Cl6 1 0.68292900 0.84146500 0.25000000 1
Cl Cl7 1 0.31707100 0.15853500 0.75000000 1
Cl Cl8 1 0.15853500 0.84146500 0.25000000 1
Cl Cl9 1 0.84146500 0.15853500 0.75000000 1
| # generated using pymatgen
data_TlVCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03931112
_cell_length_b 7.03931112
_cell_length_c 6.25804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlVCl3
_chemical_formula_sum 'Tl2 V2 Cl6'
_cell_volume 268.55281159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl1 1 0.66666667 0.33333333 0.25000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.15853550 0.31707100 0.25000000 1.0
Cl Cl5 1 0.84146450 0.68292900 0.75000000 1.0
Cl Cl6 1 0.68292900 0.84146450 0.25000000 1.0
Cl Cl7 1 0.31707100 0.15853550 0.75000000 1.0
Cl Cl8 1 0.15853550 0.84146450 0.25000000 1.0
Cl Cl9 1 0.84146450 0.15853550 0.75000000 1.0
| [
[
1.5645115000000023,
4.064148509132754,
-5.873233346894215e-7
],
[
4.693534500000001,
2.0320742545663784,
3.519655266338332
],
[
0,
0,
0
],
[
3.129023,
0,
1.9159740007042242e-16
],
[
4.693534500000002,
5.129758087856088,
-1.845683479393123... | [
[
6.258046,
0,
3.8319480014084485e-16
],
[
2.333980765478443e-15,
6.09622276369913,
-3.5196564409850013
],
[
0,
0,
7.03931112
]
] | [
81,
81,
23,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.466654 | 0.277 | 0.000818 | 194 | 194 | [
"Cl",
"Tl",
"V"
] |
mp-1245535 | mp-1245535 | CdGeN2 | # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68636400
_cell_length_b 6.95430200
_cell_length_c 5.49228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeN2
_chemical_formula_sum 'Cd4 Ge4 N8'
_cell_volume 217.19084029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.58026200 0.87612200 0.99758600 1
Cd Cd1 1 0.41973800 0.12387800 0.49758600 1
Cd Cd2 1 0.91973800 0.37612200 0.49758600 1
Cd Cd3 1 0.08026200 0.62387800 0.99758600 1
Ge Ge4 1 0.56609600 0.37457100 0.00017300 1
Ge Ge5 1 0.43390400 0.62542900 0.50017300 1
Ge Ge6 1 0.93390400 0.87457100 0.50017300 1
Ge Ge7 1 0.06609600 0.12542900 0.00017300 1
N N8 1 0.54788300 0.40709300 0.34029700 1
N N9 1 0.45211700 0.59290700 0.84029600 1
N N10 1 0.95211700 0.90709300 0.84029600 1
N N11 1 0.04788300 0.09290700 0.34029700 1
N N12 1 0.61462100 0.84277300 0.41194400 1
N N13 1 0.38537900 0.15722700 0.91194400 1
N N14 1 0.88537900 0.34277300 0.91194400 1
N N15 1 0.11462100 0.65722700 0.41194400 1
| # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49228800
_cell_length_b 5.68636400
_cell_length_c 6.95430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeN2
_chemical_formula_sum 'Cd4 Ge4 N8'
_cell_volume 217.19084029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.99758600 0.58026200 0.87612200 1.0
Cd Cd1 1 0.49758600 0.41973800 0.12387800 1.0
Cd Cd2 1 0.49758600 0.91973800 0.37612200 1.0
Cd Cd3 1 0.99758600 0.08026200 0.62387800 1.0
Ge Ge4 1 0.00017300 0.56609600 0.37457100 1.0
Ge Ge5 1 0.50017300 0.43390400 0.62542900 1.0
Ge Ge6 1 0.50017300 0.93390400 0.87457100 1.0
Ge Ge7 1 0.00017300 0.06609600 0.12542900 1.0
N N8 1 0.34029700 0.54788300 0.40709300 1.0
N N9 1 0.84029700 0.45211700 0.59290700 1.0
N N10 1 0.84029700 0.95211700 0.90709300 1.0
N N11 1 0.34029700 0.04788300 0.09290700 1.0
N N12 1 0.41194400 0.61462100 0.84277300 1.0
N N13 1 0.91194400 0.38537900 0.15722700 1.0
N N14 1 0.91194400 0.88537900 0.34277300 1.0
N N15 1 0.41194400 0.11462100 0.65722700 1.0
| [
[
5.479029616768001,
3.299580947368,
6.092816976844
],
[
2.7328856167680002,
2.386783052632,
0.8614850231560004
],
[
2.732885616768,
5.229965052632,
2.615665976844001
],
[
5.479029616768001,
0.456398947368,
4.338636023156002
],
[
0.0009501658239998... | [
[
5.492288,
0,
3.3630564595977095e-16
],
[
-3.48189373569337e-16,
5.686364,
3.48189373569337e-16
],
[
0,
0,
6.954302
]
] | [
48,
48,
48,
48,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.141667 | 0.9591 | 0.002872 | 33 | 33 | [
"Cd",
"Ge",
"N"
] |
mp-1213768 | mp-1213768 | CeSi2Rh3 | # generated using pymatgen
data_CeSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64750182
_cell_length_b 6.64750182
_cell_length_c 6.64750182
_cell_angle_alpha 129.96371912
_cell_angle_beta 114.81888082
_cell_angle_gamma 86.44230446
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Rh3
_chemical_formula_sum 'Ce2 Si4 Rh6'
_cell_volume 195.04227142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.96246100 0.71246100 1
Ce Ce1 1 0.75000000 0.03753900 0.28753900 1
Si Si2 1 0.07856700 0.27228000 0.19371300 1
Si Si3 1 0.92143300 0.72772000 0.80628700 1
Si Si4 1 0.42143300 0.61514600 0.19371300 1
Si Si5 1 0.57856700 0.38485400 0.80628700 1
Rh Rh6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.50000000 0.00000000 1
Rh Rh8 1 0.28575200 0.00000000 0.28575200 1
Rh Rh9 1 0.71424800 0.00000000 0.71424800 1
Rh Rh10 1 0.21424800 0.50000000 0.71424800 1
Rh Rh11 1 0.78575200 0.50000000 0.28575200 1
| # generated using pymatgen
data_CeSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62252600
_cell_length_b 7.16111400
_cell_length_c 9.68828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Rh3
_chemical_formula_sum 'Ce4 Si8 Rh12'
_cell_volume 390.08454309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71246100 0.00000000 0.75000000 1.0
Ce Ce1 1 0.28753900 0.00000000 0.25000000 1.0
Ce Ce2 1 0.21246100 0.50000000 0.25000000 1.0
Ce Ce3 1 0.78753900 0.50000000 0.75000000 1.0
Si Si4 1 0.19371300 0.00000000 0.57856700 1.0
Si Si5 1 0.80628700 0.00000000 0.42143300 1.0
Si Si6 1 0.19371300 0.00000000 0.92143300 1.0
Si Si7 1 0.80628700 0.00000000 0.07856700 1.0
Si Si8 1 0.69371300 0.50000000 0.07856700 1.0
Si Si9 1 0.30628700 0.50000000 0.92143300 1.0
Si Si10 1 0.69371300 0.50000000 0.42143300 1.0
Si Si11 1 0.30628700 0.50000000 0.57856700 1.0
Rh Rh12 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh13 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.50000000 0.78575200 0.00000000 1.0
Rh Rh15 1 0.50000000 0.21424800 0.00000000 1.0
Rh Rh16 1 0.00000000 0.71424800 0.00000000 1.0
Rh Rh17 1 0.00000000 0.28575200 0.00000000 1.0
Rh Rh18 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh19 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh20 1 0.00000000 0.28575200 0.50000000 1.0
Rh Rh21 1 0.00000000 0.71424800 0.50000000 1.0
Rh Rh22 1 0.50000000 0.21424800 0.50000000 1.0
Rh Rh23 1 0.50000000 0.78575200 0.50000000 1.0
| [
[
4.08885235985294,
4.319052723889428,
8.356506789884206
],
[
2.806265360805585,
1.4396842412964754,
3.4590873173673273
],
[
6.167019494850711,
5.306290278042142,
10.800300946733246
],
[
0.7280982258078139,
0.45244668714376063,
1.015293160518287
],
[
... | [
[
5.0949865181890015,
0,
2.377795409766709
],
[
1.800131202469524,
5.7587369651859035,
2.7902968778609187
],
[
0,
0,
6.647501819623906
]
] | [
58,
58,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.015082 | 0 | 0 | 74 | 74 | [
"Ce",
"Rh",
"Si"
] |
mp-1186519 | mp-1186519 | PrEuAg2 | # generated using pymatgen
data_PrEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34941978
_cell_length_b 5.34941978
_cell_length_c 5.34941978
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEuAg2
_chemical_formula_sum 'Pr1 Eu1 Ag2'
_cell_volume 108.24430073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PrEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56522200
_cell_length_b 7.56522200
_cell_length_c 7.56522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEuAg2
_chemical_formula_sum 'Pr4 Eu4 Ag8'
_cell_volume 432.97720354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.088488949991308,
2.1838914801585743,
5.349419779999999
],
[
1.5442444749956545,
1.0919457400792871,
2.67470989
],
[
4.632733424986963,
3.2758372202378614,
8.02412967
]
] | [
[
4.632733424986964,
0,
2.67470989
],
[
1.5442444749956545,
4.3677829603171485,
2.6747098900000004
],
[
0,
0,
5.34941978
]
] | [
59,
63,
47,
47
] | [
1,
1,
1
] | -0.272524 | 0 | 0.001911 | 225 | 225 | [
"Ag",
"Eu",
"Pr"
] |
mp-779959 | mp-779959 | Li3Co2(NiO4)2 | # generated using pymatgen
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76960815
_cell_length_b 5.79986183
_cell_length_c 5.67934822
_cell_angle_alpha 59.97074194
_cell_angle_beta 60.77621130
_cell_angle_gamma 90.47526243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(NiO4)2
_chemical_formula_sum 'Li3 Co2 Ni2 O8'
_cell_volume 135.33136700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.23139000 0.77617300 0.01520200 1
O O8 1 0.21659000 0.22021900 0.02372500 1
O O9 1 0.24253700 0.77475000 0.48003100 1
O O10 1 0.21213100 0.22390900 0.53490900 1
O O11 1 0.78786900 0.77609100 0.46509100 1
O O12 1 0.75746300 0.22525000 0.51996900 1
O O13 1 0.78341000 0.77978100 0.97627500 1
O O14 1 0.76861000 0.22382700 0.98479800 1
| # generated using pymatgen
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67934822
_cell_length_b 5.73801610
_cell_length_c 5.76960815
_cell_angle_alpha 60.55324919
_cell_angle_beta 60.77621130
_cell_angle_gamma 61.05698379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(NiO4)2
_chemical_formula_sum 'Li3 Co2 Ni2 O8'
_cell_volume 135.33136693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.79137500 0.22382700 0.23139000 1.0
O O8 1 0.24394400 0.77978100 0.21659000 1.0
O O9 1 0.25478100 0.22525000 0.24253700 1.0
O O10 1 0.75881800 0.77609100 0.21213100 1.0
O O11 1 0.24118200 0.22390900 0.78786900 1.0
O O12 1 0.74521900 0.77475000 0.75746300 1.0
O O13 1 0.75605600 0.22021900 0.78341000 1.0
O O14 1 0.20862500 0.77617300 0.76861000 1.0
| [
[
3.280118085425707,
2.366186668595687,
2.796837355594171
],
[
0.8018792664040988,
2.366186668595687,
4.295249924958524
],
[
2.478238819021608,
0,
4.271195580635647
],
[
0,
0,
0
],
[
2.478238819021608,
0,
1.3863915056356466
],
[
0.8... | [
[
4.956477638043216,
0,
2.7727830112712932
],
[
1.6037585328081976,
4.732373337191374,
2.8208916999170484
],
[
0,
0,
5.76960815
]
] | [
3,
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.495814 | 0 | 0.020122 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-754612 | mp-754612 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13498600
_cell_length_b 4.74611800
_cell_length_c 4.76459776
_cell_angle_alpha 84.44426150
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 205.60219611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17521300 0.98140000 0.98963500 1
Mn Mn1 1 0.82478700 0.98140000 0.98963500 1
Mn Mn2 1 0.50000000 0.01434400 0.96847600 1
Mn Mn3 1 0.32514100 0.50937700 0.52311400 1
Mn Mn4 1 0.00000000 0.48817800 0.49503000 1
Mn Mn5 1 0.67485900 0.50937700 0.52311400 1
O O6 1 0.65664200 0.82515100 0.81755200 1
O O7 1 0.34335800 0.82515100 0.81755200 1
O O8 1 0.16607900 0.30006100 0.69944200 1
O O9 1 0.83392100 0.30006100 0.69944200 1
O O10 1 0.50000000 0.32101800 0.69662000 1
O O11 1 0.16808800 0.68981900 0.30929600 1
O O12 1 0.83191200 0.68981900 0.30929600 1
F F13 1 0.00000000 0.79366800 0.80149400 1
F F14 1 0.50000000 0.70992500 0.30511500 1
F F15 1 0.00000000 0.16305800 0.17142300 1
F F16 1 0.65028500 0.19909800 0.19188100 1
F F17 1 0.34971500 0.19909800 0.19188100 1
| # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74611800
_cell_length_b 9.13498600
_cell_length_c 4.76459776
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.55573850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 205.60219605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01860000 0.82478700 0.98963500 1.0
Mn Mn1 1 0.01860000 0.17521300 0.98963500 1.0
Mn Mn2 1 0.98565600 0.50000000 0.96847600 1.0
Mn Mn3 1 0.49062300 0.67485900 0.52311400 1.0
Mn Mn4 1 0.51182200 0.00000000 0.49503000 1.0
Mn Mn5 1 0.49062300 0.32514100 0.52311400 1.0
O O6 1 0.17484900 0.34335800 0.81755200 1.0
O O7 1 0.17484900 0.65664200 0.81755200 1.0
O O8 1 0.69993900 0.83392100 0.69944200 1.0
O O9 1 0.69993900 0.16607900 0.69944200 1.0
O O10 1 0.67898200 0.50000000 0.69662000 1.0
O O11 1 0.31018100 0.83191200 0.30929600 1.0
O O12 1 0.31018100 0.16808800 0.30929600 1.0
F F13 1 0.20633200 0.00000000 0.80149400 1.0
F F14 1 0.29007500 0.50000000 0.30511500 1.0
F F15 1 0.83694200 0.00000000 0.17142300 1.0
F F16 1 0.80090200 0.34971500 0.19188100 1.0
F F17 1 0.80090200 0.65028500 0.19188100 1.0
| [
[
-0.3682210375180263,
4.693062929698187,
7.534417697982
],
[
-0.36822103751802626,
4.693062929698187,
1.6005683020179997
],
[
4.231301074599669,
4.592722381385441,
4.567493000000001
],
[
2.0872526258487683,
2.480719579851296,
6.164827516974
],
[
2... | [
[
4.746118,
0,
2.906159108537819e-16
],
[
-0.4612799995129781,
4.742215998522877,
2.9174746980043246e-16
],
[
0,
0,
9.134986
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.238639 | 0.1848 | 0.051564 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-865600 | mp-865600 | Y2IrPd | # generated using pymatgen
data_Y2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91654173
_cell_length_b 4.91654173
_cell_length_c 4.91654173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2IrPd
_chemical_formula_sum 'Y2 Ir1 Pd1'
_cell_volume 84.03577163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Y2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95303999
_cell_length_b 6.95303999
_cell_length_c 6.95303999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2IrPd
_chemical_formula_sum 'Y8 Ir4 Pd4'
_cell_volume 336.14308572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.419283345648764,
1.0035848781333716,
2.4582708650000002
],
[
4.257850036946292,
3.010754634400114,
7.374812594999998
],
[
2.8385666912975274,
2.0071697562667423,
4.916541729999999
],
[
0,
0,
0
]
] | [
[
4.257850036946293,
0,
2.4582708649999994
],
[
1.419283345648763,
4.014339512533486,
2.458270864999999
],
[
0,
0,
4.91654173
]
] | [
39,
39,
77,
46
] | [
1,
1,
1
] | -0.887446 | 0 | 0 | 225 | 225 | [
"Y",
"Ir",
"Pd"
] |
mp-989542 | mp-989542 | Ba6Tl2NCl | # generated using pymatgen
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29325380
_cell_length_b 8.29325380
_cell_length_c 8.29325380
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Tl2NCl
_chemical_formula_sum 'Ba6 Tl2 N1 Cl1'
_cell_volume 403.32939163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26757000 0.73243000 0.73243000 1
Ba Ba1 1 0.26757000 0.73243000 0.26757000 1
Ba Ba2 1 0.73243000 0.26757000 0.73243000 1
Ba Ba3 1 0.73243000 0.73243000 0.26757000 1
Ba Ba4 1 0.26757000 0.26757000 0.73243000 1
Ba Ba5 1 0.73243000 0.26757000 0.26757000 1
Tl Tl6 1 0.25000000 0.25000000 0.25000000 1
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1
N N8 1 0.50000000 0.50000000 0.50000000 1
Cl Cl9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72843200
_cell_length_b 11.72843200
_cell_length_c 11.72843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Tl2NCl
_chemical_formula_sum 'Ba24 Tl8 N4 Cl4'
_cell_volume 1613.31756658
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73243000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.76757000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.23243000 1.0
Ba Ba3 1 0.73243000 0.00000000 0.00000000 1.0
Ba Ba4 1 0.76757000 0.50000000 0.00000000 1.0
Ba Ba5 1 0.00000000 0.26757000 0.00000000 1.0
Ba Ba6 1 0.00000000 0.23243000 0.50000000 1.0
Ba Ba7 1 0.00000000 0.00000000 0.26757000 1.0
Ba Ba8 1 0.00000000 0.00000000 0.73243000 1.0
Ba Ba9 1 0.73243000 0.50000000 0.50000000 1.0
Ba Ba10 1 0.76757000 0.00000000 0.50000000 1.0
Ba Ba11 1 0.00000000 0.76757000 0.50000000 1.0
Ba Ba12 1 0.50000000 0.73243000 0.50000000 1.0
Ba Ba13 1 0.50000000 0.50000000 0.26757000 1.0
Ba Ba14 1 0.50000000 0.50000000 0.73243000 1.0
Ba Ba15 1 0.23243000 0.00000000 0.50000000 1.0
Ba Ba16 1 0.26757000 0.50000000 0.50000000 1.0
Ba Ba17 1 0.50000000 0.26757000 0.50000000 1.0
Ba Ba18 1 0.50000000 0.23243000 0.00000000 1.0
Ba Ba19 1 0.50000000 0.00000000 0.76757000 1.0
Ba Ba20 1 0.50000000 0.00000000 0.23243000 1.0
Ba Ba21 1 0.23243000 0.50000000 0.00000000 1.0
Ba Ba22 1 0.26757000 0.00000000 0.00000000 1.0
Ba Ba23 1 0.50000000 0.76757000 0.00000000 1.0
Tl Tl24 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl25 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl26 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl27 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl28 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl29 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl30 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl31 1 0.25000000 0.75000000 0.25000000 1.0
N N32 1 0.00000000 0.50000000 0.00000000 1.0
N N33 1 0.00000000 0.00000000 0.50000000 1.0
N N34 1 0.50000000 0.50000000 0.50000000 1.0
N N35 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl37 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl39 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
5.901013259004848,
1.8118270760706925,
10.220854780734001
],
[
3.675211368770923,
4.959586296395178,
10.220854780734001
],
[
5.901013259004848,
1.8118270760706934,
6.365652819265999
],
[
7.013914204121809,
4.959586296395177,
8.2932538
],
[
2.5623... | [
[
7.18216847083183,
0,
4.146626900000001
],
[
2.3940561569439414,
6.77141337246587,
4.146626900000002
],
[
0,
0,
8.293253799999999
]
] | [
56,
56,
56,
56,
56,
56,
81,
81,
7,
17
] | [
1,
1,
1
] | -0.714433 | 0 | 0.02061 | 225 | 225 | [
"Ba",
"Tl",
"N",
"Cl"
] |
mp-1188414 | mp-1188414 | SrTcO3 | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62177400
_cell_length_b 5.65695400
_cell_length_c 7.95643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcO3
_chemical_formula_sum 'Sr4 Tc4 O12'
_cell_volume 253.03138070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49551400 0.00233700 0.75000000 1
Sr Sr1 1 0.99551400 0.49766300 0.75000000 1
Sr Sr2 1 0.50448600 0.99766300 0.25000000 1
Sr Sr3 1 0.00448600 0.50233700 0.25000000 1
Tc Tc4 1 0.50000000 0.50000000 0.50000000 1
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1
Tc Tc6 1 0.50000000 0.50000000 0.00000000 1
Tc Tc7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.00230600 0.95267000 0.75000000 1
O O9 1 0.50230600 0.54733000 0.75000000 1
O O10 1 0.99769400 0.04733000 0.25000000 1
O O11 1 0.49769400 0.45267000 0.25000000 1
O O12 1 0.74058000 0.23958900 0.52498700 1
O O13 1 0.24058000 0.26041100 0.97501300 1
O O14 1 0.25942000 0.76041100 0.02498700 1
O O15 1 0.75942000 0.73958900 0.47501300 1
O O16 1 0.25942000 0.76041100 0.47501300 1
O O17 1 0.75942000 0.73958900 0.02498700 1
O O18 1 0.74058000 0.23958900 0.97501300 1
O O19 1 0.24058000 0.26041100 0.52498700 1
| # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62177400
_cell_length_b 5.65695400
_cell_length_c 7.95643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcO3
_chemical_formula_sum 'Sr4 Tc4 O12'
_cell_volume 253.03138070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49551400 0.00233700 0.25000000 1.0
Sr Sr1 1 0.99551400 0.49766300 0.25000000 1.0
Sr Sr2 1 0.50448600 0.99766300 0.75000000 1.0
Sr Sr3 1 0.00448600 0.50233700 0.75000000 1.0
Tc Tc4 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc6 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00230600 0.95267000 0.25000000 1.0
O O9 1 0.50230600 0.54733000 0.25000000 1.0
O O10 1 0.99769400 0.04733000 0.75000000 1.0
O O11 1 0.49769400 0.45267000 0.75000000 1.0
O O12 1 0.74058000 0.23958900 0.47501300 1.0
O O13 1 0.24058000 0.26041100 0.02498700 1.0
O O14 1 0.25942000 0.76041100 0.97501300 1.0
O O15 1 0.75942000 0.73958900 0.52498700 1.0
O O16 1 0.25942000 0.76041100 0.52498700 1.0
O O17 1 0.75942000 0.73958900 0.97501300 1.0
O O18 1 0.74058000 0.23958900 0.02498700 1.0
O O19 1 0.24058000 0.26041100 0.47501300 1.0
| [
[
2.785667721836,
0.013220301498000001,
5.9673240000000005
],
[
5.596554721836,
2.815256698502,
5.9673240000000005
],
[
2.836106278164,
5.6437336985019995,
1.9891080000000005
],
[
0.02521927816399983,
2.8416973014980003,
1.9891080000000003
],
[
2.8... | [
[
5.621774,
0,
3.4423437673149065e-16
],
[
-3.463885304511908e-16,
5.656954,
3.463885304511908e-16
],
[
0,
0,
7.956432
]
] | [
38,
38,
38,
38,
43,
43,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.455559 | 0 | 0 | 62 | 62 | [
"O",
"Sr",
"Tc"
] |
mp-1183583 | mp-1183583 | CaYZn2 | # generated using pymatgen
data_CaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12291085
_cell_length_b 5.12291085
_cell_length_c 5.12291085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYZn2
_chemical_formula_sum 'Ca1 Y1 Zn2'
_cell_volume 95.06822742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_CaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24489000
_cell_length_b 7.24489000
_cell_length_c 7.24489000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYZn2
_chemical_formula_sum 'Ca4 Y4 Zn8'
_cell_volume 380.27291014
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.00000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9577139582819543,
2.0914195967112765,
5.12291085
],
[
1.4788569791409778,
1.045709798355639,
2.561455425
],
[
4.436570937422931,
3.1371293950669137,
7.6843662749999995
]
] | [
[
4.436570937422933,
0,
2.5614554249999997
],
[
1.4788569791409762,
4.18283919342255,
2.561455425
],
[
0,
0,
5.122910849999999
]
] | [
20,
39,
30,
30
] | [
1,
1,
1
] | -0.305255 | 0 | 0.001028 | 225 | 225 | [
"Ca",
"Y",
"Zn"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.