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-1095513 | mp-1095513 | SrCdAu | # generated using pymatgen
data_SrCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56985400
_cell_length_b 7.91869000
_cell_length_c 9.02089100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdAu
_chemical_formula_sum 'Sr4 Cd4 Au4'
_cell_volume 326.44130253
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03383000 0.31568000 1
Sr Sr1 1 0.25000000 0.53383000 0.18432000 1
Sr Sr2 1 0.75000000 0.96617000 0.68432000 1
Sr Sr3 1 0.75000000 0.46617000 0.81568000 1
Cd Cd4 1 0.25000000 0.14537900 0.93638100 1
Cd Cd5 1 0.25000000 0.64537900 0.56361900 1
Cd Cd6 1 0.75000000 0.85462100 0.06361900 1
Cd Cd7 1 0.75000000 0.35462100 0.43638100 1
Au Au8 1 0.25000000 0.26436100 0.62403800 1
Au Au9 1 0.25000000 0.76436100 0.87596200 1
Au Au10 1 0.75000000 0.73563900 0.37596200 1
Au Au11 1 0.75000000 0.23563900 0.12403800 1
| # generated using pymatgen
data_SrCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56985400
_cell_length_b 7.91869000
_cell_length_c 9.02089100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdAu
_chemical_formula_sum 'Sr4 Cd4 Au4'
_cell_volume 326.44130253
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03383000 0.68432000 1.0
Sr Sr1 1 0.25000000 0.53383000 0.81568000 1.0
Sr Sr2 1 0.75000000 0.96617000 0.31568000 1.0
Sr Sr3 1 0.75000000 0.46617000 0.18432000 1.0
Cd Cd4 1 0.25000000 0.14537900 0.06361900 1.0
Cd Cd5 1 0.25000000 0.64537900 0.43638100 1.0
Cd Cd6 1 0.75000000 0.85462100 0.93638100 1.0
Cd Cd7 1 0.75000000 0.35462100 0.56361900 1.0
Au Au8 1 0.25000000 0.26436100 0.37596200 1.0
Au Au9 1 0.25000000 0.76436100 0.12403800 1.0
Au Au10 1 0.75000000 0.73563900 0.62403800 1.0
Au Au11 1 0.75000000 0.23563900 0.87596200 1.0
| [
[
1.1424635,
0.2678892827,
2.8477148708800004
],
[
1.1424634999999999,
4.2272342827000005,
1.6627306291200006
],
[
3.4273905,
7.650800717299999,
6.173176129120002
],
[
3.4273905,
3.6914557172999998,
7.35816037088
],
[
1.1424635,
1.15121123351,
... | [
[
4.569854,
0,
2.7982285368353646e-16
],
[
-4.848799180970077e-16,
7.91869,
4.848799180970077e-16
],
[
0,
0,
9.020891
]
] | [
38,
38,
38,
38,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.603948 | 0 | 0 | 62 | 62 | [
"Au",
"Cd",
"Sr"
] |
mp-554375 | mp-554375 | DyMn4(CuO4)3 | # generated using pymatgen
data_DyMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41573097
_cell_length_b 6.41573097
_cell_length_c 6.41573097
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn4(CuO4)3
_chemical_formula_sum 'Dy1 Mn4 Cu3 O12'
_cell_volume 203.29024613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.69811500 0.83013300 0.52824800 1
O O9 1 0.69811500 0.16986700 0.86798200 1
O O10 1 0.16986700 0.86798200 0.69811500 1
O O11 1 0.13201800 0.30188500 0.83013300 1
O O12 1 0.16986700 0.47175200 0.30188500 1
O O13 1 0.83013300 0.52824800 0.69811500 1
O O14 1 0.52824800 0.69811500 0.83013300 1
O O15 1 0.30188500 0.16986700 0.47175200 1
O O16 1 0.47175200 0.30188500 0.16986700 1
O O17 1 0.83013300 0.13201800 0.30188500 1
O O18 1 0.30188500 0.83013300 0.13201800 1
O O19 1 0.86798200 0.69811500 0.16986700 1
| # generated using pymatgen
data_DyMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40824801
_cell_length_b 7.40824801
_cell_length_c 7.40824801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn4(CuO4)3
_chemical_formula_sum 'Dy2 Mn8 Cu6 O24'
_cell_volume 406.58049317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.19811500 0.50000000 0.33013300 1.0
O O17 1 0.69811500 0.00000000 0.16986700 1.0
O O18 1 0.00000000 0.16986700 0.69811500 1.0
O O19 1 0.33013300 0.80188500 0.50000000 1.0
O O20 1 0.00000000 0.16986700 0.30188500 1.0
O O21 1 0.50000000 0.33013300 0.19811500 1.0
O O22 1 0.33013300 0.19811500 0.50000000 1.0
O O23 1 0.30188500 0.00000000 0.16986700 1.0
O O24 1 0.16986700 0.30188500 0.00000000 1.0
O O25 1 0.50000000 0.33013300 0.80188500 1.0
O O26 1 0.80188500 0.50000000 0.33013300 1.0
O O27 1 0.16986700 0.69811500 0.00000000 1.0
O O28 1 0.69811500 0.00000000 0.83013300 1.0
O O29 1 0.19811500 0.50000000 0.66986700 1.0
O O30 1 0.50000000 0.66986700 0.19811500 1.0
O O31 1 0.83013300 0.30188500 0.00000000 1.0
O O32 1 0.50000000 0.66986700 0.80188500 1.0
O O33 1 0.00000000 0.83013300 0.69811500 1.0
O O34 1 0.83013300 0.69811500 0.00000000 1.0
O O35 1 0.80188500 0.50000000 0.66986700 1.0
O O36 1 0.66986700 0.80188500 0.50000000 1.0
O O37 1 0.00000000 0.83013300 0.30188500 1.0
O O38 1 0.30188500 0.00000000 0.83013300 1.0
O O39 1 0.66986700 0.19811500 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.7763568394002505e-15,
5.238422401011965,
3.207865485
],
[
3.0244045840236855,
5.238422401011965,
-1.0692884954740896
],
[
1.5122022920118428,
2.6192112005059824,
1.0692884947629553
],
[
-1.5122022920118434,
2.6192112005059824,... | [
[
6.048809168047373,
0,
-2.138576990948179
],
[
-3.0244045840236873,
5.238422401011965,
-2.138576989525911
],
[
0,
0,
6.41573097
]
] | [
66,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.845404 | 0 | 0.041997 | 204 | 204 | [
"Cu",
"Dy",
"Mn",
"O"
] |
mp-5850 | mp-5850 | ErSnPd2 | # generated using pymatgen
data_ErSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78219427
_cell_length_b 4.78219427
_cell_length_c 4.78219427
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPd2
_chemical_formula_sum 'Er1 Sn1 Pd2'
_cell_volume 77.33331861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76304399
_cell_length_b 6.76304399
_cell_length_c 6.76304399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPd2
_chemical_formula_sum 'Er4 Sn4 Pd8'
_cell_volume 309.33327367
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.761001149101586,
1.9523226353935814,
4.78219427
],
[
0,
0,
0
],
[
1.3805005745507926,
0.9761613176967898,
2.391097135
],
[
4.141501723652379,
2.928483953090372,
7.1732914050000005
]
] | [
[
4.141501723652379,
0,
2.3910971350000003
],
[
1.380500574550793,
3.904645270787163,
2.3910971350000003
],
[
0,
0,
4.78219427
]
] | [
68,
50,
46,
46
] | [
1,
1,
1
] | -0.8913 | 0 | 0 | 225 | 225 | [
"Er",
"Pd",
"Sn"
] |
mp-1217787 | mp-1217787 | SrSmMn2O6 | # generated using pymatgen
data_SrSmMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53953300
_cell_length_b 5.54036200
_cell_length_c 7.72537300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmMn2O6
_chemical_formula_sum 'Sr2 Sm2 Mn4 O12'
_cell_volume 237.09956281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50165100 0.26615400 0.50000000 1
Sr Sr1 1 0.00165100 0.73384600 0.00000000 1
Sm Sm2 1 0.98600200 0.78663600 0.50000000 1
Sm Sm3 1 0.48600200 0.21336400 0.00000000 1
Mn Mn4 1 0.99939200 0.25446800 0.75061800 1
Mn Mn5 1 0.49939200 0.74553200 0.25061800 1
Mn Mn6 1 0.99939200 0.25446800 0.24938200 1
Mn Mn7 1 0.49939200 0.74553200 0.74938200 1
O O8 1 0.05660100 0.22979600 0.50000000 1
O O9 1 0.41324100 0.74394000 0.50000000 1
O O10 1 0.91324100 0.25606000 0.00000000 1
O O11 1 0.55660100 0.77020400 0.00000000 1
O O12 1 0.23827200 0.98809200 0.78601000 1
O O13 1 0.28358800 0.46710700 0.20813300 1
O O14 1 0.78358800 0.53289300 0.29186700 1
O O15 1 0.73827200 0.01190800 0.71399000 1
O O16 1 0.78358800 0.53289300 0.70813300 1
O O17 1 0.73827200 0.01190800 0.28601000 1
O O18 1 0.23827200 0.98809200 0.21399000 1
O O19 1 0.28358800 0.46710700 0.79186700 1
| # generated using pymatgen
data_SrSmMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53953300
_cell_length_b 5.54036200
_cell_length_c 7.72537300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmMn2O6
_chemical_formula_sum 'Sr2 Sm2 Mn4 O12'
_cell_volume 237.09956281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50165100 0.26615400 0.50000000 1.0
Sr Sr1 1 0.00165100 0.73384600 0.00000000 1.0
Sm Sm2 1 0.98600200 0.78663600 0.50000000 1.0
Sm Sm3 1 0.48600200 0.21336400 0.00000000 1.0
Mn Mn4 1 0.99939200 0.25446800 0.24938200 1.0
Mn Mn5 1 0.49939200 0.74553200 0.74938200 1.0
Mn Mn6 1 0.99939200 0.25446800 0.75061800 1.0
Mn Mn7 1 0.49939200 0.74553200 0.25061800 1.0
O O8 1 0.05660100 0.22979600 0.50000000 1.0
O O9 1 0.41324100 0.74394000 0.50000000 1.0
O O10 1 0.91324100 0.25606000 0.00000000 1.0
O O11 1 0.55660100 0.77020400 0.00000000 1.0
O O12 1 0.23827200 0.98809200 0.21399000 1.0
O O13 1 0.28358800 0.46710700 0.79186700 1.0
O O14 1 0.78358800 0.53289300 0.70813300 1.0
O O15 1 0.73827200 0.01190800 0.28601000 1.0
O O16 1 0.78358800 0.53289300 0.29186700 1.0
O O17 1 0.73827200 0.01190800 0.71399000 1.0
O O18 1 0.23827200 0.98809200 0.78601000 1.0
O O19 1 0.28358800 0.46710700 0.20813300 1.0
| [
[
2.7789122689829995,
1.474589507748,
3.8626865000000006
],
[
0.00914576898299975,
4.065772492252,
2.4951678027042704e-16
],
[
5.461990617066,
4.358248202232,
3.8626865000000006
],
[
2.692224117066,
1.182113797768,
2.3723477631083443e-16
],
[
5.536... | [
[
5.539533,
0,
3.3919856786105674e-16
],
[
-3.392493294708814e-16,
5.540362,
3.392493294708814e-16
],
[
0,
0,
7.725373
]
] | [
38,
38,
62,
62,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739726 | 0 | 0.009306 | 31 | 31 | [
"Mn",
"O",
"Sm",
"Sr"
] |
mp-1568159 | mp-1568159 | Li3V4FeO12 | # generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91977806
_cell_length_b 6.89362500
_cell_length_c 5.88762091
_cell_angle_alpha 73.60166220
_cell_angle_beta 105.30096130
_cell_angle_gamma 98.50222867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4FeO12
_chemical_formula_sum 'Li3 V4 Fe1 O12'
_cell_volume 259.06067206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09845800 0.09166100 0.75945800 1
Li Li1 1 0.22270100 0.28353700 0.17654800 1
Li Li2 1 0.74251300 0.77389200 0.70005300 1
V V3 1 0.20259300 0.61654000 0.77203600 1
V V4 1 0.38993500 0.81446900 0.26230900 1
V V5 1 0.61556700 0.18979900 0.74247700 1
V V6 1 0.79885300 0.38139000 0.23491200 1
Fe Fe7 1 0.92447100 0.91286500 0.25627500 1
O O8 1 0.01979200 0.78895700 0.65340300 1
O O9 1 0.09621300 0.37508600 0.80615000 1
O O10 1 0.20010000 0.98701200 0.16569900 1
O O11 1 0.37231100 0.66009600 0.57967300 1
O O12 1 0.38539600 0.07548000 0.73087400 1
O O13 1 0.32848600 0.61482900 0.08010600 1
O O14 1 0.65699600 0.36190700 0.93651100 1
O O15 1 0.64655300 0.89141700 0.32546900 1
O O16 1 0.62938300 0.33054100 0.43634900 1
O O17 1 0.78642600 0.00993100 0.85265600 1
O O18 1 0.89784800 0.62181200 0.19412400 1
O O19 1 0.98540400 0.21878100 0.33491800 1
| # generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88762091
_cell_length_b 6.89362500
_cell_length_c 6.91977806
_cell_angle_alpha 81.49777133
_cell_angle_beta 74.69903870
_cell_angle_gamma 73.60166220
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4FeO12
_chemical_formula_sum 'Li3 V4 Fe1 O12'
_cell_volume 259.06067175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75945800 0.09166100 0.90154200 1.0
Li Li1 1 0.17654800 0.28353700 0.77729900 1.0
Li Li2 1 0.70005300 0.77389200 0.25748700 1.0
V V3 1 0.77203600 0.61654000 0.79740700 1.0
V V4 1 0.26230900 0.81446900 0.61006500 1.0
V V5 1 0.74247700 0.18979900 0.38443300 1.0
V V6 1 0.23491200 0.38139000 0.20114700 1.0
Fe Fe7 1 0.25627500 0.91286500 0.07552900 1.0
O O8 1 0.65340300 0.78895700 0.98020800 1.0
O O9 1 0.80615000 0.37508600 0.90378700 1.0
O O10 1 0.16569900 0.98701200 0.79990000 1.0
O O11 1 0.57967300 0.66009600 0.62768900 1.0
O O12 1 0.73087400 0.07548000 0.61460400 1.0
O O13 1 0.08010600 0.61482900 0.67151400 1.0
O O14 1 0.93651100 0.36190700 0.34300400 1.0
O O15 1 0.32546900 0.89141700 0.35344700 1.0
O O16 1 0.43634900 0.33054100 0.37061700 1.0
O O17 1 0.85265600 0.00993100 0.21357400 1.0
O O18 1 0.19412400 0.62181200 0.10215200 1.0
O O19 1 0.33491800 0.21878100 0.01459600 1.0
| [
[
4.472287112557721,
0.6042657538118621,
7.511846691032556
],
[
1.4956287348231372,
1.8691886302631864,
5.94201875829263
],
[
5.321223382584286,
5.101803741492778,
3.6581678776812865
],
[
5.456398814566239,
4.064476798803913,
7.34575858467086
],
[
... | [
[
5.678922359200819,
0,
1.5536797668883457
],
[
1.7388430792134748,
6.59239757161565,
1.0192078513495157
],
[
0,
0,
6.919778059999999
]
] | [
3,
3,
3,
23,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.32179 | 1.2533 | 0.050711 | 1 | 1 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1183553 | mp-1183553 | CaTbPd2 | # generated using pymatgen
data_CaTbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98323746
_cell_length_b 4.98323746
_cell_length_c 4.98323746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTbPd2
_chemical_formula_sum 'Ca1 Tb1 Pd2'
_cell_volume 87.50235665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_CaTbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04736200
_cell_length_b 7.04736200
_cell_length_c 7.04736200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTbPd2
_chemical_formula_sum 'Ca4 Tb4 Pd8'
_cell_volume 350.00942665
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb4 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.8770734889668264,
2.0343981740204824,
4.98323746
],
[
0,
0,
0
],
[
1.438536744483413,
1.0171990870102405,
2.49161873
],
[
4.31561023345024,
3.0515972610307243,
7.474856190000001
]
] | [
[
4.31561023345024,
0,
2.4916187300000003
],
[
1.4385367444834134,
4.068796348040966,
2.4916187300000003
],
[
0,
0,
4.98323746
]
] | [
20,
65,
46,
46
] | [
1,
1,
1
] | -0.783326 | 0 | 0.023652 | 225 | 225 | [
"Ca",
"Pd",
"Tb"
] |
mp-1184155 | mp-1184155 | ErHfIr2 | # generated using pymatgen
data_ErHfIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71899731
_cell_length_b 4.71899731
_cell_length_c 4.71899731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHfIr2
_chemical_formula_sum 'Er1 Hf1 Ir2'
_cell_volume 74.30776384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErHfIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67367000
_cell_length_b 6.67367000
_cell_length_c 6.67367000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHfIr2
_chemical_formula_sum 'Er4 Hf4 Ir8'
_cell_volume 297.23105490
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.724514367233621,
1.9265225845110672,
4.71899731
],
[
0,
0,
0
],
[
1.3622571836168114,
0.9632612922555336,
2.3594986550000008
],
[
4.08677155085043,
2.8897838767666015,
7.078495964999998
]
] | [
[
4.08677155085043,
0,
2.3594986549999994
],
[
1.362257183616809,
3.853045169022136,
2.359498655
],
[
0,
0,
4.718997309999999
]
] | [
68,
72,
77,
77
] | [
1,
1,
1
] | -0.883603 | 0 | 0.051185 | 225 | 225 | [
"Er",
"Hf",
"Ir"
] |
mp-1275837 | mp-1275837 | CaCo4(CuO4)3 | # generated using pymatgen
data_CaCo4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35780680
_cell_length_b 6.33358038
_cell_length_c 6.36296385
_cell_angle_alpha 70.47759718
_cell_angle_beta 109.41342142
_cell_angle_gamma 70.64136843
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCo4(CuO4)3
_chemical_formula_sum 'Ca1 Co4 Cu3 O12'
_cell_volume 197.52895468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999600 0.00000400 0.99999400 1
Co Co1 1 0.49999800 0.50000200 0.49999700 1
Co Co2 1 0.50000000 0.00000000 0.00000100 1
Co Co3 1 0.99999800 0.50000000 0.00000200 1
Co Co4 1 0.99999900 0.99999900 0.49999800 1
Cu Cu5 1 0.50000800 0.99999600 0.49999700 1
Cu Cu6 1 0.00000900 0.49999500 0.50001100 1
Cu Cu7 1 0.50000200 0.49999900 0.00000500 1
O O8 1 0.17040100 0.13818100 0.69334700 1
O O9 1 0.82960000 0.86181300 0.30665700 1
O O10 1 0.17362300 0.51653400 0.31447600 1
O O11 1 0.30942200 0.17426500 0.14048500 1
O O12 1 0.85992700 0.30972100 0.16797300 1
O O13 1 0.51516500 0.30575000 0.83457700 1
O O14 1 0.68542200 0.17591400 0.51939900 1
O O15 1 0.14007300 0.69027800 0.83202800 1
O O16 1 0.82637300 0.48346600 0.68552400 1
O O17 1 0.69057300 0.82574000 0.85950700 1
O O18 1 0.48483300 0.69425300 0.16542600 1
O O19 1 0.31457800 0.82408900 0.48059700 1
| # generated using pymatgen
data_CaCo4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37803606
_cell_length_b 10.37803606
_cell_length_c 6.36296385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCo4(CuO4)3
_chemical_formula_sum 'Ca3 Co12 Cu9 O36'
_cell_volume 593.49961071
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca1 1 0.33333333 0.66666667 0.66666667 1.0
Ca Ca2 1 0.00000000 1.00000000 0.00000000 1.0
Co Co3 1 0.83333333 0.66666667 0.16666667 1.0
Co Co4 1 0.16666667 0.83333333 0.83333333 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
Co Co6 1 0.33333333 0.66666667 0.16666667 1.0
Co Co7 1 0.50000000 0.00000000 0.50000000 1.0
Co Co8 1 0.83333333 0.16666667 0.16666667 1.0
Co Co9 1 0.66666667 0.83333333 0.83333333 1.0
Co Co10 1 1.00000000 0.00000000 0.50000000 1.0
Co Co11 1 0.16666667 0.33333333 0.83333333 1.0
Co Co12 1 0.50000000 0.50000000 0.50000000 1.0
Co Co13 1 0.33333333 0.16666667 0.16666667 1.0
Co Co14 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu15 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu16 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu17 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu18 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu19 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu20 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu21 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu22 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu23 1 0.16666667 0.33333333 0.33333333 1.0
O O24 1 0.48225300 0.65592400 0.34927500 1.0
O O25 1 0.18441367 0.67740933 0.98405833 1.0
O O26 1 0.73556233 0.78096767 0.09544767 1.0
O O27 1 0.55236567 0.62126133 0.76211433 1.0
O O28 1 0.82632900 0.48225300 0.65072500 1.0
O O29 1 0.71207200 0.59777100 0.42878100 1.0
O O30 1 0.67740933 0.49299567 0.01594167 1.0
O O31 1 0.84033767 0.85108033 0.68260833 1.0
O O32 1 0.93110433 0.55236567 0.23788567 1.0
O O33 1 0.11430100 0.71207200 0.57121900 1.0
O O34 1 0.95459467 0.73556233 0.90455233 1.0
O O35 1 0.98925733 0.84033767 0.31739167 1.0
O O36 1 0.14891967 0.98925733 0.68260833 1.0
O O37 1 0.85108033 0.01074267 0.31739167 1.0
O O38 1 0.40222900 0.11430100 0.42878100 1.0
O O39 1 0.21903233 0.95459467 0.09544767 1.0
O O40 1 0.49299567 0.81558633 0.98405833 1.0
O O41 1 0.37873867 0.93110433 0.76211433 1.0
O O42 1 0.34407600 0.82632900 0.34927500 1.0
O O43 1 0.50700433 0.18441367 0.01594167 1.0
O O44 1 0.59777100 0.88569900 0.57121900 1.0
O O45 1 0.78096767 0.04540533 0.90455233 1.0
O O46 1 0.62126133 0.06889567 0.23788567 1.0
O O47 1 0.65592400 0.17367100 0.65072500 1.0
O O48 1 0.81558633 0.32259067 0.01594167 1.0
O O49 1 0.51774700 0.34407600 0.65072500 1.0
O O50 1 0.06889567 0.44763433 0.76211433 1.0
O O51 1 0.88569900 0.28792800 0.42878100 1.0
O O52 1 0.15966233 0.14891967 0.31739167 1.0
O O53 1 0.04540533 0.26443767 0.09544767 1.0
O O54 1 0.01074267 0.15966233 0.68260833 1.0
O O55 1 0.17367100 0.51774700 0.34927500 1.0
O O56 1 0.26443767 0.21903233 0.90455233 1.0
O O57 1 0.44763433 0.37873867 0.23788567 1.0
O O58 1 0.28792800 0.40222900 0.57121900 1.0
O O59 1 0.32259067 0.50700433 0.98405833 1.0
| [
[
2.984162278440869,
5.200365928338446,
2.1331947855104496
],
[
1.4920811392204352,
2.6001829641692225,
1.0665973927552244
],
[
-1.4926471631410572,
2.6001933649426827,
-1.0566041318764017
],
[
-0.0005540849835395614,
5.200376329111905,
-3.1714674453194096... | [
[
5.969468541419844,
0,
-2.1165268160171706
],
[
-2.9852943262821143,
5.200386729885365,
-2.1132209896805034
],
[
0,
0,
6.36296385
]
] | [
20,
27,
27,
27,
27,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.320925 | 0 | 0.022322 | 148 | 148 | [
"Ca",
"Co",
"Cu",
"O"
] |
mp-570466 | mp-570466 | Li2Ca | # generated using pymatgen
data_Li2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15276493
_cell_length_b 6.15276493
_cell_length_c 10.09208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ca
_chemical_formula_sum 'Li8 Ca4'
_cell_volume 330.86583020
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16699700 0.33399300 0.75000000 1
Li Li1 1 0.16699700 0.83300300 0.75000000 1
Li Li2 1 0.33399300 0.16699700 0.25000000 1
Li Li3 1 0.83300300 0.66600700 0.25000000 1
Li Li4 1 0.66600700 0.83300300 0.75000000 1
Li Li5 1 0.00000000 0.00000000 0.00000000 1
Li Li6 1 0.83300300 0.16699700 0.25000000 1
Li Li7 1 0.00000000 0.00000000 0.50000000 1
Ca Ca8 1 0.33333300 0.66666700 0.43715800 1
Ca Ca9 1 0.66666700 0.33333300 0.56284200 1
Ca Ca10 1 0.66666700 0.33333300 0.93715800 1
Ca Ca11 1 0.33333300 0.66666700 0.06284200 1
| # generated using pymatgen
data_Li2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15276493
_cell_length_b 6.15276493
_cell_length_c 10.09208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ca
_chemical_formula_sum 'Li8 Ca4'
_cell_volume 330.86586362
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16699650 0.33399300 0.75000000 1.0
Li Li1 1 0.16699650 0.83300350 0.75000000 1.0
Li Li2 1 0.33399300 0.16699650 0.25000000 1.0
Li Li3 1 0.83300350 0.66600700 0.25000000 1.0
Li Li4 1 0.66600700 0.83300350 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.00000000 1.0
Li Li6 1 0.83300350 0.16699650 0.25000000 1.0
Li Li7 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca8 1 0.33333333 0.66666667 0.43715800 1.0
Ca Ca9 1 0.66666667 0.33333333 0.56284200 1.0
Ca Ca10 1 0.66666667 0.33333333 0.93715800 1.0
Ca Ca11 1 0.33333333 0.66666667 0.06284200 1.0
| [
[
4.61152738252444,
0.8898300033781111,
2.523020000000001
],
[
3.0763820004699363,
3.548780337432288,
2.5230200000000016
],
[
1.535145382054503,
4.438620997712402,
7.569060000000001
],
[
-1.5351453820545038,
4.438620997712402,
7.56906
],
[
1.541236... | [
[
6.152764000939874,
0,
1.7429361887686534e-15
],
[
-3.0763820004699376,
5.328451001090513,
3.7674819387152943e-16
],
[
0,
0,
10.09208
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
20,
20,
20,
20
] | [
1,
1,
1
] | -0.007739 | 0 | 0.003874 | 194 | 194 | [
"Li",
"Ca"
] |
mp-23717 | mp-23717 | Ca2MgP2(H2O5)2 | # generated using pymatgen
data_Ca2MgP2(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51251900
_cell_length_b 5.77383826
_cell_length_c 6.88634859
_cell_angle_alpha 107.64216018
_cell_angle_beta 97.09591799
_cell_angle_gamma 108.73521952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgP2(H2O5)2
_chemical_formula_sum 'Ca2 Mg1 P2 H4 O10'
_cell_volume 191.78955061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34822400 0.70063400 0.24048600 1
Ca Ca1 1 0.65177600 0.29936600 0.75951400 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.33664700 0.66386900 0.75651000 1
P P4 1 0.66335300 0.33613100 0.24349000 1
H H5 1 0.85384200 0.87610900 0.60233500 1
H H6 1 0.14615800 0.12389100 0.39766500 1
H H7 1 0.08040200 0.17135000 0.68370100 1
H H8 1 0.91959800 0.82865000 0.31629900 1
O O9 1 0.93157900 0.04984500 0.72260900 1
O O10 1 0.40345500 0.25737100 0.07355300 1
O O11 1 0.59654500 0.74262900 0.92644700 1
O O12 1 0.89092700 0.33343400 0.12746500 1
O O13 1 0.10907300 0.66656600 0.87253500 1
O O14 1 0.63285700 0.16075300 0.37505800 1
O O15 1 0.36714300 0.83924700 0.62494200 1
O O16 1 0.72223200 0.62727000 0.38384200 1
O O17 1 0.27776800 0.37273000 0.61615800 1
O O18 1 0.06842100 0.95015500 0.27739100 1
| # generated using pymatgen
data_Ca2MgP2(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51251900
_cell_length_b 5.77383826
_cell_length_c 6.88634859
_cell_angle_alpha 107.64216018
_cell_angle_beta 97.09591799
_cell_angle_gamma 108.73521952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgP2(H2O5)2
_chemical_formula_sum 'Ca2 Mg1 P2 H4 O10'
_cell_volume 191.78955070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34822400 0.70063400 0.24048600 1.0
Ca Ca1 1 0.65177600 0.29936600 0.75951400 1.0
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.33664700 0.66386900 0.75651000 1.0
P P4 1 0.66335300 0.33613100 0.24349000 1.0
H H5 1 0.85384200 0.87610900 0.60233500 1.0
H H6 1 0.14615800 0.12389100 0.39766500 1.0
H H7 1 0.08040200 0.17135000 0.68370100 1.0
H H8 1 0.91959800 0.82865000 0.31629900 1.0
O O9 1 0.93157900 0.04984500 0.72260900 1.0
O O10 1 0.40345500 0.25737100 0.07355300 1.0
O O11 1 0.59654500 0.74262900 0.92644700 1.0
O O12 1 0.89092700 0.33343400 0.12746500 1.0
O O13 1 0.10907300 0.66656600 0.87253500 1.0
O O14 1 0.63285700 0.16075300 0.37505800 1.0
O O15 1 0.36714300 0.83924700 0.62494200 1.0
O O16 1 0.72223200 0.62727000 0.38384200 1.0
O O17 1 0.27776800 0.37273000 0.61615800 1.0
O O18 1 0.06842100 0.95015500 0.27739100 1.0
| [
[
0.44289266210323824,
3.5671077328322927,
0.1929135204492834
],
[
2.940728593978769,
1.5241492327621442,
4.262585223897924
],
[
0,
0,
0
],
[
0.45627967226673255,
3.379927670492213,
3.818652694217096
],
[
2.927341583815274,
1.7113292951022236,
... | [
[
5.470297190858723,
0,
-0.6809657620204931
],
[
-2.086675934776716,
5.091256965594437,
-1.7498840836322993
],
[
0,
0,
6.88634859
]
] | [
20,
20,
12,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.623431 | 5.4075 | 0.001036 | 2 | 2 | [
"Ca",
"H",
"Mg",
"O",
"P"
] |
mp-8395 | mp-8395 | CaTiF5 | # generated using pymatgen
data_CaTiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67608590
_cell_length_b 5.67608590
_cell_length_c 7.76591910
_cell_angle_alpha 70.14364089
_cell_angle_beta 70.14364089
_cell_angle_gamma 72.16072337
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiF5
_chemical_formula_sum 'Ca2 Ti2 F10'
_cell_volume 216.11662041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54077500 0.45922500 0.75000000 1
Ca Ca1 1 0.45922500 0.54077500 0.25000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.24865800 0.20819400 0.88178200 1
F F5 1 0.79180600 0.75134200 0.61821800 1
F F6 1 0.75134200 0.79180600 0.11821800 1
F F7 1 0.20819400 0.24865800 0.38178200 1
F F8 1 0.90447400 0.09552600 0.75000000 1
F F9 1 0.09552600 0.90447400 0.25000000 1
F F10 1 0.68820300 0.28983900 0.46914400 1
F F11 1 0.71016100 0.31179700 0.03085600 1
F F12 1 0.31179700 0.71016100 0.53085600 1
F F13 1 0.28983900 0.68820300 0.96914400 1
| # generated using pymatgen
data_CaTiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17473200
_cell_length_b 6.68551400
_cell_length_c 7.76591910
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.85198599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiF5
_chemical_formula_sum 'Ca4 Ti4 F20'
_cell_volume 432.23324058
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45922500 0.75000000 1.0
Ca Ca1 1 0.00000000 0.54077500 0.25000000 1.0
Ca Ca2 1 0.50000000 0.95922500 0.75000000 1.0
Ca Ca3 1 0.50000000 0.04077500 0.25000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.27157400 0.47976800 0.88178200 1.0
F F9 1 0.72842600 0.47976800 0.61821800 1.0
F F10 1 0.72842600 0.52023200 0.11821800 1.0
F F11 1 0.27157400 0.52023200 0.38178200 1.0
F F12 1 0.00000000 0.09552600 0.75000000 1.0
F F13 1 0.00000000 0.90447400 0.25000000 1.0
F F14 1 0.01097900 0.30081800 0.46914400 1.0
F F15 1 0.98902100 0.30081800 0.03085600 1.0
F F16 1 0.98902100 0.69918200 0.53085600 1.0
F F17 1 0.01097900 0.69918200 0.96914400 1.0
F F18 1 0.77157400 0.97976800 0.88178200 1.0
F F19 1 0.22842600 0.97976800 0.61821800 1.0
F F20 1 0.22842600 0.02023200 0.11821800 1.0
F F21 1 0.77157400 0.02023200 0.38178200 1.0
F F22 1 0.50000000 0.59552600 0.75000000 1.0
F F23 1 0.50000000 0.40447400 0.25000000 1.0
F F24 1 0.51097900 0.80081800 0.46914400 1.0
F F25 1 0.48902100 0.80081800 0.03085600 1.0
F F26 1 0.48902100 0.19918200 0.53085600 1.0
F F27 1 0.51097900 0.19918200 0.96914400 1.0
| [
[
3.41626224198027,
2.393819022410003,
3.8694375902955906
],
[
3.074885397153805,
2.8189177023110004,
7.7523971402955905
],
[
0,
0,
0
],
[
0,
0,
3.88295955
],
[
5.093094020430528,
3.916548036225328,
3.8931956709215605
],
[
1.5674401... | [
[
5.33862620967412,
0,
1.9279578152955905
],
[
1.1525214294599546,
5.212736724721003,
1.9279578152955905
],
[
0,
0,
7.7659191
]
] | [
20,
20,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.896416 | 0.2353 | 0.01189 | 15 | 15 | [
"Ca",
"F",
"Ti"
] |
mp-866045 | mp-866045 | CeYMg2 | # generated using pymatgen
data_CeYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39887483
_cell_length_b 5.39887483
_cell_length_c 5.39887483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYMg2
_chemical_formula_sum 'Ce1 Y1 Mg2'
_cell_volume 111.27427600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CeYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63516201
_cell_length_b 7.63516201
_cell_length_c 7.63516201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYMg2
_chemical_formula_sum 'Ce4 Y4 Mg8'
_cell_volume 445.09710506
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.117041836421595,
2.204081419775879,
5.3988748300000005
],
[
0,
0,
0
],
[
4.675562754632392,
3.3061221296638186,
8.098312245
],
[
1.5585209182107973,
1.102040709887939,
2.6994374150000002
]
] | [
[
4.675562754632392,
0,
2.6994374150000002
],
[
1.5585209182107975,
4.408162839551758,
2.6994374150000002
],
[
0,
0,
5.39887483
]
] | [
58,
39,
12,
12
] | [
1,
1,
1
] | -0.02643 | 0 | 0.046627 | 225 | 225 | [
"Ce",
"Mg",
"Y"
] |
mp-1215657 | mp-1215657 | Zn9Ga3Mo2 | # generated using pymatgen
data_Zn9Ga3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49533550
_cell_length_b 5.49533550
_cell_length_c 8.82428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn9Ga3Mo2
_chemical_formula_sum 'Zn9 Ga3 Mo2'
_cell_volume 230.78028566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1
Zn Zn3 1 0.31971300 0.15985700 0.24474600 1
Zn Zn4 1 0.84014300 0.15985700 0.24474600 1
Zn Zn5 1 0.84014300 0.68028700 0.24474600 1
Zn Zn6 1 0.68028700 0.84014300 0.75525400 1
Zn Zn7 1 0.15985700 0.84014300 0.75525400 1
Zn Zn8 1 0.15985700 0.31971300 0.75525400 1
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1
Ga Ga11 1 0.50000000 0.00000000 0.50000000 1
Mo Mo12 1 0.66666700 0.33333300 0.74006400 1
Mo Mo13 1 0.33333300 0.66666700 0.25993600 1
| # generated using pymatgen
data_Zn9Ga3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49533550
_cell_length_b 5.49533550
_cell_length_c 8.82428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn9Ga3Mo2
_chemical_formula_sum 'Zn9 Ga3 Mo2'
_cell_volume 230.78027171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.31971300 0.15985650 0.24474600 1.0
Zn Zn4 1 0.84014350 0.15985650 0.24474600 1.0
Zn Zn5 1 0.84014350 0.68028700 0.24474600 1.0
Zn Zn6 1 0.68028700 0.84014350 0.75525400 1.0
Zn Zn7 1 0.15985650 0.84014350 0.75525400 1.0
Zn Zn8 1 0.15985650 0.31971300 0.75525400 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo12 1 0.66666667 0.33333333 0.74006400 1.0
Mo Mo13 1 0.33333333 0.66666667 0.25993600 1.0
| [
[
4.121502000647739,
2.379550000365785,
1.7249481191848116e-15
],
[
-1.3322676295501878e-15,
4.759100000731569,
8.824287000000002
],
[
1.3738340002159128,
2.379550000365784,
8.824287000000002
],
[
1.4299688574647347,
3.9983293110146225,
6.664578053898001
... | [
[
5.495336000863653,
0,
1.556701993426916e-15
],
[
-2.747668000431828,
4.759100000731569,
3.36492251515791e-16
],
[
0,
0,
8.824287
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
31,
31,
31,
42,
42
] | [
1,
1,
1
] | -0.117751 | 0 | 0 | 164 | 164 | [
"Ga",
"Mo",
"Zn"
] |
mp-1211950 | mp-1211950 | K2CrF6 | # generated using pymatgen
data_K2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89249476
_cell_length_b 5.89249476
_cell_length_c 5.89249476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CrF6
_chemical_formula_sum 'K2 Cr1 F6'
_cell_volume 144.67137736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77560000 0.22440000 0.22440000 1
F F4 1 0.22440000 0.77560000 0.77560000 1
F F5 1 0.22440000 0.77560000 0.22440000 1
F F6 1 0.77560000 0.22440000 0.77560000 1
F F7 1 0.22440000 0.22440000 0.77560000 1
F F8 1 0.77560000 0.77560000 0.22440000 1
| # generated using pymatgen
data_K2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33324601
_cell_length_b 8.33324601
_cell_length_c 8.33324601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CrF6
_chemical_formula_sum 'K8 Cr4 F24'
_cell_volume 578.68551066
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.22440000 0.00000000 1.0
F F13 1 0.00000000 0.77560000 0.00000000 1.0
F F14 1 0.00000000 0.50000000 0.72440000 1.0
F F15 1 0.00000000 0.50000000 0.27560000 1.0
F F16 1 0.72440000 0.50000000 0.00000000 1.0
F F17 1 0.77560000 0.00000000 0.00000000 1.0
F F18 1 0.00000000 0.72440000 0.50000000 1.0
F F19 1 0.00000000 0.27560000 0.50000000 1.0
F F20 1 0.00000000 0.00000000 0.22440000 1.0
F F21 1 0.00000000 0.00000000 0.77560000 1.0
F F22 1 0.72440000 0.00000000 0.50000000 1.0
F F23 1 0.77560000 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.22440000 0.50000000 1.0
F F25 1 0.50000000 0.77560000 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.22440000 1.0
F F27 1 0.50000000 0.50000000 0.77560000 1.0
F F28 1 0.22440000 0.50000000 0.50000000 1.0
F F29 1 0.27560000 0.00000000 0.50000000 1.0
F F30 1 0.50000000 0.72440000 0.00000000 1.0
F F31 1 0.50000000 0.27560000 0.00000000 1.0
F F32 1 0.50000000 0.00000000 0.72440000 1.0
F F33 1 0.50000000 0.00000000 0.27560000 1.0
F F34 1 0.22440000 0.00000000 0.00000000 1.0
F F35 1 0.27560000 0.50000000 0.00000000 1.0
| [
[
5.103050153826689,
3.6084013685059064,
8.83874214
],
[
1.7010167179422298,
1.2028004561686354,
2.946247380000001
],
[
0,
0,
0
],
[
2.464433020954702,
3.7315681352175742,
4.268523204144
],
[
4.339633850814216,
1.0796336894569674,
7.5164663... | [
[
5.103050153826689,
0,
2.9462473800000004
],
[
1.7010167179422298,
4.811201824674542,
2.9462473800000004
],
[
0,
0,
5.89249476
]
] | [
19,
19,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.887466 | 0 | 0 | 225 | 225 | [
"Cr",
"F",
"K"
] |
mp-1218986 | mp-1218986 | SmSbTe3 | # generated using pymatgen
data_SmSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40387421
_cell_length_b 4.40387421
_cell_length_c 10.83810396
_cell_angle_alpha 78.27782464
_cell_angle_beta 78.27782464
_cell_angle_gamma 59.99999687
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbTe3
_chemical_formula_sum 'Sm1 Sb1 Te3'
_cell_volume 176.95446120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60223500 0.60223500 0.19329500 1
Sb Sb1 1 0.39922300 0.39922300 0.80233000 1
Te Te2 1 0.21498000 0.21498000 0.35506000 1
Te Te3 1 0.78396000 0.78396000 0.64812000 1
Te Te4 1 0.99960200 0.99960200 0.00119400 1
| # generated using pymatgen
data_SmSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40387411
_cell_length_b 4.40387411
_cell_length_c 31.60693201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbTe3
_chemical_formula_sum 'Sm3 Sb3 Te9'
_cell_volume 530.86337572
_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 0.06443167 1.0
Sm Sm1 1 0.00000000 0.00000000 0.39776500 1.0
Sm Sm2 1 0.66666667 0.33333333 0.73109833 1.0
Sb Sb3 1 0.33333333 0.66666667 0.26744333 1.0
Sb Sb4 1 0.00000000 0.00000000 0.60077667 1.0
Sb Sb5 1 0.66666667 0.33333333 0.93411000 1.0
Te Te6 1 0.66666667 0.33333333 0.11835333 1.0
Te Te7 1 0.00000000 0.00000000 0.21604000 1.0
Te Te8 1 0.00000000 0.00000000 0.00039800 1.0
Te Te9 1 0.33333333 0.66666667 0.45168667 1.0
Te Te10 1 0.66666667 0.33333333 0.54937333 1.0
Te Te11 1 0.66666667 0.33333333 0.33373133 1.0
Te Te12 1 0.00000000 0.00000000 0.78502000 1.0
Te Te13 1 0.33333333 0.66666667 0.88270667 1.0
Te Te14 1 0.33333333 0.66666667 0.66706467 1.0
| [
[
2.5358386434856257,
1.5060978410747312,
9.454928226025729
],
[
3.830084428537864,
2.274782705032755,
3.2174208480143833
],
[
5.0046737443190965,
2.9724006063894133,
8.394670922742117
],
[
1.3773021269810928,
0.8180140977355591,
4.20030207927595
],
[
... | [
[
4.312028118804317,
0,
0.8947187044786861
],
[
2.0631900212673964,
3.786401118938898,
0.8947187044786861
],
[
0,
0,
10.83810396
]
] | [
62,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.995257 | 0.8488 | 0.058007 | 160 | 160 | [
"Sb",
"Sm",
"Te"
] |
mp-756544 | mp-756544 | LiLaO2 | # generated using pymatgen
data_LiLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21958900
_cell_length_b 6.73839700
_cell_length_c 6.98770086
_cell_angle_alpha 58.50300677
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaO2
_chemical_formula_sum 'Li4 La4 O8'
_cell_volume 249.70793191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17001100 0.68130800 0.60278800 1
Li Li1 1 0.67001100 0.31869200 0.89721200 1
Li Li2 1 0.32998900 0.68130800 0.10278800 1
Li Li3 1 0.82998900 0.31869200 0.39721200 1
La La4 1 0.86119800 0.77890800 0.95907700 1
La La5 1 0.63880200 0.77890800 0.45907700 1
La La6 1 0.36119800 0.22109200 0.54092300 1
La La7 1 0.13880200 0.22109200 0.04092300 1
O O8 1 0.19586600 0.96679100 0.89045100 1
O O9 1 0.30413400 0.96679100 0.39045100 1
O O10 1 0.90027100 0.55491700 0.76289000 1
O O11 1 0.40027100 0.44508300 0.73711000 1
O O12 1 0.59972900 0.55491700 0.26289000 1
O O13 1 0.09972900 0.44508300 0.23711000 1
O O14 1 0.69586600 0.03320900 0.60954900 1
O O15 1 0.80413400 0.03320900 0.10954900 1
| # generated using pymatgen
data_LiLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71070326
_cell_length_b 6.21958900
_cell_length_c 6.98770086
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.10895171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaO2
_chemical_formula_sum 'Li4 La4 O8'
_cell_volume 249.70793200
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68130800 0.17001100 0.28409600 1.0
Li Li1 1 0.31869200 0.67001100 0.21590400 1.0
Li Li2 1 0.68130800 0.32998900 0.78409600 1.0
Li Li3 1 0.31869200 0.82998900 0.71590400 1.0
La La4 1 0.77890800 0.86119800 0.73798500 1.0
La La5 1 0.77890800 0.63880200 0.23798500 1.0
La La6 1 0.22109200 0.36119800 0.76201500 1.0
La La7 1 0.22109200 0.13880200 0.26201500 1.0
O O8 1 0.96679100 0.19586600 0.85724200 1.0
O O9 1 0.96679100 0.30413400 0.35724200 1.0
O O10 1 0.55491700 0.90027100 0.31780700 1.0
O O11 1 0.44508300 0.40027100 0.18219300 1.0
O O12 1 0.55491700 0.59972900 0.81780700 1.0
O O13 1 0.44508300 0.09972900 0.68219300 1.0
O O14 1 0.03320900 0.69586600 0.64275800 1.0
O O15 1 0.03320900 0.80413400 0.14275800 1.0
| [
[
5.162190454521,
3.5915230238793896,
0.05315567775113463
],
[
2.0523959545209993,
5.345755979383921,
-1.3154261760412458
],
[
4.167193045479,
0.6124300227916192,
4.966177177181172
],
[
1.0573985454789991,
2.3666629782961506,
3.5975953233887914
],
[
... | [
[
6.219589,
0,
3.8083998804310435e-16
],
[
-3.6483367081444217e-16,
5.958186002175543,
-3.0876459988600757
],
[
0,
0,
6.738397
]
] | [
3,
3,
3,
3,
57,
57,
57,
57,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.181069 | 3.5436 | 0.01337 | 14 | 14 | [
"La",
"Li",
"O"
] |
mp-1102658 | mp-1102658 | NbSiNi | # generated using pymatgen
data_NbSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69342700
_cell_length_b 6.24052000
_cell_length_c 7.07895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiNi
_chemical_formula_sum 'Nb4 Si4 Ni4'
_cell_volume 163.16213868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.48107300 0.32357200 1
Nb Nb1 1 0.75000000 0.98107300 0.17642800 1
Nb Nb2 1 0.25000000 0.51892700 0.67642800 1
Nb Nb3 1 0.25000000 0.01892700 0.82357200 1
Si Si4 1 0.75000000 0.71939600 0.88296200 1
Si Si5 1 0.75000000 0.21939600 0.61703800 1
Si Si6 1 0.25000000 0.28060400 0.11703800 1
Si Si7 1 0.25000000 0.78060400 0.38296200 1
Ni Ni8 1 0.75000000 0.34538400 0.93257700 1
Ni Ni9 1 0.75000000 0.84538400 0.56742300 1
Ni Ni10 1 0.25000000 0.65461600 0.06742300 1
Ni Ni11 1 0.25000000 0.15461600 0.43257700 1
| # generated using pymatgen
data_NbSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69342700
_cell_length_b 6.24052000
_cell_length_c 7.07895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiNi
_chemical_formula_sum 'Nb4 Si4 Ni4'
_cell_volume 163.16213868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.48107300 0.67642800 1.0
Nb Nb1 1 0.75000000 0.98107300 0.82357200 1.0
Nb Nb2 1 0.25000000 0.51892700 0.32357200 1.0
Nb Nb3 1 0.25000000 0.01892700 0.17642800 1.0
Si Si4 1 0.75000000 0.71939600 0.11703800 1.0
Si Si5 1 0.75000000 0.21939600 0.38296200 1.0
Si Si6 1 0.25000000 0.28060400 0.88296200 1.0
Si Si7 1 0.25000000 0.78060400 0.61703800 1.0
Ni Ni8 1 0.75000000 0.34538400 0.06742300 1.0
Ni Ni9 1 0.75000000 0.84538400 0.43257700 1.0
Ni Ni10 1 0.25000000 0.65461600 0.93257700 1.0
Ni Ni11 1 0.25000000 0.15461600 0.56742300 1.0
| [
[
2.77007025,
3.0021456779599998,
2.2905513036880008
],
[
2.7700702499999994,
6.12240567796,
1.2489256963120006
],
[
0.9233567499999997,
3.2383743220400003,
4.7884026963120006
],
[
0.92335675,
0.11811432204,
5.8300283036880005
],
[
2.77007024999999... | [
[
3.693427,
0,
2.2615717767172055e-16
],
[
-3.8212164215075203e-16,
6.24052,
3.8212164215075203e-16
],
[
0,
0,
7.078954
]
] | [
41,
41,
41,
41,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.697794 | 0 | 0 | 62 | 62 | [
"Nb",
"Ni",
"Si"
] |
mp-760421 | mp-760421 | Zr6BI12 | # generated using pymatgen
data_Zr6BI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28257140
_cell_length_b 9.28257140
_cell_length_c 9.28257167
_cell_angle_alpha 107.04663693
_cell_angle_beta 107.04663693
_cell_angle_gamma 107.04663192
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6BI12
_chemical_formula_sum 'Zr6 B1 I12'
_cell_volume 665.26792602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97230500 0.72737200 0.91025900 1
Zr Zr1 1 0.27262800 0.08974100 0.02769500 1
Zr Zr2 1 0.08974100 0.02769500 0.27262800 1
Zr Zr3 1 0.91025900 0.97230500 0.72737200 1
Zr Zr4 1 0.72737200 0.91025900 0.97230500 1
Zr Zr5 1 0.02769500 0.27262800 0.08974100 1
B B6 1 0.00000000 0.00000000 0.00000000 1
I I7 1 0.92202900 0.30738500 0.77556800 1
I I8 1 0.69261500 0.22443200 0.07797100 1
I I9 1 0.44284900 0.14480300 0.36875100 1
I I10 1 0.85519700 0.63124900 0.55715100 1
I I11 1 0.22443200 0.07797100 0.69261500 1
I I12 1 0.63124900 0.55715100 0.85519700 1
I I13 1 0.36875100 0.44284900 0.14480300 1
I I14 1 0.77556800 0.92202900 0.30738500 1
I I15 1 0.14480300 0.36875100 0.44284900 1
I I16 1 0.55715100 0.85519700 0.63124900 1
I I17 1 0.30738500 0.77556800 0.92202900 1
I I18 1 0.07797100 0.69261500 0.22443200 1
| # generated using pymatgen
data_Zr6BI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.92821035
_cell_length_b 14.92821035
_cell_length_c 10.34121839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6BI12
_chemical_formula_sum 'Zr18 B3 I36'
_cell_volume 1995.80374751
_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
Zr Zr0 1 0.10232633 0.95971967 0.86997867 1.0
Zr Zr1 1 0.14260667 0.10232633 0.13002133 1.0
Zr Zr2 1 0.95971967 0.85739333 0.13002133 1.0
Zr Zr3 1 0.04028033 0.14260667 0.86997867 1.0
Zr Zr4 1 0.85739333 0.89767367 0.86997867 1.0
Zr Zr5 1 0.89767367 0.04028033 0.13002133 1.0
Zr Zr6 1 0.76899300 0.29305300 0.20331200 1.0
Zr Zr7 1 0.80927333 0.43565967 0.46335467 1.0
Zr Zr8 1 0.62638633 0.19072667 0.46335467 1.0
Zr Zr9 1 0.70694700 0.47594000 0.20331200 1.0
Zr Zr10 1 0.52406000 0.23100700 0.20331200 1.0
Zr Zr11 1 0.56434033 0.37361367 0.46335467 1.0
Zr Zr12 1 0.43565967 0.62638633 0.53664533 1.0
Zr Zr13 1 0.47594000 0.76899300 0.79668800 1.0
Zr Zr14 1 0.29305300 0.52406000 0.79668800 1.0
Zr Zr15 1 0.37361367 0.80927333 0.53664533 1.0
Zr Zr16 1 0.19072667 0.56434033 0.53664533 1.0
Zr Zr17 1 0.23100700 0.70694700 0.79668800 1.0
B B18 1 0.00000000 0.00000000 0.00000000 1.0
B B19 1 0.66666667 0.33333333 0.33333333 1.0
B B20 1 0.33333333 0.66666667 0.66666667 1.0
I I21 1 0.25370167 0.89275933 0.66832733 1.0
I I22 1 0.36094233 0.25370167 0.33167267 1.0
I I23 1 0.12404800 0.95005000 0.31880100 1.0
I I24 1 0.17399800 0.12404800 0.68119900 1.0
I I25 1 0.89275933 0.63905767 0.33167267 1.0
I I26 1 0.95005000 0.82600200 0.68119900 1.0
I I27 1 0.04995000 0.17399800 0.31880100 1.0
I I28 1 0.10724067 0.36094233 0.66832733 1.0
I I29 1 0.82600200 0.87595200 0.31880100 1.0
I I30 1 0.87595200 0.04995000 0.68119900 1.0
I I31 1 0.63905767 0.74629833 0.66832733 1.0
I I32 1 0.74629833 0.10724067 0.33167267 1.0
I I33 1 0.92036833 0.22609267 0.00166067 1.0
I I34 1 0.02760900 0.58703500 0.66500600 1.0
I I35 1 0.79071467 0.28338333 0.65213433 1.0
I I36 1 0.84066467 0.45738133 0.01453233 1.0
I I37 1 0.55942600 0.97239100 0.66500600 1.0
I I38 1 0.61671667 0.15933533 0.01453233 1.0
I I39 1 0.71661667 0.50733133 0.65213433 1.0
I I40 1 0.77390733 0.69427567 0.00166067 1.0
I I41 1 0.49266867 0.20928533 0.65213433 1.0
I I42 1 0.54261867 0.38328333 0.01453233 1.0
I I43 1 0.30572433 0.07963167 0.00166067 1.0
I I44 1 0.41296500 0.44057400 0.66500600 1.0
I I45 1 0.58703500 0.55942600 0.33499400 1.0
I I46 1 0.69427567 0.92036833 0.99833933 1.0
I I47 1 0.45738133 0.61671667 0.98546767 1.0
I I48 1 0.50733133 0.79071467 0.34786567 1.0
I I49 1 0.22609267 0.30572433 0.99833933 1.0
I I50 1 0.28338333 0.49266867 0.34786567 1.0
I I51 1 0.38328333 0.84066467 0.98546767 1.0
I I52 1 0.44057400 0.02760900 0.33499400 1.0
I I53 1 0.15933533 0.54261867 0.98546767 1.0
I I54 1 0.20928533 0.71661667 0.34786567 1.0
I I55 1 0.97239100 0.41296500 0.33499400 1.0
I I56 1 0.07963167 0.77390733 0.99833933 1.0
| [
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2.317572457872002,
0.22365224598920722,
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],
[
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[
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53,
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53,
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53,
53,
53
] | [
1,
1,
1
] | -1.20705 | 0 | 0 | 148 | 148 | [
"B",
"I",
"Zr"
] |
mp-3985 | mp-3985 | Tm(MnGe)2 | # generated using pymatgen
data_Tm(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07740744
_cell_length_b 6.07740744
_cell_length_c 6.07740744
_cell_angle_alpha 142.47784907
_cell_angle_beta 142.47784907
_cell_angle_gamma 54.10965411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnGe)2
_chemical_formula_sum 'Tm1 Mn2 Ge2'
_cell_volume 82.71357524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61763400 0.61763400 0.00000000 1
Ge Ge4 1 0.38236600 0.38236600 0.00000000 1
| # generated using pymatgen
data_Tm(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90926200
_cell_length_b 3.90926200
_cell_length_c 10.82473399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnGe)2
_chemical_formula_sum 'Tm2 Mn4 Ge4'
_cell_volume 165.42715022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88236600 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61763400 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38236600 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11763400 1.0
| [
[
0,
0,
0
],
[
2.6693989590996616,
0.9192089443883055,
1.7813970875548895
],
[
0.6050868820405465,
2.7576268331649167,
1.7813970873651563
],
[
2.0224337880067913,
2.270938788633307,
-0.12329115577047181
],
[
1.252052053133417,
1.405896988919915... | [
[
3.70155499762922,
0,
-1.2573066323502438
],
[
-0.4270691564890111,
3.6768357775532223,
-1.2573066327297098
],
[
0,
0,
6.077407439999999
]
] | [
69,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.468361 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Tm"
] |
mp-20610 | mp-20610 | LuGeRh | # generated using pymatgen
data_LuGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26872500
_cell_length_b 6.77226500
_cell_length_c 7.52504700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGeRh
_chemical_formula_sum 'Lu4 Ge4 Rh4'
_cell_volume 217.54110898
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.99444500 0.19699200 1
Lu Lu1 1 0.25000000 0.00555500 0.80300800 1
Lu Lu2 1 0.75000000 0.49444500 0.30300800 1
Lu Lu3 1 0.25000000 0.50555500 0.69699200 1
Ge Ge4 1 0.25000000 0.78395400 0.39106200 1
Ge Ge5 1 0.75000000 0.71604600 0.89106200 1
Ge Ge6 1 0.75000000 0.21604600 0.60893800 1
Ge Ge7 1 0.25000000 0.28395400 0.10893800 1
Rh Rh8 1 0.25000000 0.15770200 0.43597900 1
Rh Rh9 1 0.25000000 0.65770200 0.06402100 1
Rh Rh10 1 0.75000000 0.34229800 0.93597900 1
Rh Rh11 1 0.75000000 0.84229800 0.56402100 1
| # generated using pymatgen
data_LuGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26872500
_cell_length_b 6.77226500
_cell_length_c 7.52504700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGeRh
_chemical_formula_sum 'Lu4 Ge4 Rh4'
_cell_volume 217.54110898
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.99444500 0.80300800 1.0
Lu Lu1 1 0.25000000 0.00555500 0.19699200 1.0
Lu Lu2 1 0.75000000 0.49444500 0.69699200 1.0
Lu Lu3 1 0.25000000 0.50555500 0.30300800 1.0
Ge Ge4 1 0.25000000 0.78395400 0.60893800 1.0
Ge Ge5 1 0.75000000 0.71604600 0.10893800 1.0
Ge Ge6 1 0.75000000 0.21604600 0.39106200 1.0
Ge Ge7 1 0.25000000 0.28395400 0.89106200 1.0
Rh Rh8 1 0.25000000 0.15770200 0.56402100 1.0
Rh Rh9 1 0.25000000 0.65770200 0.93597900 1.0
Rh Rh10 1 0.75000000 0.34229800 0.06402100 1.0
Rh Rh11 1 0.75000000 0.84229800 0.43597900 1.0
| [
[
3.2015437499999995,
6.734645067925,
1.4823740586240006
],
[
1.06718125,
0.037619932075,
6.042672941376001
],
[
3.20154375,
3.3485125679250003,
2.2801494413760004
],
[
1.0671812499999997,
3.4237524320749997,
5.244897558623999
],
[
1.06718124999999... | [
[
4.268725,
0,
2.6138402038451426e-16
],
[
-4.146816327613825e-16,
6.772265,
4.146816327613825e-16
],
[
0,
0,
7.525047
]
] | [
71,
71,
71,
71,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.99273 | 0 | 0 | 62 | 62 | [
"Ge",
"Lu",
"Rh"
] |
mp-696114 | mp-696114 | CoCl2 | # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52832604
_cell_length_b 3.52832604
_cell_length_c 6.20524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co1 Cl2'
_cell_volume 66.90013317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.66666700 0.33333300 0.78476800 1
Cl Cl2 1 0.33333300 0.66666700 0.21523200 1
| # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52832604
_cell_length_b 3.52832604
_cell_length_c 6.20524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co1 Cl2'
_cell_volume 66.90013356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.66666667 0.33333333 0.78476800 1.0
Cl Cl2 1 0.33333333 0.66666667 0.21523200 1.0
| [
[
0,
0,
0
],
[
3.910397899824334e-17,
2.0370799975014577,
1.3355672918399997
],
[
1.7641629978677893,
1.0185399987507289,
4.86967770816
]
] | [
[
3.5283259957355773,
0,
9.994934086211226e-16
],
[
-1.7641629978677886,
3.0556199962521875,
2.160476595617128e-16
],
[
0,
0,
6.205245
]
] | [
27,
17,
17
] | [
1,
1,
1
] | -0.981797 | 0.0986 | 0 | 164 | 164 | [
"Co",
"Cl"
] |
mp-569823 | mp-569823 | YInAg2 | # generated using pymatgen
data_YInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96549049
_cell_length_b 4.96549049
_cell_length_c 4.96549049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInAg2
_chemical_formula_sum 'Y1 In1 Ag2'
_cell_volume 86.57080711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 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_YInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02226399
_cell_length_b 7.02226399
_cell_length_c 7.02226399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInAg2
_chemical_formula_sum 'Y4 In4 Ag8'
_cell_volume 346.28322767
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Y Y3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
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
| [
[
2.8668272710600267,
2.0271530038570695,
4.965490490000001
],
[
0,
0,
0
],
[
1.4334136355300133,
1.0135765019285348,
2.4827452450000007
],
[
4.30024090659004,
3.0407295057856043,
7.448235735000001
]
] | [
[
4.30024090659004,
0,
2.4827452450000007
],
[
1.4334136355300136,
4.054306007714139,
2.4827452450000003
],
[
0,
0,
4.96549049
]
] | [
39,
49,
47,
47
] | [
1,
1,
1
] | -0.378228 | 0 | 0 | 225 | 225 | [
"Ag",
"In",
"Y"
] |
mp-9306 | mp-9306 | Sr2ZnN2 | # generated using pymatgen
data_Sr2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00619451
_cell_length_b 7.00619451
_cell_length_c 7.00619451
_cell_angle_alpha 147.81233158
_cell_angle_beta 147.81233158
_cell_angle_gamma 46.16247976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnN2
_chemical_formula_sum 'Sr2 Zn1 N2'
_cell_volume 97.25064109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65885800 0.65885800 0.00000000 1
Sr Sr1 1 0.34114200 0.34114200 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.85663600 0.85663600 0.00000000 1
N N4 1 0.14336400 0.14336400 0.00000000 1
| # generated using pymatgen
data_Sr2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88439200
_cell_length_b 3.88439200
_cell_length_c 12.89069601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnN2
_chemical_formula_sum 'Sr4 Zn2 N4'
_cell_volume 194.50128257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.84114200 1.0
Sr Sr1 1 0.00000000 0.00000000 0.65885800 1.0
Sr Sr2 1 0.00000000 0.00000000 0.34114200 1.0
Sr Sr3 1 0.50000000 0.50000000 0.15885800 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.64336400 1.0
N N7 1 0.00000000 0.00000000 0.85663600 1.0
N N8 1 0.00000000 0.00000000 0.14336400 1.0
N N9 1 0.50000000 0.50000000 0.35663600 1.0
| [
[
2.254271281259488,
2.450428287414261,
0.8070671985271547
],
[
1.167211468072672,
1.2687771975525464,
4.045532915697115
],
[
0,
0,
0
],
[
2.9309652964569035,
3.186005309820026,
3.1524758817169825
],
[
0.4905174528752558,
0.5332001751467812,
... | [
[
3.732158761766943,
0,
-1.0767971981376356
],
[
-0.31067601243478277,
3.7192054849668077,
-1.0767971976380943
],
[
0,
0,
7.006194509999999
]
] | [
38,
38,
30,
7,
7
] | [
1,
1,
1
] | -0.708531 | 0.8524 | 0 | 139 | 139 | [
"Sr",
"Zn",
"N"
] |
mp-758389 | mp-758389 | LiNb(TeO4)3 | # generated using pymatgen
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53425500
_cell_length_b 5.00424000
_cell_length_c 5.29165318
_cell_angle_alpha 88.97898129
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNb(TeO4)3
_chemical_formula_sum 'Li1 Nb1 Te3 O12'
_cell_volume 225.95718584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80143000 0.50000000 0.50000000 1
Nb Nb1 1 0.89818000 0.00000000 0.00000000 1
Te Te2 1 0.57743800 0.50000000 0.00000000 1
Te Te3 1 0.39502100 0.50000000 0.50000000 1
Te Te4 1 0.08697700 0.00000000 0.50000000 1
O O5 1 0.74023000 0.26742500 0.87769200 1
O O6 1 0.41594800 0.29034400 0.81653100 1
O O7 1 0.06719800 0.19831600 0.80436400 1
O O8 1 0.56827900 0.70210700 0.67690700 1
O O9 1 0.92449700 0.78533300 0.67653200 1
O O10 1 0.24718300 0.75099800 0.63810700 1
O O11 1 0.24718300 0.24900200 0.36189300 1
O O12 1 0.92449700 0.21466700 0.32346800 1
O O13 1 0.56827900 0.29789300 0.32309300 1
O O14 1 0.06719800 0.80168400 0.19563600 1
O O15 1 0.41594800 0.70965600 0.18346900 1
O O16 1 0.74023000 0.73257500 0.12230800 1
| # generated using pymatgen
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00424000
_cell_length_b 8.53425500
_cell_length_c 5.29165318
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.02101871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNb(TeO4)3
_chemical_formula_sum 'Li1 Nb1 Te3 O12'
_cell_volume 225.95718587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19857000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.10182000 0.00000000 1.0
Te Te2 1 0.50000000 0.42256200 0.00000000 1.0
Te Te3 1 0.50000000 0.60497900 0.50000000 1.0
Te Te4 1 0.00000000 0.91302300 0.50000000 1.0
O O5 1 0.73257500 0.25977000 0.87769200 1.0
O O6 1 0.70965600 0.58405200 0.81653100 1.0
O O7 1 0.80168400 0.93280200 0.80436400 1.0
O O8 1 0.29789300 0.43172100 0.67690700 1.0
O O9 1 0.21466700 0.07550300 0.67653200 1.0
O O10 1 0.24900200 0.75281700 0.63810700 1.0
O O11 1 0.75099800 0.75281700 0.36189300 1.0
O O12 1 0.78533300 0.07550300 0.32346800 1.0
O O13 1 0.70210700 0.43172100 0.32309300 1.0
O O14 1 0.19831600 0.93280200 0.19563600 1.0
O O15 1 0.29034400 0.58405200 0.18346900 1.0
O O16 1 0.26742500 0.25977000 0.12230800 1.0
| [
[
2.4549734998545505,
2.6454065003086136,
1.6946470153500004
],
[
-8.394519100378511e-34,
4.7101938270277837e-32,
0.8689578441000011
],
[
2.407826999709101,
5.290813000617226,
3.6062518613100005
],
[
2.4549734998545505,
2.645406500308613,
5.163045055645001... | [
[
5.00424,
0,
3.0642132490825756e-16
],
[
-0.09429300029089921,
5.290813000617226,
3.2402030645424564e-16
],
[
0,
0,
8.534255
]
] | [
3,
41,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.802373 | 1.5985 | 0.012977 | 3 | 3 | [
"Li",
"Nb",
"O",
"Te"
] |
mp-2290 | mp-2290 | NdRh2 | # generated using pymatgen
data_NdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42741083
_cell_length_b 5.42741083
_cell_length_c 5.42741083
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRh2
_chemical_formula_sum 'Nd2 Rh4'
_cell_volume 113.04805435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.12500000 0.62500000 1
Rh Rh3 1 0.12500000 0.62500000 0.12500000 1
Rh Rh4 1 0.12500000 0.12500000 0.12500000 1
Rh Rh5 1 0.62500000 0.12500000 0.12500000 1
| # generated using pymatgen
data_NdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67551800
_cell_length_b 7.67551800
_cell_length_c 7.67551800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRh2
_chemical_formula_sum 'Nd8 Rh16'
_cell_volume 452.19221816
_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
Nd Nd0 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd2 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd4 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh9 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh10 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh11 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh12 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh13 1 0.37500000 0.87500000 0.12500000 1.0
Rh Rh14 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh15 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh16 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh17 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh18 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh19 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh20 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh21 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh22 1 0.62500000 0.62500000 0.62500000 1.0
Rh Rh23 1 0.87500000 0.62500000 0.87500000 1.0
| [
[
1.5667585518515952,
1.107865596496279,
2.7137054150000006
],
[
3.1335171037031895,
2.215731192992556,
5.4274108299999995
],
[
4.700275655554785,
1.661798394744417,
8.141116245
],
[
5.483654931480582,
3.877529587736973,
9.497968952499999
],
[
3.13... | [
[
4.700275655554785,
0,
2.7137054149999993
],
[
1.566758551851594,
4.431462385985112,
2.7137054149999993
],
[
0,
0,
5.4274108299999995
]
] | [
60,
60,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.654775 | 0 | 0 | 227 | 227 | [
"Nd",
"Rh"
] |
mp-23215 | mp-23215 | ThCl4 | # generated using pymatgen
data_ThCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17563299
_cell_length_b 7.17563299
_cell_length_c 7.17563299
_cell_angle_alpha 106.76886379
_cell_angle_beta 106.76886379
_cell_angle_gamma 115.02267876
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCl4
_chemical_formula_sum 'Th2 Cl8'
_cell_volume 282.39701508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.92971600 0.24271300 0.31299700 1
Cl Cl3 1 0.86671900 0.67971600 0.18700300 1
Cl Cl4 1 0.38328100 0.07028400 0.31299700 1
Cl Cl5 1 0.32028400 0.50728700 0.18700300 1
Cl Cl6 1 0.32028400 0.13328100 0.81299700 1
Cl Cl7 1 0.75728700 0.07028400 0.68700300 1
Cl Cl8 1 0.92971600 0.61671900 0.68700300 1
Cl Cl9 1 0.49271300 0.67971600 0.81299700 1
| # generated using pymatgen
data_ThCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55971200
_cell_length_b 8.55971200
_cell_length_c 7.70853400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCl4
_chemical_formula_sum 'Th4 Cl16'
_cell_volume 564.79402914
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.00000000 0.50000000 0.75000000 1.0
Cl Cl4 1 0.31299700 0.50000000 0.82028400 1.0
Cl Cl5 1 0.50000000 0.18700300 0.57028400 1.0
Cl Cl6 1 0.50000000 0.31299700 0.17971600 1.0
Cl Cl7 1 0.68700300 0.00000000 0.92971600 1.0
Cl Cl8 1 0.81299700 0.50000000 0.42971600 1.0
Cl Cl9 1 0.50000000 0.68700300 0.17971600 1.0
Cl Cl10 1 0.68700300 0.50000000 0.82028400 1.0
Cl Cl11 1 0.00000000 0.31299700 0.07028400 1.0
Cl Cl12 1 0.81299700 0.00000000 0.32028400 1.0
Cl Cl13 1 0.00000000 0.68700300 0.07028400 1.0
Cl Cl14 1 0.00000000 0.81299700 0.67971600 1.0
Cl Cl15 1 0.18700300 0.50000000 0.42971600 1.0
Cl Cl16 1 0.31299700 0.00000000 0.92971600 1.0
Cl Cl17 1 0.00000000 0.18700300 0.67971600 1.0
Cl Cl18 1 0.18700300 0.00000000 0.32028400 1.0
Cl Cl19 1 0.50000000 0.81299700 0.57028400 1.0
| [
[
4.2044388836949915,
1.4320282474307853,
1.5175637230427164
],
[
0,
0,
0
],
[
-0.9711833232461061,
2.1954768748140756,
1.3069574004647166
],
[
-0.2993680610532866,
1.8346229408004868,
4.894773895463202
],
[
0.7100642222617873,
5.32551829635344... | [
[
6.87049941908882,
0,
-2.070252771963298
],
[
-3.7937427224864915,
5.728112989723142,
-2.0702527719392467
],
[
0,
0,
7.17563299
]
] | [
90,
90,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.64545 | 3.7504 | 0.00826 | 141 | 141 | [
"Cl",
"Th"
] |
mp-1016200 | mp-1016200 | MgGeAs2 | # generated using pymatgen
data_MgGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07991802
_cell_length_b 7.07991802
_cell_length_c 7.07991802
_cell_angle_alpha 129.67108465
_cell_angle_beta 129.67108465
_cell_angle_gamma 73.93314004
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGeAs2
_chemical_formula_sum 'Mg2 Ge2 As4'
_cell_volume 205.07241180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.25000000 0.75000000 0.50000000 1
As As4 1 0.87500000 0.39841600 0.02341600 1
As As5 1 0.60158400 0.62500000 0.47658400 1
As As6 1 0.37500000 0.85158400 0.97658400 1
As As7 1 0.14841600 0.12500000 0.52341600 1
| # generated using pymatgen
data_MgGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02101600
_cell_length_b 6.02101600
_cell_length_c 11.31351799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGeAs2
_chemical_formula_sum 'Mg4 Ge4 As8'
_cell_volume 410.14482297
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.75000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
As As8 1 0.72658400 0.25000000 0.12500000 1.0
As As9 1 0.75000000 0.72658400 0.87500000 1.0
As As10 1 0.27341600 0.75000000 0.12500000 1.0
As As11 1 0.25000000 0.27341600 0.87500000 1.0
As As12 1 0.22658400 0.75000000 0.62500000 1.0
As As13 1 0.25000000 0.22658400 0.37500000 1.0
As As14 1 0.77341600 0.25000000 0.62500000 1.0
As As15 1 0.75000000 0.77341600 0.37500000 1.0
| [
[
3.7864705485311947,
1.3287919535698216,
0.979715124714334
],
[
0,
0,
0
],
[
2.1233736937455534,
2.657583907139643,
-2.5602438852305918
],
[
0.4602768389599135,
3.9863758607094644,
0.979715124824485
],
[
3.744069197545294,
4.5263118679552115,
... | [
[
5.449567403316834,
0,
-2.560243885340742
],
[
-1.2028200158257267,
5.3151678142792855,
-2.5602438851204408
],
[
0,
0,
7.07991802
]
] | [
12,
12,
32,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.268455 | 1.4095 | 0.012966 | 122 | 122 | [
"Mg",
"Ge",
"As"
] |
mp-1703 | mp-1703 | YbZn | # generated using pymatgen
data_YbZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61177200
_cell_length_b 3.61177200
_cell_length_c 3.61177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn
_chemical_formula_sum 'Yb1 Zn1'
_cell_volume 47.11519366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YbZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61177200
_cell_length_b 3.61177200
_cell_length_c 3.61177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn
_chemical_formula_sum 'Yb1 Zn1'
_cell_volume 47.11519366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.805886,
1.805886,
1.8058860000000003
]
] | [
[
3.611772,
0,
2.2115725095250172e-16
],
[
-2.2115725095250172e-16,
3.611772,
2.2115725095250172e-16
],
[
0,
0,
3.611772
]
] | [
70,
30
] | [
1,
1,
1
] | -0.326507 | 0 | 0 | 221 | 221 | [
"Yb",
"Zn"
] |
mp-504729 | mp-504729 | Cs2PdF6 | # generated using pymatgen
data_Cs2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52278004
_cell_length_b 6.52278004
_cell_length_c 6.52278004
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PdF6
_chemical_formula_sum 'Cs2 Pd1 F6'
_cell_volume 196.23804261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.21218600 0.78781400 0.21218600 1
F F4 1 0.78781400 0.78781400 0.21218600 1
F F5 1 0.78781400 0.21218600 0.21218600 1
F F6 1 0.21218600 0.21218600 0.78781400 1
F F7 1 0.21218600 0.78781400 0.78781400 1
F F8 1 0.78781400 0.21218600 0.78781400 1
| # generated using pymatgen
data_Cs2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22460400
_cell_length_b 9.22460400
_cell_length_c 9.22460400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PdF6
_chemical_formula_sum 'Cs8 Pd4 F24'
_cell_volume 784.95216964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.50000000 0.71218600 1.0
F F13 1 0.78781400 0.00000000 0.00000000 1.0
F F14 1 0.00000000 0.21218600 0.00000000 1.0
F F15 1 0.71218600 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78781400 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.28781400 1.0
F F18 1 0.00000000 0.00000000 0.21218600 1.0
F F19 1 0.78781400 0.50000000 0.50000000 1.0
F F20 1 0.00000000 0.71218600 0.50000000 1.0
F F21 1 0.71218600 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.28781400 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.78781400 1.0
F F24 1 0.50000000 0.50000000 0.21218600 1.0
F F25 1 0.28781400 0.00000000 0.50000000 1.0
F F26 1 0.50000000 0.21218600 0.50000000 1.0
F F27 1 0.21218600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.78781400 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.78781400 1.0
F F30 1 0.50000000 0.00000000 0.71218600 1.0
F F31 1 0.28781400 0.50000000 0.00000000 1.0
F F32 1 0.50000000 0.71218600 0.00000000 1.0
F F33 1 0.21218600 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.28781400 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.28781400 1.0
| [
[
1.8829644059793615,
1.3314569002009038,
3.261390020000002
],
[
5.648893217938078,
3.9943707006027114,
9.784170060000001
],
[
0,
0,
0
],
[
2.682041776873633,
4.195761545499499,
8.40012745443256
],
[
5.933702882128891,
4.1957615454995,
6.52... | [
[
5.6488932179380775,
0,
3.2613900199999994
],
[
1.8829644059793589,
5.325827600803615,
3.2613900200000003
],
[
0,
0,
6.52278004
]
] | [
55,
55,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.417513 | 2.3151 | 0 | 225 | 225 | [
"Cs",
"Pd",
"F"
] |
mp-23068 | mp-23068 | NdBrO | # generated using pymatgen
data_NdBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01894100
_cell_length_b 4.01894100
_cell_length_c 8.49945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBrO
_chemical_formula_sum 'Nd2 Br2 O2'
_cell_volume 137.28225085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.85825500 1
Nd Nd1 1 0.50000000 0.00000000 0.14174500 1
Br Br2 1 0.50000000 0.00000000 0.66502200 1
Br Br3 1 0.00000000 0.50000000 0.33497800 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NdBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01894100
_cell_length_b 4.01894100
_cell_length_c 8.49945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBrO
_chemical_formula_sum 'Nd2 Br2 O2'
_cell_volume 137.28225085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.85825500 1.0
Nd Nd1 1 0.50000000 0.00000000 0.14174500 1.0
Br Br2 1 0.50000000 0.00000000 0.66502200 1.0
Br Br3 1 0.00000000 0.50000000 0.33497800 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.2304458079030157e-16,
2.0094705,
7.29470060928
],
[
2.0094705,
0,
1.2047553907200002
],
[
2.0094705,
0,
5.652325228032001
],
[
-1.2304458079030157e-16,
2.0094705,
2.847130771968
],
[
0,
0,
0
],
[
2.0094705,
2.0094705,
2... | [
[
4.018941,
0,
2.4608916158060315e-16
],
[
-2.4608916158060315e-16,
4.018941,
2.4608916158060315e-16
],
[
0,
0,
8.499456
]
] | [
60,
60,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.283805 | 4.4831 | 0 | 129 | 129 | [
"Nd",
"Br",
"O"
] |
mp-1112635 | mp-1112635 | Cs2KCeF6 | # generated using pymatgen
data_Cs2KCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62981197
_cell_length_b 6.62981197
_cell_length_c 6.62981197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KCeF6
_chemical_formula_sum 'Cs2 K1 Ce1 F6'
_cell_volume 206.05759939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24024000 0.24024000 0.75976000 1
F F5 1 0.24024000 0.75976000 0.75976000 1
F F6 1 0.75976000 0.75976000 0.24024000 1
F F7 1 0.24024000 0.75976000 0.24024000 1
F F8 1 0.75976000 0.24024000 0.75976000 1
F F9 1 0.75976000 0.24024000 0.24024000 1
| # generated using pymatgen
data_Cs2KCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37597000
_cell_length_b 9.37597000
_cell_length_c 9.37597000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KCeF6
_chemical_formula_sum 'Cs8 K4 Ce4 F24'
_cell_volume 824.23039860
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.74024000 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.75976000 0.00000000 1.0
F F18 1 0.75976000 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74024000 1.0
F F20 1 0.00000000 0.50000000 0.25976000 1.0
F F21 1 0.00000000 0.24024000 0.00000000 1.0
F F22 1 0.74024000 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.25976000 0.50000000 1.0
F F24 1 0.75976000 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24024000 1.0
F F26 1 0.00000000 0.00000000 0.75976000 1.0
F F27 1 0.00000000 0.74024000 0.50000000 1.0
F F28 1 0.24024000 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.75976000 0.50000000 1.0
F F30 1 0.25976000 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24024000 1.0
F F32 1 0.50000000 0.50000000 0.75976000 1.0
F F33 1 0.50000000 0.24024000 0.50000000 1.0
F F34 1 0.24024000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.25976000 0.00000000 1.0
F F36 1 0.25976000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74024000 1.0
F F38 1 0.50000000 0.00000000 0.25976000 1.0
F F39 1 0.50000000 0.74024000 0.00000000 1.0
| [
[
5.741585588334154,
4.059914104274033,
9.944717955000002
],
[
1.9138618627780508,
1.3533047014246766,
3.314905985
],
[
3.827723725556102,
2.706609402849355,
6.62981197
],
[
0,
0,
0
],
[
1.839144695655196,
1.3004716858810583,
6.62981197
]... | [
[
5.7415855883341544,
0,
3.314905985000001
],
[
1.9138618627780501,
5.413218805698711,
3.3149059850000007
],
[
0,
0,
6.6298119699999996
]
] | [
55,
55,
19,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.476485 | 0.482 | 0.010246 | 225 | 225 | [
"Ce",
"Cs",
"F",
"K"
] |
mp-1095025 | mp-1095025 | Pr(CrB3)2 | # generated using pymatgen
data_Pr(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54628780
_cell_length_b 5.54628780
_cell_length_c 5.54628780
_cell_angle_alpha 147.41464492
_cell_angle_beta 107.06137423
_cell_angle_gamma 82.18436100
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CrB3)2
_chemical_formula_sum 'Pr1 Cr2 B6'
_cell_volume 85.76553709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cr Cr1 1 0.84612300 0.84612300 0.00000000 1
Cr Cr2 1 0.15387700 0.15387700 0.00000000 1
B B3 1 0.13837900 0.50000000 0.63837900 1
B B4 1 0.86162100 0.50000000 0.36162100 1
B B5 1 0.43257800 0.69777100 0.73480700 1
B B6 1 0.03703500 0.30222900 0.73480700 1
B B7 1 0.96296500 0.69777100 0.26519300 1
B B8 1 0.56742200 0.30222900 0.26519300 1
| # generated using pymatgen
data_Pr(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11195600
_cell_length_b 6.59334000
_cell_length_c 8.35995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CrB3)2
_chemical_formula_sum 'Pr2 Cr4 B12'
_cell_volume 171.53107430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.65387700 1.0
Cr Cr3 1 0.50000000 0.50000000 0.34612300 1.0
Cr Cr4 1 0.00000000 0.00000000 0.15387700 1.0
Cr Cr5 1 0.00000000 0.00000000 0.84612300 1.0
B B6 1 0.50000000 0.13837900 0.00000000 1.0
B B7 1 0.50000000 0.86162100 0.00000000 1.0
B B8 1 0.50000000 0.23480700 0.80222900 1.0
B B9 1 0.50000000 0.23480700 0.19777100 1.0
B B10 1 0.50000000 0.76519300 0.80222900 1.0
B B11 1 0.50000000 0.76519300 0.19777100 1.0
B B12 1 0.00000000 0.63837900 0.50000000 1.0
B B13 1 0.00000000 0.36162100 0.50000000 1.0
B B14 1 0.00000000 0.73480700 0.30222900 1.0
B B15 1 0.00000000 0.73480700 0.69777100 1.0
B B16 1 0.00000000 0.26519300 0.30222900 1.0
B B17 1 0.00000000 0.26519300 0.69777100 1.0
| [
[
0.5727303987960481,
2.5884966075702662,
3.586772988108994
],
[
2.7036154585099386,
0.7966201849661799,
1.842543564442781
],
[
1.4288287769024974,
4.380373030174352,
6.2040431283853055
],
[
1.6519994386201664,
0.7163871441179321,
5.440496758011472
],
... | [
[
2.98698343782034,
0,
0.873040716610098
],
[
1.1454607975920958,
5.1769932151405325,
1.6272581761962064
],
[
0,
0,
5.546287800021783
]
] | [
59,
24,
24,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.516415 | 0 | 0.020391 | 71 | 71 | [
"B",
"Cr",
"Pr"
] |
mp-1077329 | mp-1077329 | GdPPd | # generated using pymatgen
data_GdPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20508884
_cell_length_b 4.20508884
_cell_length_c 7.58635500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001317
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPPd
_chemical_formula_sum 'Gd2 P2 Pd2'
_cell_volume 116.17537577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.33333300 0.66666700 0.75000000 1
P P3 1 0.66666700 0.33333300 0.25000000 1
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_GdPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20508884
_cell_length_b 4.20508884
_cell_length_c 7.58635500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPPd
_chemical_formula_sum 'Gd2 P2 Pd2'
_cell_volume 116.17539134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.33333333 0.66666667 0.75000000 1.0
P P3 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
3.7931775
],
[
0,
0,
0
],
[
2.102544001458074,
1.213904667418566,
1.896588750000001
],
[
-5.256938589221364e-16,
2.427809334837132,
5.689766250000001
],
[
2.102544001458074,
1.213904667418566,
5.689766250000001
],
[
-5.25693... | [
[
4.205088002916148,
0,
1.191204482427715e-15
],
[
-2.102544001458075,
3.6417140022556977,
2.5748742940181283e-16
],
[
0,
0,
7.586355
]
] | [
64,
64,
15,
15,
46,
46
] | [
1,
1,
1
] | -1.257081 | 0 | 0 | 194 | 194 | [
"Gd",
"P",
"Pd"
] |
mp-1105141 | mp-1105141 | TbTl(PSe3)2 | # generated using pymatgen
data_TbTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67421000
_cell_length_b 6.88251600
_cell_length_c 10.41438908
_cell_angle_alpha 88.92146360
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTl(PSe3)2
_chemical_formula_sum 'Tb2 Tl2 P4 Se12'
_cell_volume 549.96842777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49689500 0.28323300 0.50221400 1
Tb Tb1 1 0.99689500 0.71676700 0.49778600 1
Tl Tl2 1 0.21927000 0.81513800 0.99241800 1
Tl Tl3 1 0.71927000 0.18486200 0.00758200 1
P P4 1 0.22715700 0.30976000 0.79438500 1
P P5 1 0.72715700 0.69024000 0.20561500 1
P P6 1 0.00896700 0.18696100 0.67388300 1
P P7 1 0.50896700 0.81303900 0.32611700 1
Se Se8 1 0.43778700 0.10043100 0.76662200 1
Se Se9 1 0.93778700 0.89956900 0.23337800 1
Se Se10 1 0.41270300 0.09009300 0.24622600 1
Se Se11 1 0.91270300 0.90990700 0.75377400 1
Se Se12 1 0.30492000 0.56620600 0.66987000 1
Se Se13 1 0.80492000 0.43379400 0.33013000 1
Se Se14 1 0.13485300 0.34635900 0.98836200 1
Se Se15 1 0.63485300 0.65364100 0.01163800 1
Se Se16 1 0.13389600 0.12857300 0.48294700 1
Se Se17 1 0.63389600 0.87142700 0.51705300 1
Se Se18 1 0.80975300 0.42367200 0.66772500 1
Se Se19 1 0.30975300 0.57632800 0.33227500 1
| # generated using pymatgen
data_TbTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88251600
_cell_length_b 7.67421000
_cell_length_c 10.41438908
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.07853640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTl(PSe3)2
_chemical_formula_sum 'Tb2 Tl2 P4 Se12'
_cell_volume 549.96842774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28323300 0.50310500 0.49778600 1.0
Tb Tb1 1 0.71676700 0.00310500 0.50221400 1.0
Tl Tl2 1 0.81513800 0.78073000 0.00758200 1.0
Tl Tl3 1 0.18486200 0.28073000 0.99241800 1.0
P P4 1 0.30976000 0.77284300 0.20561500 1.0
P P5 1 0.69024000 0.27284300 0.79438500 1.0
P P6 1 0.18696100 0.99103300 0.32611700 1.0
P P7 1 0.81303900 0.49103300 0.67388300 1.0
Se Se8 1 0.10043100 0.56221300 0.23337800 1.0
Se Se9 1 0.89956900 0.06221300 0.76662200 1.0
Se Se10 1 0.09009300 0.58729700 0.75377400 1.0
Se Se11 1 0.90990700 0.08729700 0.24622600 1.0
Se Se12 1 0.56620600 0.69508000 0.33013000 1.0
Se Se13 1 0.43379400 0.19508000 0.66987000 1.0
Se Se14 1 0.34635900 0.86514700 0.01163800 1.0
Se Se15 1 0.65364100 0.36514700 0.98836200 1.0
Se Se16 1 0.12857300 0.86610400 0.51705300 1.0
Se Se17 1 0.87142700 0.36610400 0.48294700 1.0
Se Se18 1 0.42367200 0.19024700 0.33227500 1.0
Se Se19 1 0.57632800 0.69024700 0.66772500 1.0
| [
[
1.9490102937702853,
3.81327657795,
5.1474445567965255
],
[
4.932286355173464,
7.65038157795,
5.137395615483139
],
[
5.609206387826711,
1.6827240267000003,
-0.026638339536777914
],
[
1.272090261117039,
5.5198290267,
10.311478511816443
],
[
2.13155... | [
[
6.88129664894375,
0,
-0.12954890772033562
],
[
-4.699098356242305e-16,
7.67421,
4.699098356242305e-16
],
[
0,
0,
10.41438908
]
] | [
65,
65,
81,
81,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.915289 | 1.529 | 0 | 4 | 4 | [
"P",
"Se",
"Tb",
"Tl"
] |
mp-1293627 | mp-1293627 | Co3O4 | # generated using pymatgen
data_Co3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87882555
_cell_length_b 5.93953598
_cell_length_c 5.87694845
_cell_angle_alpha 60.13080010
_cell_angle_beta 59.43785377
_cell_angle_gamma 60.12127288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3O4
_chemical_formula_sum 'Co6 O8'
_cell_volume 144.75003821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.62500000 0.62500000 1
Co Co1 1 0.62500000 0.62500000 0.12500000 1
Co Co2 1 0.12500000 0.62500000 0.62500000 1
Co Co3 1 0.25408300 0.24150000 0.25416800 1
Co Co4 1 0.99591700 0.00850100 0.99583100 1
Co Co5 1 0.62500000 0.12500000 0.62500000 1
O O6 1 0.38942300 0.84475800 0.38997000 1
O O7 1 0.40349800 0.87856100 0.85712500 1
O O8 1 0.39242900 0.37148100 0.84658900 1
O O9 1 0.84650200 0.37143800 0.39287400 1
O O10 1 0.39154600 0.37292800 0.39149000 1
O O11 1 0.85757100 0.87852000 0.40341100 1
O O12 1 0.86057700 0.40524300 0.86003000 1
O O13 1 0.85845400 0.87707200 0.85851000 1
| # generated using pymatgen
data_Co3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85334940
_cell_length_b 5.85334940
_cell_length_c 14.59671148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3O4
_chemical_formula_sum 'Co18 O24'
_cell_volume 433.10635220
_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
Co Co0 1 0.00000000 0.50000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.12783333 1.0
Co Co4 1 0.66666667 0.33333333 0.20550000 1.0
Co Co5 1 0.33333333 0.66666667 0.16666667 1.0
Co Co6 1 0.66666667 0.83333333 0.33333333 1.0
Co Co7 1 0.16666667 0.33333333 0.33333333 1.0
Co Co8 1 0.16666667 0.83333333 0.33333333 1.0
Co Co9 1 0.66666667 0.33333333 0.46116667 1.0
Co Co10 1 0.33333333 0.66666667 0.53883333 1.0
Co Co11 1 1.00000000 1.00000000 0.50000000 1.0
Co Co12 1 0.33333333 0.16666667 0.66666667 1.0
Co Co13 1 0.83333333 0.66666667 0.66666667 1.0
Co Co14 1 0.83333333 0.16666667 0.66666667 1.0
Co Co15 1 0.33333333 0.66666667 0.79450000 1.0
Co Co16 1 0.00000000 1.00000000 0.87216667 1.0
Co Co17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.92674733 1.0
O O19 1 0.81849083 0.18150917 0.91547967 1.0
O O20 1 0.18150917 0.36301833 0.08452033 1.0
O O21 1 0.18150917 0.81849083 0.08452033 1.0
O O22 1 0.63698167 0.81849083 0.08452033 1.0
O O23 1 0.81849083 0.63698167 0.91547967 1.0
O O24 1 0.66666667 0.33333333 0.07325267 1.0
O O25 1 0.36301833 0.18150917 0.91547967 1.0
O O26 1 0.00000000 0.00000000 0.26008067 1.0
O O27 1 0.48515750 0.51484250 0.24881300 1.0
O O28 1 0.84817583 0.69635167 0.41785367 1.0
O O29 1 0.84817583 0.15182417 0.41785367 1.0
O O30 1 0.30364833 0.15182417 0.41785367 1.0
O O31 1 0.48515750 0.97031500 0.24881300 1.0
O O32 1 0.33333333 0.66666667 0.40658600 1.0
O O33 1 0.02968500 0.51484250 0.24881300 1.0
O O34 1 0.66666667 0.33333333 0.59341400 1.0
O O35 1 0.15182417 0.84817583 0.58214633 1.0
O O36 1 0.51484250 0.02968500 0.75118700 1.0
O O37 1 0.51484250 0.48515750 0.75118700 1.0
O O38 1 0.97031500 0.48515750 0.75118700 1.0
O O39 1 0.15182417 0.30364833 0.58214633 1.0
O O40 1 0.00000000 0.00000000 0.73991933 1.0
O O41 1 0.69635167 0.84817583 0.58214633 1.0
| [
[
3.3840440959305744,
0.6024521762339317,
5.85507825432843
],
[
4.237507274053299,
3.012260881169663,
7.30388927726896
],
[
1.700964632933384,
3.012260881169663,
5.869672386240625
],
[
1.7161413414914095,
1.2061044372029237,
2.8836676142957587
],
[
... | [
[
5.073085282239829,
0,
2.86843378205667
],
[
1.7069263562454493,
4.819617409871462,
2.8976220458810595
],
[
0,
0,
5.9201670156926065
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.301095 | 1.4652 | 0 | 166 | 166 | [
"Co",
"O"
] |
mp-1104651 | mp-1104651 | Li(Mo3Se4)2 | # generated using pymatgen
data_Li(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79197726
_cell_length_b 6.79197726
_cell_length_c 6.79197693
_cell_angle_alpha 91.35687059
_cell_angle_beta 91.35687059
_cell_angle_gamma 91.35686941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Mo3Se4)2
_chemical_formula_sum 'Li1 Mo6 Se8'
_cell_volume 313.05257817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.76838300 0.58332700 0.44920000 1
Mo Mo2 1 0.44920000 0.76838300 0.58332700 1
Mo Mo3 1 0.58332700 0.44920000 0.76838300 1
Mo Mo4 1 0.23161700 0.41667300 0.55080000 1
Mo Mo5 1 0.55080000 0.23161700 0.41667300 1
Mo Mo6 1 0.41667300 0.55080000 0.23161700 1
Se Se7 1 0.77642900 0.77642900 0.77642900 1
Se Se8 1 0.22357100 0.22357100 0.22357100 1
Se Se9 1 0.25616100 0.61905200 0.87394900 1
Se Se10 1 0.87394900 0.25616100 0.61905200 1
Se Se11 1 0.61905200 0.87394900 0.25616100 1
Se Se12 1 0.74383900 0.38094800 0.12605100 1
Se Se13 1 0.12605100 0.74383900 0.38094800 1
Se Se14 1 0.38094800 0.12605100 0.74383900 1
| # generated using pymatgen
data_Li(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71836593
_cell_length_b 9.71836593
_cell_length_c 11.48210237
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Mo3Se4)2
_chemical_formula_sum 'Li3 Mo18 Se24'
_cell_volume 939.15773892
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.66666667 0.33333333 0.33333333 1.0
Li Li2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.16807967 0.15110333 0.60030333 1.0
Mo Mo4 1 0.84889667 0.01697633 0.60030333 1.0
Mo Mo5 1 0.98302367 0.83192033 0.60030333 1.0
Mo Mo6 1 0.83192033 0.84889667 0.39969667 1.0
Mo Mo7 1 0.15110333 0.98302367 0.39969667 1.0
Mo Mo8 1 0.01697633 0.16807967 0.39969667 1.0
Mo Mo9 1 0.83474633 0.48443667 0.93363667 1.0
Mo Mo10 1 0.51556333 0.35030967 0.93363667 1.0
Mo Mo11 1 0.64969033 0.16525367 0.93363667 1.0
Mo Mo12 1 0.49858700 0.18223000 0.73303000 1.0
Mo Mo13 1 0.81777000 0.31635700 0.73303000 1.0
Mo Mo14 1 0.68364300 0.50141300 0.73303000 1.0
Mo Mo15 1 0.50141300 0.81777000 0.26697000 1.0
Mo Mo16 1 0.18223000 0.68364300 0.26697000 1.0
Mo Mo17 1 0.31635700 0.49858700 0.26697000 1.0
Mo Mo18 1 0.16525367 0.51556333 0.06636333 1.0
Mo Mo19 1 0.48443667 0.64969033 0.06636333 1.0
Mo Mo20 1 0.35030967 0.83474633 0.06636333 1.0
Se Se21 1 0.00000000 0.00000000 0.77642900 1.0
Se Se22 1 0.00000000 0.00000000 0.22357100 1.0
Se Se23 1 0.67310700 0.70910500 0.58305400 1.0
Se Se24 1 0.29089500 0.96400200 0.58305400 1.0
Se Se25 1 0.03599800 0.32689300 0.58305400 1.0
Se Se26 1 0.32689300 0.29089500 0.41694600 1.0
Se Se27 1 0.70910500 0.03599800 0.41694600 1.0
Se Se28 1 0.96400200 0.67310700 0.41694600 1.0
Se Se29 1 0.66666667 0.33333333 0.10976233 1.0
Se Se30 1 0.66666667 0.33333333 0.55690433 1.0
Se Se31 1 0.33977367 0.04243833 0.91638733 1.0
Se Se32 1 0.95756167 0.29733533 0.91638733 1.0
Se Se33 1 0.70266467 0.66022633 0.91638733 1.0
Se Se34 1 0.99355967 0.62422833 0.75027933 1.0
Se Se35 1 0.37577167 0.36933133 0.75027933 1.0
Se Se36 1 0.63066867 0.00644033 0.75027933 1.0
Se Se37 1 0.33333333 0.66666667 0.44309567 1.0
Se Se38 1 0.33333333 0.66666667 0.89023767 1.0
Se Se39 1 0.00644033 0.37577167 0.24972067 1.0
Se Se40 1 0.62422833 0.63066867 0.24972067 1.0
Se Se41 1 0.36933133 0.99355967 0.24972067 1.0
Se Se42 1 0.66022633 0.95756167 0.08361267 1.0
Se Se43 1 0.04243833 0.70266467 0.08361267 1.0
Se Se44 1 0.29733533 0.33977367 0.08361267 1.0
| [
[
0,
0,
0
],
[
2.79109589533917,
1.5722336453761911,
3.6367553648540003
],
[
1.4819871876117359,
3.7388718957296168,
2.7041960130349976
],
[
3.671351837387555,
2.8284077149770273,
1.41753707478828
],
[
3.8342907898458125,
5.215841691823548,
... | [
[
6.79007277514201,
0,
-0.16083161577380348
],
[
-0.16468608995702755,
6.78807533719974,
-0.16083161577380345
],
[
0,
0,
6.79197693
]
] | [
3,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.840865 | 0 | 0.042404 | 148 | 148 | [
"Li",
"Mo",
"Se"
] |
mp-1206068 | mp-1206068 | InBi2S4Br | # generated using pymatgen
data_InBi2S4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68390516
_cell_length_b 6.68390516
_cell_length_c 9.03175529
_cell_angle_alpha 65.16699831
_cell_angle_beta 65.16699831
_cell_angle_gamma 34.35550192
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBi2S4Br
_chemical_formula_sum 'In1 Bi2 S4 Br1'
_cell_volume 204.52044213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.79094300 0.79094300 0.74250300 1
Bi Bi2 1 0.20905700 0.20905700 0.25749700 1
S S3 1 0.83602500 0.83602500 0.30424500 1
S S4 1 0.16397500 0.16397500 0.69575500 1
S S5 1 0.62223300 0.62223300 0.05636400 1
S S6 1 0.37776700 0.37776700 0.94363600 1
Br Br7 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_InBi2S4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77151400
_cell_length_b 3.94801000
_cell_length_c 9.03175529
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.07729852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBi2S4Br
_chemical_formula_sum 'In2 Bi4 S8 Br2'
_cell_volume 409.04088428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi2 1 0.20905700 0.00000000 0.74250300 1.0
Bi Bi3 1 0.79094300 0.00000000 0.25749700 1.0
Bi Bi4 1 0.70905700 0.50000000 0.74250300 1.0
Bi Bi5 1 0.29094300 0.50000000 0.25749700 1.0
S S6 1 0.66397500 0.50000000 0.30424500 1.0
S S7 1 0.33602500 0.50000000 0.69575500 1.0
S S8 1 0.87776700 0.50000000 0.05636400 1.0
S S9 1 0.12223300 0.50000000 0.94363600 1.0
S S10 1 0.16397500 0.00000000 0.30424500 1.0
S S11 1 0.83602500 0.00000000 0.69575500 1.0
S S12 1 0.37776700 0.00000000 0.05636400 1.0
S S13 1 0.62223300 0.00000000 0.94363600 1.0
Br Br14 1 0.00000000 0.50000000 0.50000000 1.0
Br Br15 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.060220548012348,
4.134876106546057,
8.664591920104193
],
[
1.2931380162213986,
1.9853263569219113,
3.1466239129864655
],
[
3.2501384704699343,
0.14507939939650868,
3.446673435373133
],
[
2.1032200937638126,
5.97512306407146,
... | [
[
3.8448359091303588,
0,
0.8966715041343929
],
[
1.5085226551033877,
6.120202463467967,
2.2230765603269464
],
[
0,
0,
8.69146776862932
]
] | [
49,
83,
83,
16,
16,
16,
16,
35
] | [
1,
1,
1
] | -0.792319 | 1.637 | 0.002739 | 12 | 12 | [
"Bi",
"Br",
"In",
"S"
] |
mp-1183516 | mp-1183516 | Ca2AgRh | # generated using pymatgen
data_Ca2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04624774
_cell_length_b 5.04624774
_cell_length_c 5.04624774
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgRh
_chemical_formula_sum 'Ca2 Ag1 Rh1'
_cell_volume 90.86376062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ca2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13647199
_cell_length_b 7.13647199
_cell_length_c 7.13647199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgRh
_chemical_formula_sum 'Ca8 Ag4 Rh4'
_cell_volume 363.45504141
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
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
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
| [
[
1.45672624554327,
1.0300610065560656,
2.523123869999999
],
[
4.370178736629811,
3.0901830196681987,
7.569371609999999
],
[
2.9134524910865407,
2.060122013112133,
5.046247739999999
],
[
0,
0,
0
]
] | [
[
4.3701787366298115,
0,
2.5231238699999996
],
[
1.456726245543269,
4.120244026224264,
2.52312387
],
[
0,
0,
5.046247739999999
]
] | [
20,
20,
47,
45
] | [
1,
1,
1
] | -0.325463 | 0 | 0.018408 | 225 | 225 | [
"Ag",
"Ca",
"Rh"
] |
mp-1226502 | mp-1226502 | CeNdS2 | # generated using pymatgen
data_CeNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07733005
_cell_length_b 7.07733005
_cell_length_c 7.07732995
_cell_angle_alpha 33.34196353
_cell_angle_beta 33.34196353
_cell_angle_gamma 33.34196772
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNdS2
_chemical_formula_sum 'Ce1 Nd1 S2'
_cell_volume 95.35565001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.25086800 0.25086800 0.25086800 1
S S3 1 0.74913200 0.74913200 0.74913200 1
| # generated using pymatgen
data_CeNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06062374
_cell_length_b 4.06062374
_cell_length_c 20.03325755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNdS2
_chemical_formula_sum 'Ce3 Nd3 S6'
_cell_volume 286.06696235
_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 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Nd Nd3 1 0.33333333 0.66666667 0.16666667 1.0
Nd Nd4 1 1.00000000 1.00000000 0.50000000 1.0
Nd Nd5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.00000000 0.00000000 0.25086800 1.0
S S7 1 0.66666667 0.33333333 0.08246533 1.0
S S8 1 0.66666667 0.33333333 0.58420133 1.0
S S9 1 0.33333333 0.66666667 0.41579867 1.0
S S10 1 0.33333333 0.66666667 0.91753467 1.0
S S11 1 0.00000000 0.00000000 0.74913200 1.0
| [
[
0,
0,
0
],
[
2.8302495885858727,
1.7318222171259636,
4.703557788423558
],
[
1.4200381075787214,
0.8689175519319123,
2.335371780946082
],
[
4.2404610695930245,
2.5947268823200154,
7.071743795901034
]
] | [
[
3.8899470102643745,
0,
1.1648928134235566
],
[
1.7705521669073714,
3.4636444342519277,
1.1648928134235566
],
[
0,
0,
7.07732995
]
] | [
58,
60,
16,
16
] | [
1,
1,
1
] | -2.290452 | 0 | 0 | 166 | 166 | [
"Ce",
"Nd",
"S"
] |
mp-19113 | mp-19113 | CoTeO3 | # generated using pymatgen
data_CoTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39719742
_cell_length_b 6.06695934
_cell_length_c 7.56783223
_cell_angle_alpha 89.99698511
_cell_angle_beta 89.97892513
_cell_angle_gamma 89.95961348
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTeO3
_chemical_formula_sum 'Co4 Te4 O12'
_cell_volume 247.80538863
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
Te Te4 1 0.51228400 0.48622900 0.24996800 1
Te Te5 1 0.01178600 0.01411500 0.75018400 1
Te Te6 1 0.98821500 0.98588500 0.24981600 1
Te Te7 1 0.48771500 0.51377100 0.75003200 1
O O8 1 0.83928700 0.44754700 0.75011300 1
O O9 1 0.86380000 0.18239400 0.43570300 1
O O10 1 0.86410800 0.18281200 0.06448300 1
O O11 1 0.16071300 0.55245300 0.24988700 1
O O12 1 0.63609700 0.68230200 0.43623000 1
O O13 1 0.13589200 0.81718800 0.93551700 1
O O14 1 0.33966400 0.05202800 0.24963000 1
O O15 1 0.63534100 0.68301900 0.06428100 1
O O16 1 0.36390300 0.31769800 0.56377000 1
O O17 1 0.13620000 0.81760600 0.56429800 1
O O18 1 0.66033500 0.94797200 0.75037000 1
O O19 1 0.36466000 0.31698100 0.93571900 1
| # generated using pymatgen
data_CoTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39719742
_cell_length_b 6.06695934
_cell_length_c 7.56783223
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTeO3
_chemical_formula_sum 'Co4 Te4 O12'
_cell_volume 247.80546743
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
Te Te4 1 0.51228400 0.48622900 0.25000000 1.0
Te Te5 1 0.01228400 0.01377100 0.75000000 1.0
Te Te6 1 0.98771600 0.98622900 0.25000000 1.0
Te Te7 1 0.48771600 0.51377100 0.75000000 1.0
O O8 1 0.83928700 0.44754700 0.75000000 1.0
O O9 1 0.86380000 0.18239400 0.43570300 1.0
O O10 1 0.86380000 0.18239400 0.06429700 1.0
O O11 1 0.16071300 0.55245300 0.25000000 1.0
O O12 1 0.63620000 0.68239400 0.43570300 1.0
O O13 1 0.13620000 0.81760600 0.93570300 1.0
O O14 1 0.33928700 0.05245300 0.25000000 1.0
O O15 1 0.63620000 0.68239400 0.06429700 1.0
O O16 1 0.36380000 0.31760600 0.56429700 1.0
O O17 1 0.13620000 0.81760600 0.56429700 1.0
O O18 1 0.66071300 0.94754700 0.75000000 1.0
O O19 1 0.36380000 0.31760600 0.93570300 1.0
| [
[
0.002138173571502107,
3.033478912245516,
0.00015962096328533444
],
[
2.69859852744537,
0,
0.0009926143984133726
],
[
2.69859852744537,
0,
3.7849087293984134
],
[
0.002138173571502107,
3.033478912245516,
3.784075735963285
],
[
2.7669769800626436,
... | [
[
5.39719705489074,
0,
0.001985228796826745
],
[
0.004276347143004214,
6.066957824491032,
0.0003192419265706689
],
[
0,
0,
7.56783223
]
] | [
27,
27,
27,
27,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.405283 | 0 | 0.047211 | 62 | 62 | [
"Co",
"O",
"Te"
] |
mp-1518541 | mp-1518541 | SrEuNbBiO6 | # generated using pymatgen
data_SrEuNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89306403
_cell_length_b 6.09199837
_cell_length_c 8.44556752
_cell_angle_alpha 89.87627688
_cell_angle_beta 90.31253940
_cell_angle_gamma 89.92342629
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbBiO6
_chemical_formula_sum 'Sr2 Eu2 Nb2 Bi2 O12'
_cell_volume 303.19491114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98770231 0.05223205 0.25034421 1
Sr Sr1 1 0.01229769 0.94776795 0.74965579 1
Eu Eu2 1 0.51678015 0.55431715 0.24841523 1
Eu Eu3 1 0.48321985 0.44568285 0.75158477 1
Nb Nb4 1 0.50000000 0.00000000 -0.00000000 1
Nb Nb5 1 -0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 -0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.21945006 0.18319020 0.94867825 1
O O9 1 0.27956366 0.68302673 0.55706289 1
O O10 1 0.78054994 0.81680980 0.05132175 1
O O11 1 0.72043634 0.31697327 0.44293711 1
O O12 1 0.32647191 0.71846588 0.94037167 1
O O13 1 0.17584085 0.22117421 0.55802049 1
O O14 1 0.67352809 0.28153412 0.05962833 1
O O15 1 0.82415915 0.77882579 0.44197951 1
O O16 1 0.39681276 0.95754490 0.22874442 1
O O17 1 0.11189895 0.46538091 0.27187447 1
O O18 1 0.60318724 0.04245510 0.77125558 1
O O19 1 0.88810105 0.53461909 0.72812553 1
| # generated using pymatgen
data_SrEuNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89306403
_cell_length_b 6.09199837
_cell_length_c 8.44556752
_cell_angle_alpha 90.12372312
_cell_angle_beta 90.31253940
_cell_angle_gamma 90.07657371
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbBiO6
_chemical_formula_sum 'Sr2 Eu2 Nb2 Bi2 O12'
_cell_volume 303.19491136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01229769 0.05223205 0.74965579 1.0
Sr Sr1 1 0.98770231 0.94776795 0.25034421 1.0
Eu Eu2 1 0.48321985 0.55431715 0.75158477 1.0
Eu Eu3 1 0.51678015 0.44568285 0.24841523 1.0
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.78054994 0.18319020 0.05132175 1.0
O O9 1 0.72043634 0.68302673 0.44293711 1.0
O O10 1 0.21945006 0.81680980 0.94867825 1.0
O O11 1 0.27956366 0.31697327 0.55706289 1.0
O O12 1 0.67352809 0.71846588 0.05962833 1.0
O O13 1 0.82415915 0.22117421 0.44197951 1.0
O O14 1 0.32647191 0.28153412 0.94037167 1.0
O O15 1 0.17584085 0.77882579 0.55802049 1.0
O O16 1 0.60318724 0.95754490 0.77125558 1.0
O O17 1 0.88810105 0.46538091 0.72812553 1.0
O O18 1 0.39681276 0.04245510 0.22874442 1.0
O O19 1 0.11189895 0.53461909 0.27187447 1.0
| [
[
5.820935372574147,
0.31819653238749046,
2.0832357814106284
],
[
0.08025459265444493,
5.773782097352114,
6.343341071008188
],
[
3.0499261496858385,
3.3768882318981626,
2.088687393538809
],
[
2.851263815542754,
2.7150903978414416,
6.337889458880007
],
... | [
[
5.892976355283416,
0,
-0.03214557124113947
],
[
0.00821360994517658,
6.091978629739604,
0.01315490365995528
],
[
0,
0,
8.44556752
]
] | [
38,
38,
63,
63,
41,
41,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.853813 | 0.0454 | 0.051005 | 2 | 2 | [
"Bi",
"Eu",
"Nb",
"O",
"Sr"
] |
mp-1212982 | mp-1212982 | Eu2NiPtO6 | # generated using pymatgen
data_Eu2NiPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78455200
_cell_length_b 5.50338900
_cell_length_c 9.51791455
_cell_angle_alpha 55.07903133
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2NiPtO6
_chemical_formula_sum 'Eu4 Ni2 Pt2 O12'
_cell_volume 248.44204988
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06254200 0.72902400 0.75342300 1
Eu Eu1 1 0.93745800 0.27097600 0.24657700 1
Eu Eu2 1 0.56254200 0.27097600 0.74657700 1
Eu Eu3 1 0.43745800 0.72902400 0.25342300 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.46048600 0.85589800 0.74822000 1
O O9 1 0.53951400 0.14410200 0.25178000 1
O O10 1 0.96048600 0.14410200 0.75178000 1
O O11 1 0.03951400 0.85589800 0.24822000 1
O O12 1 0.79397700 0.75215000 0.55654600 1
O O13 1 0.20602300 0.24785000 0.44345400 1
O O14 1 0.29397700 0.24785000 0.94345400 1
O O15 1 0.70602300 0.75215000 0.05654600 1
O O16 1 0.30443600 0.64912600 0.54767500 1
O O17 1 0.69556400 0.35087400 0.45232500 1
O O18 1 0.80443600 0.35087400 0.95232500 1
O O19 1 0.19556400 0.64912600 0.04767500 1
| # generated using pymatgen
data_Eu2NiPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50338900
_cell_length_b 5.78455200
_cell_length_c 9.51791455
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.92096867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2NiPtO6
_chemical_formula_sum 'Eu4 Ni2 Pt2 O12'
_cell_volume 248.44204982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27097600 0.93745800 0.75342300 1.0
Eu Eu1 1 0.72902400 0.06254200 0.24657700 1.0
Eu Eu2 1 0.72902400 0.43745800 0.74657700 1.0
Eu Eu3 1 0.27097600 0.56254200 0.25342300 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.14410200 0.53951400 0.74822000 1.0
O O9 1 0.85589800 0.46048600 0.25178000 1.0
O O10 1 0.85589800 0.03951400 0.75178000 1.0
O O11 1 0.14410200 0.96048600 0.24822000 1.0
O O12 1 0.24785000 0.20602300 0.55654600 1.0
O O13 1 0.75215000 0.79397700 0.44345400 1.0
O O14 1 0.75215000 0.70602300 0.94345400 1.0
O O15 1 0.24785000 0.29397700 0.05654600 1.0
O O16 1 0.35087400 0.69556400 0.54767500 1.0
O O17 1 0.64912600 0.30443600 0.45232500 1.0
O O18 1 0.64912600 0.19556400 0.95232500 1.0
O O19 1 0.35087400 0.80443600 0.04767500 1.0
| [
[
2.655027825700884,
0.361777451184,
1.943045903423942
],
[
2.848225020105771,
5.422774548816,
5.9000009352919465
],
[
0.09659859720244486,
3.254053451184,
1.9784775159340013
],
[
5.4066542486042115,
2.530498548816,
5.864569322781887
],
[
2.7516264... | [
[
5.503252845806656,
0,
0.038711761028935275
],
[
-3.5420165456507097e-16,
5.784552,
3.5420165456507097e-16
],
[
0,
0,
7.804335077686953
]
] | [
63,
63,
63,
63,
28,
28,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.151075 | 0 | 0.030994 | 14 | 14 | [
"Eu",
"Ni",
"O",
"Pt"
] |
mp-1018022 | mp-1018022 | NbInS2 | # generated using pymatgen
data_NbInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33600159
_cell_length_b 3.33600159
_cell_length_c 8.83652800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999177
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInS2
_chemical_formula_sum 'Nb1 In1 S2'
_cell_volume 85.16571999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
In In1 1 0.66666700 0.33333300 0.00000000 1
S S2 1 0.66666700 0.33333300 0.67849700 1
S S3 1 0.66666700 0.33333300 0.32150300 1
| # generated using pymatgen
data_NbInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33600159
_cell_length_b 3.33600159
_cell_length_c 8.83652800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInS2
_chemical_formula_sum 'Nb1 In1 S2'
_cell_volume 85.16571318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
In In1 1 0.66666667 0.33333333 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.67849700 1.0
S S3 1 0.66666667 0.33333333 0.32150300 1.0
| [
[
0,
0,
4.418264
],
[
6.166918085457108e-16,
1.9260413361393047,
4.511849410028531e-16
],
[
6.166918085457108e-16,
1.9260413361393047,
2.8409702615840002
],
[
6.166918085457108e-16,
1.9260413361393047,
5.995557738416
]
] | [
[
3.3360020049866,
0,
9.450124560941616e-16
],
[
-1.6680010024932987,
2.8890620042089568,
2.0427118345719901e-16
],
[
0,
0,
8.836528
]
] | [
41,
49,
16,
16
] | [
1,
1,
1
] | -1.116516 | 0 | 0 | 187 | 187 | [
"Nb",
"In",
"S"
] |
mp-22262 | mp-22262 | CoMoP | # generated using pymatgen
data_CoMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74476800
_cell_length_b 5.80852200
_cell_length_c 6.73931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoMoP
_chemical_formula_sum 'Co4 Mo4 P4'
_cell_volume 146.59064211
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.64029700 0.43281400 1
Co Co1 1 0.25000000 0.85970300 0.93281400 1
Co Co2 1 0.75000000 0.14029700 0.06718600 1
Co Co3 1 0.25000000 0.35970300 0.56718600 1
Mo Mo4 1 0.25000000 0.46787500 0.17010700 1
Mo Mo5 1 0.25000000 0.96787500 0.32989300 1
Mo Mo6 1 0.75000000 0.03212500 0.67010700 1
Mo Mo7 1 0.75000000 0.53212500 0.82989300 1
P P8 1 0.25000000 0.73382900 0.61938700 1
P P9 1 0.25000000 0.23382900 0.88061300 1
P P10 1 0.75000000 0.26617100 0.38061300 1
P P11 1 0.75000000 0.76617100 0.11938700 1
| # generated using pymatgen
data_CoMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74476800
_cell_length_b 5.80852200
_cell_length_c 6.73931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoMoP
_chemical_formula_sum 'Co4 Mo4 P4'
_cell_volume 146.59064211
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.64029700 0.56718600 1.0
Co Co1 1 0.25000000 0.85970300 0.06718600 1.0
Co Co2 1 0.75000000 0.14029700 0.93281400 1.0
Co Co3 1 0.25000000 0.35970300 0.43281400 1.0
Mo Mo4 1 0.25000000 0.46787500 0.82989300 1.0
Mo Mo5 1 0.25000000 0.96787500 0.67010700 1.0
Mo Mo6 1 0.75000000 0.03212500 0.32989300 1.0
Mo Mo7 1 0.75000000 0.53212500 0.17010700 1.0
P P8 1 0.25000000 0.73382900 0.38061300 1.0
P P9 1 0.25000000 0.23382900 0.11938700 1.0
P P10 1 0.75000000 0.26617100 0.61938700 1.0
P P11 1 0.75000000 0.76617100 0.88061300 1.0
| [
[
2.8085759999999995,
3.719179211034,
2.916869449596
],
[
0.9361919999999997,
4.993603788966,
6.286526449596001
],
[
2.808576,
0.814918211034,
0.4527875504040002
],
[
0.9361919999999999,
2.089342788966,
3.822444550404
],
[
0.9361919999999999,
2... | [
[
3.744768,
0,
2.293009072374718e-16
],
[
-3.5566939375384913e-16,
5.808522,
3.5566939375384913e-16
],
[
0,
0,
6.739314
]
] | [
27,
27,
27,
27,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.615223 | 0 | 0 | 62 | 62 | [
"Co",
"Mo",
"P"
] |
mp-11755 | mp-11755 | Lu6Sb2Mo | # generated using pymatgen
data_Lu6Sb2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99031545
_cell_length_b 7.99031545
_cell_length_c 4.30044900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999541
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6Sb2Mo
_chemical_formula_sum 'Lu6 Sb2 Mo1'
_cell_volume 237.77834685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60902800 0.00000000 0.50000000 1
Lu Lu1 1 0.39097200 0.39097200 0.50000000 1
Lu Lu2 1 0.00000000 0.60902800 0.50000000 1
Lu Lu3 1 0.00000000 0.23927100 0.00000000 1
Lu Lu4 1 0.76072900 0.76072900 0.00000000 1
Lu Lu5 1 0.23927100 0.00000000 0.00000000 1
Sb Sb6 1 0.66666700 0.33333300 0.00000000 1
Sb Sb7 1 0.33333300 0.66666700 0.00000000 1
Mo Mo8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Lu6Sb2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99031545
_cell_length_b 7.99031545
_cell_length_c 4.30044900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6Sb2Mo
_chemical_formula_sum 'Lu6 Sb2 Mo1'
_cell_volume 237.77833612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60902800 0.00000000 0.50000000 1.0
Lu Lu1 1 0.39097200 0.39097200 0.50000000 1.0
Lu Lu2 1 0.00000000 0.60902800 0.50000000 1.0
Lu Lu3 1 0.00000000 0.23927100 0.00000000 1.0
Lu Lu4 1 0.76072900 0.76072900 0.00000000 1.0
Lu Lu5 1 0.23927100 0.00000000 0.00000000 1.0
Sb Sb6 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.00000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.1502245000000006,
2.7054544903847177,
1.5619945893230887
],
[
2.150224500000002,
4.214361993621085,
-2.4331632565564116
],
[
2.1502245000000024,
6.919816484005798,
0.8711675585318798
],
[
2.649299279298334e-15,
6.919816484005799,
-2.083307511313771
]... | [
[
4.300449,
0,
2.633265551373218e-16
],
[
2.6492992792983343e-15,
6.9198164840058,
-3.9951582793507217
],
[
0,
0,
7.990315450000001
]
] | [
71,
71,
71,
71,
71,
71,
51,
51,
42
] | [
1,
1,
1
] | -0.530814 | 0 | 0 | 189 | 189 | [
"Lu",
"Sb",
"Mo"
] |
mp-1114296 | mp-1114296 | Cs2TaAuF6 | # generated using pymatgen
data_Cs2TaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38355244
_cell_length_b 7.38355244
_cell_length_c 7.38355244
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TaAuF6
_chemical_formula_sum 'Cs2 Ta1 Au1 F6'
_cell_volume 284.63027565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.81566400 0.18433600 0.18433600 1
F F5 1 0.18433600 0.18433600 0.81566400 1
F F6 1 0.18433600 0.81566400 0.81566400 1
F F7 1 0.18433600 0.81566400 0.18433600 1
F F8 1 0.81566400 0.18433600 0.81566400 1
F F9 1 0.81566400 0.81566400 0.18433600 1
| # generated using pymatgen
data_Cs2TaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44192000
_cell_length_b 10.44192000
_cell_length_c 10.44192000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TaAuF6
_chemical_formula_sum 'Cs8 Ta4 Au4 F24'
_cell_volume 1138.52110232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.18433600 0.00000000 1.0
F F17 1 0.68433600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.81566400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.68433600 1.0
F F20 1 0.00000000 0.50000000 0.31566400 1.0
F F21 1 0.81566400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.68433600 0.50000000 1.0
F F23 1 0.68433600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.31566400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.18433600 1.0
F F26 1 0.00000000 0.00000000 0.81566400 1.0
F F27 1 0.81566400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.18433600 0.50000000 1.0
F F29 1 0.18433600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.81566400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.18433600 1.0
F F32 1 0.50000000 0.50000000 0.81566400 1.0
F F33 1 0.31566400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.68433600 0.00000000 1.0
F F35 1 0.18433600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.31566400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.68433600 1.0
F F38 1 0.50000000 0.00000000 0.31566400 1.0
F F39 1 0.31566400 0.50000000 0.00000000 1.0
| [
[
2.131447994404859,
1.5071613305901441,
3.691776220000002
],
[
6.394343983214576,
4.521483991770427,
11.07532866
],
[
0,
0,
0
],
[
4.262895988809717,
3.014322661180285,
7.383552440000001
],
[
2.917253189398086,
4.917348958217911,
5.0528307... | [
[
6.3943439832145765,
0,
3.691776220000001
],
[
2.131447994404857,
6.0286453223605685,
3.6917762200000004
],
[
0,
0,
7.383552439999999
]
] | [
55,
55,
73,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.807799 | 1.1917 | 0.045889 | 225 | 225 | [
"Au",
"Cs",
"F",
"Ta"
] |
mp-976426 | mp-976426 | LiLuHg2 | # generated using pymatgen
data_LiLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96557959
_cell_length_b 4.96557959
_cell_length_c 4.96557959
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuHg2
_chemical_formula_sum 'Li1 Lu1 Hg2'
_cell_volume 86.57546719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02239000
_cell_length_b 7.02239000
_cell_length_c 7.02239000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuHg2
_chemical_formula_sum 'Li4 Lu4 Hg8'
_cell_volume 346.30186896
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.8668787129690108,
2.0271893787797497,
4.965579589999999
],
[
0,
0,
0
],
[
4.300318069453516,
3.0407840681696245,
7.448369384999998
],
[
1.4334393564845056,
1.0135946893898757,
2.4827897950000004
]
] | [
[
4.300318069453517,
0,
2.482789794999999
],
[
1.4334393564845047,
4.054378757559499,
2.482789794999999
],
[
0,
0,
4.965579589999999
]
] | [
3,
71,
80,
80
] | [
1,
1,
1
] | -0.411644 | 0 | 0.011159 | 225 | 225 | [
"Li",
"Lu",
"Hg"
] |
mp-1225364 | mp-1225364 | Eu2Ga7Ag | # generated using pymatgen
data_Eu2Ga7Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36279900
_cell_length_b 4.36279900
_cell_length_c 10.94046100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ga7Ag
_chemical_formula_sum 'Eu2 Ga7 Ag1'
_cell_volume 208.24090003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.74893600 1
Eu Eu1 1 0.00000000 0.50000000 0.25106400 1
Ga Ga2 1 0.00000000 0.50000000 0.86443200 1
Ga Ga3 1 0.50000000 0.00000000 0.36405800 1
Ga Ga4 1 0.50000000 0.00000000 0.13556800 1
Ga Ga5 1 0.00000000 0.50000000 0.63594200 1
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1
Ag Ag9 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Eu2Ga7Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36279900
_cell_length_b 4.36279900
_cell_length_c 10.94046100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ga7Ag
_chemical_formula_sum 'Eu2 Ga7 Ag1'
_cell_volume 208.24090003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.74893600 1.0
Eu Eu1 1 0.00000000 0.50000000 0.25106400 1.0
Ga Ga2 1 0.00000000 0.50000000 0.86443200 1.0
Ga Ga3 1 0.50000000 0.00000000 0.36405800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.13556800 1.0
Ga Ga5 1 0.00000000 0.50000000 0.63594200 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag9 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.1813995,
0,
8.193705099496002
],
[
-1.3357219576683183e-16,
2.1813995,
2.7467559005040005
],
[
-1.3357219576683183e-16,
2.1813995,
9.457284583152001
],
[
2.1813995,
0,
3.9829623507380005
],
[
2.1813995,
0,
1.4831764168480002
],
[
... | [
[
4.362799,
0,
2.6714439153366367e-16
],
[
-2.6714439153366367e-16,
4.362799,
2.6714439153366367e-16
],
[
0,
0,
10.940461
]
] | [
63,
63,
31,
31,
31,
31,
31,
31,
31,
47
] | [
1,
1,
1
] | -0.427319 | 0 | 0.001664 | 115 | 115 | [
"Ag",
"Eu",
"Ga"
] |
mp-1079727 | mp-1079727 | LuSnPt | # generated using pymatgen
data_LuSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49017900
_cell_length_b 7.49017900
_cell_length_c 3.93167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999113
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPt
_chemical_formula_sum 'Lu3 Sn3 Pt3'
_cell_volume 191.02593886
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.40137200 0.40137200 0.50000000 1
Lu Lu1 1 0.59862800 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.59862800 0.50000000 1
Sn Sn3 1 0.73798100 0.73798100 0.00000000 1
Sn Sn4 1 0.26201900 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.26201900 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LuSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49017900
_cell_length_b 7.49017900
_cell_length_c 3.93167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPt
_chemical_formula_sum 'Lu3 Sn3 Pt3'
_cell_volume 191.02592198
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.40137200 0.40137200 0.50000000 1.0
Lu Lu1 1 0.59862800 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.59862800 0.50000000 1.0
Sn Sn3 1 0.73798100 0.73798100 0.00000000 1.0
Sn Sn4 1 0.26201900 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.26201900 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.9658360000000015,
3.8831117905862484,
-2.241916038353245
],
[
1.9658360000000008,
2.603574082086343,
1.503173659732881
],
[
1.9658360000000024,
6.486685872672592,
0.7387403702036347
],
[
3.9316720000000003,
1.6996349456717998,
-0.9812848688221711
],
... | [
[
3.931672,
0,
2.407454765048636e-16
],
[
2.4834722491885928e-15,
6.486685872672592,
-3.745090504208365
],
[
0,
0,
7.490179
]
] | [
71,
71,
71,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.073292 | 0 | 0 | 189 | 189 | [
"Lu",
"Pt",
"Sn"
] |
mp-1221623 | mp-1221623 | MnSi2Pd3 | # generated using pymatgen
data_MnSi2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50508400
_cell_length_b 6.53176300
_cell_length_c 11.30639819
_cell_angle_alpha 89.65397013
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi2Pd3
_chemical_formula_sum 'Mn3 Si6 Pd9'
_cell_volume 258.84823320
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.89876800 0.50806000 1
Mn Mn1 1 0.50000000 0.40335300 0.99464500 1
Mn Mn2 1 0.50000000 0.79445000 0.79928800 1
Si Si3 1 0.00000000 0.00151100 0.67194600 1
Si Si4 1 0.00000000 0.50609300 0.17144400 1
Si Si5 1 0.00000000 0.49701900 0.83033600 1
Si Si6 1 0.00000000 0.00315400 0.32704100 1
Si Si7 1 0.50000000 0.99508000 0.00020800 1
Si Si8 1 0.50000000 0.48983200 0.50112600 1
Pd Pd9 1 0.50000000 0.30682700 0.30152800 1
Pd Pd10 1 0.50000000 0.30332800 0.69903600 1
Pd Pd11 1 0.50000000 0.80289000 0.19684000 1
Pd Pd12 1 0.00000000 0.72980600 0.99781800 1
Pd Pd13 1 0.00000000 0.22171600 0.49792200 1
Pd Pd14 1 0.00000000 0.63711500 0.62838300 1
Pd Pd15 1 0.00000000 0.14228900 0.12779800 1
Pd Pd16 1 0.00000000 0.12730800 0.87252200 1
Pd Pd17 1 0.00000000 0.63966000 0.37405800 1
| # generated using pymatgen
data_MnSi2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53176300
_cell_length_b 3.50508400
_cell_length_c 11.30639819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34602987
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi2Pd3
_chemical_formula_sum 'Mn3 Si6 Pd9'
_cell_volume 258.84823312
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.10123200 0.50000000 0.50806000 1.0
Mn Mn1 1 0.59664700 0.50000000 0.99464500 1.0
Mn Mn2 1 0.20555000 0.50000000 0.79928800 1.0
Si Si3 1 0.99848900 0.00000000 0.67194600 1.0
Si Si4 1 0.49390700 0.00000000 0.17144400 1.0
Si Si5 1 0.50298100 0.00000000 0.83033600 1.0
Si Si6 1 0.99684600 0.00000000 0.32704100 1.0
Si Si7 1 0.00492000 0.50000000 0.00020800 1.0
Si Si8 1 0.51016800 0.50000000 0.50112600 1.0
Pd Pd9 1 0.69317300 0.50000000 0.30152800 1.0
Pd Pd10 1 0.69667200 0.50000000 0.69903600 1.0
Pd Pd11 1 0.19711000 0.50000000 0.19684000 1.0
Pd Pd12 1 0.27019400 0.00000000 0.99781800 1.0
Pd Pd13 1 0.77828400 0.00000000 0.49792200 1.0
Pd Pd14 1 0.36288500 0.00000000 0.62838300 1.0
Pd Pd15 1 0.85771100 0.00000000 0.12779800 1.0
Pd Pd16 1 0.87269200 0.00000000 0.87252200 1.0
Pd Pd17 1 0.36034000 0.00000000 0.37405800 1.0
| [
[
1.7525419999999996,
5.870432507644006,
5.7797827539114595
],
[
1.7525419999999998,
2.6345581543354157,
11.26176366770345
],
[
1.7525419999999998,
5.189064481265222,
9.068407408784799
],
[
-6.043211841279544e-19,
0.009869313904200075,
7.597348643247385
... | [
[
3.505084,
0,
2.1462449506713007e-16
],
[
-3.9994783860222004e-16,
6.531643881006006,
0.03944743192910715
],
[
0,
0,
11.30639819
]
] | [
25,
25,
25,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.518228 | 0 | 0.064348 | 6 | 6 | [
"Mn",
"Pd",
"Si"
] |
mp-1208181 | mp-1208181 | Tl2PtI6 | # generated using pymatgen
data_Tl2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80818500
_cell_length_b 7.80818500
_cell_length_c 11.60767300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PtI6
_chemical_formula_sum 'Tl4 Pt2 I12'
_cell_volume 707.69374030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.25000000 1
Tl Tl1 1 0.00000000 0.50000000 0.75000000 1
Tl Tl2 1 0.50000000 0.00000000 0.25000000 1
Tl Tl3 1 0.50000000 0.00000000 0.75000000 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1
I I6 1 0.20446600 0.27893400 0.00000000 1
I I7 1 0.79553400 0.72106600 0.00000000 1
I I8 1 0.72106600 0.20446600 0.00000000 1
I I9 1 0.29553400 0.77893400 0.50000000 1
I I10 1 0.27893400 0.79553400 0.00000000 1
I I11 1 0.70446600 0.22106600 0.50000000 1
I I12 1 0.77893400 0.70446600 0.50000000 1
I I13 1 0.22106600 0.29553400 0.50000000 1
I I14 1 0.00000000 0.00000000 0.23306800 1
I I15 1 0.00000000 0.00000000 0.76693200 1
I I16 1 0.50000000 0.50000000 0.26693200 1
I I17 1 0.50000000 0.50000000 0.73306800 1
| # generated using pymatgen
data_Tl2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80818500
_cell_length_b 7.80818500
_cell_length_c 11.60767300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PtI6
_chemical_formula_sum 'Tl4 Pt2 I12'
_cell_volume 707.69374030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
I I6 1 0.20446600 0.27893400 0.00000000 1.0
I I7 1 0.79553400 0.72106600 0.00000000 1.0
I I8 1 0.72106600 0.20446600 0.00000000 1.0
I I9 1 0.29553400 0.77893400 0.50000000 1.0
I I10 1 0.27893400 0.79553400 0.00000000 1.0
I I11 1 0.70446600 0.22106600 0.50000000 1.0
I I12 1 0.77893400 0.70446600 0.50000000 1.0
I I13 1 0.22106600 0.29553400 0.50000000 1.0
I I14 1 0.00000000 0.00000000 0.23306800 1.0
I I15 1 0.00000000 0.00000000 0.76693200 1.0
I I16 1 0.50000000 0.50000000 0.26693200 1.0
I I17 1 0.50000000 0.50000000 0.73306800 1.0
| [
[
-2.390567191850094e-16,
3.9040925,
2.9019182500000005
],
[
-2.390567191850094e-16,
3.9040925,
8.70575475
],
[
3.9040925,
0,
2.9019182500000005
],
[
3.9040925,
0,
8.70575475
],
[
0,
0,
0
],
[
3.9040924999999995,
3.9040925,
... | [
[
7.808185,
0,
4.781134383700188e-16
],
[
-4.781134383700188e-16,
7.808185,
4.781134383700188e-16
],
[
0,
0,
11.607673
]
] | [
81,
81,
81,
81,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.638561 | 0.5825 | 0 | 128 | 128 | [
"I",
"Pt",
"Tl"
] |
mp-1220483 | mp-1220483 | Nb6TlS8 | # generated using pymatgen
data_Nb6TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74993577
_cell_length_b 9.74993577
_cell_length_c 3.39564400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6TlS8
_chemical_formula_sum 'Nb6 Tl1 S8'
_cell_volume 279.54794276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03971800 0.22181400 0.00000000 1
Nb Nb1 1 0.18209600 0.96028200 0.00000000 1
Nb Nb2 1 0.77818600 0.81790400 0.00000000 1
Nb Nb3 1 0.29062900 0.44472100 0.50000000 1
Nb Nb4 1 0.15409200 0.70937100 0.50000000 1
Nb Nb5 1 0.55527900 0.84590800 0.50000000 1
Tl Tl6 1 0.66666700 0.33333300 0.00000000 1
S S7 1 0.31836700 0.27484100 0.00000000 1
S S8 1 0.95647400 0.68163300 0.00000000 1
S S9 1 0.72515900 0.04352600 0.00000000 1
S S10 1 0.01110400 0.39198400 0.50000000 1
S S11 1 0.38088000 0.98889600 0.50000000 1
S S12 1 0.60801600 0.61912000 0.50000000 1
S S13 1 0.33333300 0.66666700 0.00000000 1
S S14 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Nb6TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74993577
_cell_length_b 9.74993577
_cell_length_c 3.39564400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6TlS8
_chemical_formula_sum 'Nb6 Tl1 S8'
_cell_volume 279.54793822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03971800 0.22181400 0.00000000 1.0
Nb Nb1 1 0.18209600 0.96028200 0.00000000 1.0
Nb Nb2 1 0.77818600 0.81790400 0.00000000 1.0
Nb Nb3 1 0.29062900 0.44472100 0.50000000 1.0
Nb Nb4 1 0.15409200 0.70937100 0.50000000 1.0
Nb Nb5 1 0.55527900 0.84590800 0.50000000 1.0
Tl Tl6 1 0.66666667 0.33333333 0.00000000 1.0
S S7 1 0.31836700 0.27484100 0.00000000 1.0
S S8 1 0.95647400 0.68163300 0.00000000 1.0
S S9 1 0.72515900 0.04352600 0.00000000 1.0
S S10 1 0.01110400 0.39198400 0.50000000 1.0
S S11 1 0.38088000 0.98889600 0.50000000 1.0
S S12 1 0.60801600 0.61912000 0.50000000 1.0
S S13 1 0.33333333 0.66666667 0.00000000 1.0
S S14 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
3.1043281694670208e-15,
8.108325626590128,
-2.9059198245057947
],
[
2.644059169202124e-15,
6.906129619518611,
3.600007598476745
],
[
7.170637881186548e-16,
1.8729291401239043,
-0.6940882278712516
],
[
1.6978220000000022,
5.989710374723118,
-1.95577390187... | [
[
3.395644,
0,
2.0792322778219576e-16
],
[
3.2327255633938997e-15,
8.443692193116322,
-4.874968111950151
],
[
0,
0,
9.74993577
]
] | [
41,
41,
41,
41,
41,
41,
81,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.300296 | 0 | 0 | 174 | 174 | [
"Nb",
"S",
"Tl"
] |
mp-22331 | mp-22331 | NdTiGe | # generated using pymatgen
data_NdTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13658800
_cell_length_b 4.13658800
_cell_length_c 7.92393300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiGe
_chemical_formula_sum 'Nd2 Ti2 Ge2'
_cell_volume 135.58927241
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.34670200 1
Nd Nd1 1 0.50000000 0.00000000 0.65329800 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.22657200 1
Ge Ge5 1 0.00000000 0.50000000 0.77342800 1
| # generated using pymatgen
data_NdTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13658800
_cell_length_b 4.13658800
_cell_length_c 7.92393300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiGe
_chemical_formula_sum 'Nd2 Ti2 Ge2'
_cell_volume 135.58927241
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.34670200 1.0
Nd Nd1 1 0.50000000 0.00000000 0.65329800 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.22657200 1.0
Ge Ge5 1 0.00000000 0.50000000 0.77342800 1.0
| [
[
-1.2664648133978377e-16,
2.068294,
2.747243418966
],
[
2.068294,
0,
5.176689581034
],
[
2.068294,
2.068294,
2.5329296267956755e-16
],
[
0,
0,
0
],
[
2.068294,
0,
1.795341347676
],
[
-1.2664648133978377e-16,
2.068294,
6.128... | [
[
4.136588,
0,
2.5329296267956755e-16
],
[
-2.5329296267956755e-16,
4.136588,
2.5329296267956755e-16
],
[
0,
0,
7.923933
]
] | [
60,
60,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.628882 | 0 | 0 | 129 | 129 | [
"Ge",
"Nd",
"Ti"
] |
mp-10240 | mp-10240 | ScNiP | # generated using pymatgen
data_ScNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73735400
_cell_length_b 6.33682400
_cell_length_c 7.09441100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNiP
_chemical_formula_sum 'Sc4 Ni4 P4'
_cell_volume 168.01661309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.47878800 0.81566600 1
Sc Sc1 1 0.25000000 0.02121200 0.31566600 1
Sc Sc2 1 0.75000000 0.97878800 0.68433400 1
Sc Sc3 1 0.25000000 0.52121200 0.18433400 1
Ni Ni4 1 0.25000000 0.64019500 0.56084900 1
Ni Ni5 1 0.25000000 0.14019500 0.93915100 1
Ni Ni6 1 0.75000000 0.85980500 0.06084900 1
Ni Ni7 1 0.75000000 0.35980500 0.43915100 1
P P8 1 0.25000000 0.76617800 0.88111400 1
P P9 1 0.25000000 0.26617800 0.61888600 1
P P10 1 0.75000000 0.23382200 0.11888600 1
P P11 1 0.75000000 0.73382200 0.38111400 1
| # generated using pymatgen
data_ScNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73735400
_cell_length_b 6.33682400
_cell_length_c 7.09441100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNiP
_chemical_formula_sum 'Sc4 Ni4 P4'
_cell_volume 168.01661309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.47878800 0.18433400 1.0
Sc Sc1 1 0.25000000 0.02121200 0.68433400 1.0
Sc Sc2 1 0.75000000 0.97878800 0.31566600 1.0
Sc Sc3 1 0.25000000 0.52121200 0.81566600 1.0
Ni Ni4 1 0.25000000 0.64019500 0.43915100 1.0
Ni Ni5 1 0.25000000 0.14019500 0.06084900 1.0
Ni Ni6 1 0.75000000 0.85980500 0.93915100 1.0
Ni Ni7 1 0.75000000 0.35980500 0.56084900 1.0
P P8 1 0.25000000 0.76617800 0.11888600 1.0
P P9 1 0.25000000 0.26617800 0.38111400 1.0
P P10 1 0.75000000 0.23382200 0.88111400 1.0
P P11 1 0.75000000 0.73382200 0.61888600 1.0
| [
[
2.8030155,
3.033995289312,
5.786669842726001
],
[
0.9343385,
0.134416710688,
2.239464342726
],
[
2.8030154999999994,
6.202407289312,
4.8549466572740005
],
[
0.9343384999999997,
3.302828710688,
1.3077411572740003
],
[
0.9343384999999997,
4.056... | [
[
3.737354,
0,
2.2884693066902783e-16
],
[
-3.8801856141800637e-16,
6.336824,
3.8801856141800637e-16
],
[
0,
0,
7.094411
]
] | [
21,
21,
21,
21,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.203479 | 0 | 0 | 62 | 62 | [
"Sc",
"Ni",
"P"
] |
mp-1079677 | mp-1079677 | GdSi2Ni | # generated using pymatgen
data_GdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24808178
_cell_length_b 8.24808178
_cell_length_c 3.96139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.04336246
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2Ni
_chemical_formula_sum 'Gd2 Si4 Ni2'
_cell_volume 126.34093394
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.89375600 0.10624400 0.75000000 1
Gd Gd1 1 0.10624400 0.89375600 0.25000000 1
Si Si2 1 0.53972700 0.46027300 0.75000000 1
Si Si3 1 0.46027300 0.53972700 0.25000000 1
Si Si4 1 0.24971800 0.75028200 0.75000000 1
Si Si5 1 0.75028200 0.24971800 0.25000000 1
Ni Ni6 1 0.67926200 0.32073800 0.75000000 1
Ni Ni7 1 0.32073800 0.67926200 0.25000000 1
| # generated using pymatgen
data_GdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98472600
_cell_length_b 16.00766600
_cell_length_c 3.96139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2Ni
_chemical_formula_sum 'Gd4 Si8 Ni4'
_cell_volume 252.68186805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.10624400 0.25000000 1.0
Gd Gd1 1 0.50000000 0.39375600 0.75000000 1.0
Gd Gd2 1 0.50000000 0.60624400 0.25000000 1.0
Gd Gd3 1 0.00000000 0.89375600 0.75000000 1.0
Si Si4 1 0.00000000 0.46027300 0.25000000 1.0
Si Si5 1 0.50000000 0.03972700 0.75000000 1.0
Si Si6 1 0.50000000 0.25028200 0.25000000 1.0
Si Si7 1 0.00000000 0.24971800 0.75000000 1.0
Si Si8 1 0.50000000 0.96027300 0.25000000 1.0
Si Si9 1 0.00000000 0.53972700 0.75000000 1.0
Si Si10 1 0.00000000 0.75028200 0.25000000 1.0
Si Si11 1 0.50000000 0.74971800 0.75000000 1.0
Ni Ni12 1 0.00000000 0.32073800 0.25000000 1.0
Ni Ni13 1 0.50000000 0.17926200 0.75000000 1.0
Ni Ni14 1 0.50000000 0.82073800 0.25000000 1.0
Ni Ni15 1 0.00000000 0.67926200 0.75000000 1.0
| [
[
0.9903475000000002,
0.4108165557239925,
1.650355434821552
],
[
2.9710425000000007,
3.4559105603860263,
5.635197012255294
],
[
0.9903475000000004,
1.7797500899133072,
7.149712426599343
],
[
2.9710425000000007,
2.086977026196713,
0.13584002047750532
],
... | [
[
3.96139,
0,
2.425651791837167e-16
],
[
6.218171455535343e-16,
3.8667271161100194,
-0.9625293329231526
],
[
0,
0,
8.24808178
]
] | [
64,
64,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.821496 | 0 | 0 | 63 | 63 | [
"Gd",
"Ni",
"Si"
] |
mp-22305 | mp-22305 | NaCu3(RuO3)4 | # generated using pymatgen
data_NaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44701354
_cell_length_b 6.44701354
_cell_length_c 6.44701354
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3(RuO3)4
_chemical_formula_sum 'Na1 Cu3 Ru4 O12'
_cell_volume 206.27844801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.00000000 1
Ru Ru6 1 0.50000000 0.50000000 0.50000000 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.17522100 0.68845000 0.86367100 1
O O9 1 0.82477900 0.31155000 0.13632900 1
O O10 1 0.82477900 0.68845000 0.51322900 1
O O11 1 0.13632900 0.82477900 0.31155000 1
O O12 1 0.68845000 0.86367100 0.17522100 1
O O13 1 0.31155000 0.48677100 0.17522100 1
O O14 1 0.48677100 0.17522100 0.31155000 1
O O15 1 0.31155000 0.13632900 0.82477900 1
O O16 1 0.17522100 0.31155000 0.48677100 1
O O17 1 0.86367100 0.17522100 0.68845000 1
O O18 1 0.68845000 0.51322900 0.82477900 1
O O19 1 0.51322900 0.82477900 0.68845000 1
| # generated using pymatgen
data_NaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44437001
_cell_length_b 7.44437001
_cell_length_c 7.44437001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3(RuO3)4
_chemical_formula_sum 'Na2 Cu6 Ru8 O24'
_cell_volume 412.55689702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru11 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru12 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru14 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.75000000 0.75000000 0.25000000 1.0
O O16 1 0.17522100 0.00000000 0.68845000 1.0
O O17 1 0.32477900 0.50000000 0.81155000 1.0
O O18 1 0.32477900 0.50000000 0.18845000 1.0
O O19 1 0.81155000 0.32477900 0.50000000 1.0
O O20 1 0.00000000 0.68845000 0.17522100 1.0
O O21 1 0.00000000 0.31155000 0.17522100 1.0
O O22 1 0.31155000 0.17522100 0.00000000 1.0
O O23 1 0.50000000 0.81155000 0.32477900 1.0
O O24 1 0.17522100 0.00000000 0.31155000 1.0
O O25 1 0.68845000 0.17522100 0.00000000 1.0
O O26 1 0.50000000 0.18845000 0.32477900 1.0
O O27 1 0.18845000 0.32477900 0.50000000 1.0
O O28 1 0.67522100 0.50000000 0.18845000 1.0
O O29 1 0.82477900 0.00000000 0.31155000 1.0
O O30 1 0.82477900 0.00000000 0.68845000 1.0
O O31 1 0.31155000 0.82477900 0.00000000 1.0
O O32 1 0.50000000 0.18845000 0.67522100 1.0
O O33 1 0.50000000 0.81155000 0.67522100 1.0
O O34 1 0.81155000 0.67522100 0.50000000 1.0
O O35 1 0.00000000 0.31155000 0.82477900 1.0
O O36 1 0.67522100 0.50000000 0.81155000 1.0
O O37 1 0.18845000 0.67522100 0.50000000 1.0
O O38 1 0.00000000 0.68845000 0.82477900 1.0
O O39 1 0.68845000 0.82477900 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.558726993419763,
2.631982256229444,
-7.146021552273396e-10
],
[
1.5195756644732543,
2.631982256229444,
-2.149004513571534
],
[
3.039151328946509,
1.99889118152656e-16,
2.1490045128569326
],
[
1.5195756644732543,
2.6319822562294... | [
[
6.078302657893018,
0,
-2.149004514286136
],
[
-3.0391513289465095,
5.263964512458888,
-2.149004512856933
],
[
0,
0,
6.447013540000001
]
] | [
11,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.328615 | 0 | 0.013058 | 204 | 204 | [
"Cu",
"Na",
"O",
"Ru"
] |
mp-756564 | mp-756564 | BaYCl5 | # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07486517
_cell_length_b 10.07486517
_cell_length_c 6.88046573
_cell_angle_alpha 89.12013232
_cell_angle_beta 89.12013232
_cell_angle_gamma 147.84525225
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCl5
_chemical_formula_sum 'Ba2 Y2 Cl10'
_cell_volume 371.11530113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32831800 0.67168200 0.75000000 1
Ba Ba1 1 0.67168200 0.32831800 0.25000000 1
Y Y2 1 0.07623200 0.92376800 0.75000000 1
Y Y3 1 0.92376800 0.07623200 0.25000000 1
Cl Cl4 1 0.72728400 0.79049800 0.59538900 1
Cl Cl5 1 0.79049800 0.72728400 0.09538900 1
Cl Cl6 1 0.80549600 0.17971000 0.99985800 1
Cl Cl7 1 0.62671700 0.37328300 0.75000000 1
Cl Cl8 1 0.82029000 0.19450400 0.50014200 1
Cl Cl9 1 0.17971000 0.80549600 0.49985800 1
Cl Cl10 1 0.37328300 0.62671700 0.25000000 1
Cl Cl11 1 0.19450400 0.82029000 0.00014200 1
Cl Cl12 1 0.20950200 0.27271600 0.90461100 1
Cl Cl13 1 0.27271600 0.20950200 0.40461100 1
| # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58017000
_cell_length_b 19.36164599
_cell_length_c 6.88046573
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.17866608
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCl5
_chemical_formula_sum 'Ba4 Y4 Cl20'
_cell_volume 742.23060117
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17168200 0.75000000 1.0
Ba Ba1 1 0.00000000 0.32831800 0.25000000 1.0
Ba Ba2 1 0.00000000 0.67168200 0.75000000 1.0
Ba Ba3 1 0.50000000 0.82831800 0.25000000 1.0
Y Y4 1 0.50000000 0.42376800 0.75000000 1.0
Y Y5 1 0.00000000 0.07623200 0.25000000 1.0
Y Y6 1 0.00000000 0.92376800 0.75000000 1.0
Y Y7 1 0.50000000 0.57623200 0.25000000 1.0
Cl Cl8 1 0.24110900 0.03160700 0.59538900 1.0
Cl Cl9 1 0.74110900 0.46839300 0.09538900 1.0
Cl Cl10 1 0.00739700 0.18710700 0.99985800 1.0
Cl Cl11 1 0.00000000 0.37328300 0.75000000 1.0
Cl Cl12 1 0.99260300 0.18710700 0.50014200 1.0
Cl Cl13 1 0.50739700 0.31289300 0.49985800 1.0
Cl Cl14 1 0.50000000 0.12671700 0.25000000 1.0
Cl Cl15 1 0.49260300 0.31289300 0.00014200 1.0
Cl Cl16 1 0.75889100 0.03160700 0.90461100 1.0
Cl Cl17 1 0.25889100 0.46839300 0.40461100 1.0
Cl Cl18 1 0.74110900 0.53160700 0.59538900 1.0
Cl Cl19 1 0.24110900 0.96839300 0.09538900 1.0
Cl Cl20 1 0.50739700 0.68710700 0.99985800 1.0
Cl Cl21 1 0.50000000 0.87328300 0.75000000 1.0
Cl Cl22 1 0.49260300 0.68710700 0.50014200 1.0
Cl Cl23 1 0.00739700 0.81289300 0.49985800 1.0
Cl Cl24 1 0.00000000 0.62671700 0.25000000 1.0
Cl Cl25 1 0.99260300 0.81289300 0.00014200 1.0
Cl Cl26 1 0.25889100 0.53160700 0.90461100 1.0
Cl Cl27 1 0.75889100 0.96839300 0.40461100 1.0
| [
[
3.8764549421049717,
5.152409996614738,
7.732742235094934
],
[
1.8520649574803498,
1.7174699988715791,
3.993124863342065
],
[
5.22812033217718,
5.152409996614738,
3.042837304493352
],
[
0.5003995674081433,
1.7174699988715791,
8.683029793943646
],
[
... | [
[
5.361921685742986,
0,
1.545345603832265
],
[
0.3665982138423358,
6.869879995486317,
0.10565632460473107
],
[
0,
0,
10.074865170000002
]
] | [
56,
56,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.803706 | 4.0239 | 0.036418 | 15 | 15 | [
"Ba",
"Cl",
"Y"
] |
mp-997182 | mp-997182 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803165
_cell_length_b 2.46803165
_cell_length_c 14.99756200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999050
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 79.11389877
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.25000000 1
C C1 1 0.00000000 0.00000000 0.75000000 1
C C2 1 0.33333300 0.66666700 0.25000000 1
C C3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803165
_cell_length_b 2.46803165
_cell_length_c 14.99756200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 79.11389148
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.25000000 1.0
C C1 1 0.00000000 0.00000000 0.75000000 1.0
C C2 1 0.33333333 0.66666667 0.25000000 1.0
C C3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
11.2481715
],
[
0,
0,
3.749390500000002
],
[
1.2340160021953508,
0.7124593346467437,
11.248171500000002
],
[
4.4172310286495875e-16,
1.424918669293487,
3.7493905000000023
]
] | [
[
2.468032004390702,
0,
6.991365660757815e-16
],
[
-1.2340160021953512,
2.137378003940231,
1.5112335301834304e-16
],
[
0,
0,
14.997562
]
] | [
6,
6,
6,
6
] | [
1,
1,
1
] | 0.007756 | 0.0001 | 0.007756 | 194 | 194 | [
"C"
] |
mp-1187863 | mp-1187863 | YTmZn2 | # generated using pymatgen
data_YTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03361316
_cell_length_b 5.03361316
_cell_length_c 5.03361316
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmZn2
_chemical_formula_sum 'Y1 Tm1 Zn2'
_cell_volume 90.18296537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11860400
_cell_length_b 7.11860400
_cell_length_c 7.11860400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmZn2
_chemical_formula_sum 'Y4 Tm4 Zn8'
_cell_volume 360.73186127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.906157912922442,
2.0549639674264033,
5.033613159999999
],
[
4.359236869383663,
3.082445951139605,
7.550419740000001
],
[
1.4530789564612212,
1.0274819837132012,
2.51680658
]
] | [
[
4.359236869383664,
0,
2.5168065800000003
],
[
1.4530789564612214,
4.109927934852807,
2.5168065800000003
],
[
0,
0,
5.03361316
]
] | [
39,
69,
30,
30
] | [
1,
1,
1
] | -0.360159 | 0 | 0.002023 | 225 | 225 | [
"Tm",
"Y",
"Zn"
] |
mp-1220345 | mp-1220345 | NbSnSb | # generated using pymatgen
data_NbSnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85027205
_cell_length_b 5.71221329
_cell_length_c 5.54599763
_cell_angle_alpha 74.94147132
_cell_angle_beta 53.63270851
_cell_angle_gamma 51.42582017
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnSb
_chemical_formula_sum 'Nb2 Sn2 Sb2'
_cell_volume 134.51985026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.75000000 0.75000000 1
Nb Nb1 1 0.25000000 0.25000000 0.25000000 1
Sn Sn2 1 0.34645800 0.65354200 0.34645800 1
Sn Sn3 1 0.65354200 0.34645800 0.65354200 1
Sb Sb4 1 0.15085700 0.15085700 0.84914300 1
Sb Sb5 1 0.84914300 0.84914300 0.15085700 1
| # generated using pymatgen
data_NbSnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73781200
_cell_length_b 9.49262200
_cell_length_c 9.87902000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnSb
_chemical_formula_sum 'Nb8 Sn8 Sb8'
_cell_volume 538.07940080
_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
Nb Nb0 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb1 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb3 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb4 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb5 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb6 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb7 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.50000000 0.15354200 0.00000000 1.0
Sn Sn9 1 0.50000000 0.84645800 0.00000000 1.0
Sn Sn10 1 0.50000000 0.65354200 0.50000000 1.0
Sn Sn11 1 0.50000000 0.34645800 0.50000000 1.0
Sn Sn12 1 0.00000000 0.15354200 0.50000000 1.0
Sn Sn13 1 0.00000000 0.84645800 0.50000000 1.0
Sn Sn14 1 0.00000000 0.65354200 0.00000000 1.0
Sn Sn15 1 0.00000000 0.34645800 0.00000000 1.0
Sb Sb16 1 0.50000000 0.00000000 0.34914300 1.0
Sb Sb17 1 0.00000000 0.00000000 0.15085700 1.0
Sb Sb18 1 0.50000000 0.50000000 0.84914300 1.0
Sb Sb19 1 0.00000000 0.50000000 0.65085700 1.0
Sb Sb20 1 0.00000000 0.00000000 0.84914300 1.0
Sb Sb21 1 0.50000000 0.00000000 0.65085700 1.0
Sb Sb22 1 0.00000000 0.50000000 0.34914300 1.0
Sb Sb23 1 0.50000000 0.50000000 0.15085700 1.0
| [
[
3.2523654953240047,
1.0993035390151722,
1.415225288717001
],
[
-0.9540100246171905,
3.2979106170455177,
1.415225288547506
],
[
-0.1425328848122158,
2.8737641339802162,
4.271331933580203
],
[
2.440888355519028,
1.5234500220804745,
4.271331933684303
],
... | [
[
5.355553255294603,
0,
-1.4408813561982505
],
[
-3.057197784587788,
4.3972141560606905,
-1.4408813565372416
],
[
0,
0,
5.71221329
]
] | [
41,
41,
50,
50,
51,
51
] | [
1,
1,
1
] | -0.252894 | 0 | 0.015905 | 69 | 69 | [
"Nb",
"Sb",
"Sn"
] |
mp-1221641 | mp-1221641 | MnFe3Si8 | # generated using pymatgen
data_MnFe3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71339600
_cell_length_b 2.71339600
_cell_length_c 20.59051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3Si8
_chemical_formula_sum 'Mn1 Fe3 Si8'
_cell_volume 151.59804165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.25059800 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.74940200 1
Si Si4 1 0.50000000 0.50000000 0.18171400 1
Si Si5 1 0.50000000 0.50000000 0.43178900 1
Si Si6 1 0.50000000 0.50000000 0.68182700 1
Si Si7 1 0.50000000 0.50000000 0.93225400 1
Si Si8 1 0.50000000 0.50000000 0.06774600 1
Si Si9 1 0.50000000 0.50000000 0.31817300 1
Si Si10 1 0.50000000 0.50000000 0.56821100 1
Si Si11 1 0.50000000 0.50000000 0.81828600 1
| # generated using pymatgen
data_MnFe3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71339600
_cell_length_b 2.71339600
_cell_length_c 20.59051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3Si8
_chemical_formula_sum 'Mn1 Fe3 Si8'
_cell_volume 151.59804165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.25059800 1.0
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.74940200 1.0
Si Si4 1 0.50000000 0.50000000 0.18171400 1.0
Si Si5 1 0.50000000 0.50000000 0.43178900 1.0
Si Si6 1 0.50000000 0.50000000 0.68182700 1.0
Si Si7 1 0.50000000 0.50000000 0.93225400 1.0
Si Si8 1 0.50000000 0.50000000 0.06774600 1.0
Si Si9 1 0.50000000 0.50000000 0.31817300 1.0
Si Si10 1 0.50000000 0.50000000 0.56821100 1.0
Si Si11 1 0.50000000 0.50000000 0.81828600 1.0
| [
[
0,
0,
0
],
[
0,
0,
5.159942128568
],
[
0,
0,
10.295258
],
[
0,
0,
15.430573871432001
],
[
1.356698,
1.356698,
3.741585024424
],
[
1.356698,
1.356698,
8.890758313124
],
[
1.356698,
1.356698,
14.039169752732
... | [
[
2.713396,
0,
1.6614758631096158e-16
],
[
-1.6614758631096158e-16,
2.713396,
1.6614758631096158e-16
],
[
0,
0,
20.590516
]
] | [
25,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.319053 | 0 | 0.066522 | 123 | 123 | [
"Fe",
"Mn",
"Si"
] |
mp-1102084 | mp-1102084 | DyTc2 | # generated using pymatgen
data_DyTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36478293
_cell_length_b 5.36478293
_cell_length_c 8.91487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998687
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTc2
_chemical_formula_sum 'Dy4 Tc8'
_cell_volume 222.20324791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.43630500 1
Dy Dy1 1 0.66666700 0.33333300 0.56369500 1
Dy Dy2 1 0.66666700 0.33333300 0.93630500 1
Dy Dy3 1 0.33333300 0.66666700 0.06369500 1
Tc Tc4 1 0.00000000 0.00000000 0.50000000 1
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1
Tc Tc6 1 0.82852400 0.17147600 0.25000000 1
Tc Tc7 1 0.82852400 0.65704800 0.25000000 1
Tc Tc8 1 0.34295200 0.17147600 0.25000000 1
Tc Tc9 1 0.17147600 0.82852400 0.75000000 1
Tc Tc10 1 0.17147600 0.34295200 0.75000000 1
Tc Tc11 1 0.65704800 0.82852400 0.75000000 1
| # generated using pymatgen
data_DyTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36478293
_cell_length_b 5.36478293
_cell_length_c 8.91487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTc2
_chemical_formula_sum 'Dy4 Tc8'
_cell_volume 222.20321809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.43630500 1.0
Dy Dy1 1 0.66666667 0.33333333 0.56369500 1.0
Dy Dy2 1 0.66666667 0.33333333 0.93630500 1.0
Dy Dy3 1 0.33333333 0.66666667 0.06369500 1.0
Tc Tc4 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc6 1 0.82852400 0.17147600 0.25000000 1.0
Tc Tc7 1 0.82852400 0.65704800 0.25000000 1.0
Tc Tc8 1 0.34295200 0.17147600 0.25000000 1.0
Tc Tc9 1 0.17147600 0.82852400 0.75000000 1.0
Tc Tc10 1 0.17147600 0.34295200 0.75000000 1.0
Tc Tc11 1 0.65704800 0.82852400 0.75000000 1.0
| [
[
2.682391997347072,
1.5486793319394496,
5.025272154210001
],
[
1.1337307391151894e-15,
3.0973586638788997,
3.889605845790001
],
[
1.1337307391151894e-15,
3.0973586638788997,
0.5678331542100002
],
[
2.682391997347072,
1.5486793319394496,
8.34704484579
],... | [
[
5.364783994694142,
0,
1.5197196199709489e-15
],
[
-2.6823919973470693,
4.646037995818349,
3.2849821216724293e-16
],
[
0,
0,
8.914878
]
] | [
66,
66,
66,
66,
43,
43,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.182463 | 0 | 0 | 194 | 194 | [
"Dy",
"Tc"
] |
mp-1189125 | mp-1189125 | Lu2Se3 | # generated using pymatgen
data_Lu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31727015
_cell_length_b 12.71351055
_cell_length_c 6.95325029
_cell_angle_alpha 79.36416789
_cell_angle_beta 69.76176787
_cell_angle_gamma 30.87406424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Se3
_chemical_formula_sum 'Lu8 Se12'
_cell_volume 551.16785505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33387200 0.33387200 0.16612800 1
Lu Lu1 1 0.16612800 0.16612800 0.33387200 1
Lu Lu2 1 0.91612800 0.91612800 0.08387200 1
Lu Lu3 1 0.08387200 0.08387200 0.91612800 1
Lu Lu4 1 0.99718800 0.99718800 0.50281200 1
Lu Lu5 1 0.50281200 0.50281200 0.99718800 1
Lu Lu6 1 0.25281200 0.25281200 0.74718800 1
Lu Lu7 1 0.74718800 0.74718800 0.25281200 1
Se Se8 1 0.00513400 0.49486600 0.49486600 1
Se Se9 1 0.49486600 0.00513400 0.00513400 1
Se Se10 1 0.24486600 0.75513400 0.75513400 1
Se Se11 1 0.75513400 0.24486600 0.24486600 1
Se Se12 1 0.66357200 0.17375300 0.83967300 1
Se Se13 1 0.83967300 0.32300200 0.66357200 1
Se Se14 1 0.32300200 0.83967300 0.17375300 1
Se Se15 1 0.17375300 0.66357200 0.32300200 1
Se Se16 1 0.58642800 0.07624700 0.41032700 1
Se Se17 1 0.41032700 0.92699800 0.58642800 1
Se Se18 1 0.92699800 0.41032700 0.07624700 1
Se Se19 1 0.07624700 0.58642800 0.92699800 1
| # generated using pymatgen
data_Lu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07853400
_cell_length_b 11.31936600
_cell_length_c 24.10955600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Se3
_chemical_formula_sum 'Lu32 Se48'
_cell_volume 2204.67142074
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.33387200 1.0
Lu Lu1 1 0.25000000 0.25000000 0.16612800 1.0
Lu Lu2 1 0.50000000 0.00000000 0.41612800 1.0
Lu Lu3 1 0.00000000 0.00000000 0.08387200 1.0
Lu Lu4 1 0.25000000 0.75000000 0.49718800 1.0
Lu Lu5 1 0.25000000 0.75000000 0.00281200 1.0
Lu Lu6 1 0.00000000 0.00000000 0.25281200 1.0
Lu Lu7 1 0.50000000 0.00000000 0.24718800 1.0
Lu Lu8 1 0.25000000 0.75000000 0.83387200 1.0
Lu Lu9 1 0.25000000 0.75000000 0.66612800 1.0
Lu Lu10 1 0.50000000 0.50000000 0.91612800 1.0
Lu Lu11 1 0.00000000 0.50000000 0.58387200 1.0
Lu Lu12 1 0.25000000 0.25000000 0.99718800 1.0
Lu Lu13 1 0.25000000 0.25000000 0.50281200 1.0
Lu Lu14 1 0.00000000 0.50000000 0.75281200 1.0
Lu Lu15 1 0.50000000 0.50000000 0.74718800 1.0
Lu Lu16 1 0.75000000 0.25000000 0.83387200 1.0
Lu Lu17 1 0.75000000 0.25000000 0.66612800 1.0
Lu Lu18 1 0.00000000 0.00000000 0.91612800 1.0
Lu Lu19 1 0.50000000 0.00000000 0.58387200 1.0
Lu Lu20 1 0.75000000 0.75000000 0.99718800 1.0
Lu Lu21 1 0.75000000 0.75000000 0.50281200 1.0
Lu Lu22 1 0.50000000 0.00000000 0.75281200 1.0
Lu Lu23 1 0.00000000 0.00000000 0.74718800 1.0
Lu Lu24 1 0.75000000 0.75000000 0.33387200 1.0
Lu Lu25 1 0.75000000 0.75000000 0.16612800 1.0
Lu Lu26 1 0.00000000 0.50000000 0.41612800 1.0
Lu Lu27 1 0.50000000 0.50000000 0.08387200 1.0
Lu Lu28 1 0.75000000 0.25000000 0.49718800 1.0
Lu Lu29 1 0.75000000 0.25000000 0.00281200 1.0
Lu Lu30 1 0.50000000 0.50000000 0.25281200 1.0
Lu Lu31 1 0.00000000 0.50000000 0.24718800 1.0
Se Se32 1 0.49486600 0.25000000 0.25000000 1.0
Se Se33 1 0.00513400 0.25000000 0.25000000 1.0
Se Se34 1 0.75513400 0.00000000 0.00000000 1.0
Se Se35 1 0.24486600 0.00000000 0.00000000 1.0
Se Se36 1 0.00671300 0.25162250 0.41866250 1.0
Se Se37 1 0.49328700 0.25162250 0.08133750 1.0
Se Se38 1 0.50671300 0.74837750 0.08133750 1.0
Se Se39 1 0.99328700 0.74837750 0.41866250 1.0
Se Se40 1 0.74328700 0.99837750 0.33133750 1.0
Se Se41 1 0.75671300 0.99837750 0.16866250 1.0
Se Se42 1 0.24328700 0.00162250 0.16866250 1.0
Se Se43 1 0.25671300 0.00162250 0.33133750 1.0
Se Se44 1 0.49486600 0.75000000 0.75000000 1.0
Se Se45 1 0.00513400 0.75000000 0.75000000 1.0
Se Se46 1 0.75513400 0.50000000 0.50000000 1.0
Se Se47 1 0.24486600 0.50000000 0.50000000 1.0
Se Se48 1 0.00671300 0.75162250 0.91866250 1.0
Se Se49 1 0.49328700 0.75162250 0.58133750 1.0
Se Se50 1 0.50671300 0.24837750 0.58133750 1.0
Se Se51 1 0.99328700 0.24837750 0.91866250 1.0
Se Se52 1 0.74328700 0.49837750 0.83133750 1.0
Se Se53 1 0.75671300 0.49837750 0.66866250 1.0
Se Se54 1 0.24328700 0.50162250 0.66866250 1.0
Se Se55 1 0.25671300 0.50162250 0.83133750 1.0
Se Se56 1 0.99486600 0.25000000 0.75000000 1.0
Se Se57 1 0.50513400 0.25000000 0.75000000 1.0
Se Se58 1 0.25513400 0.00000000 0.50000000 1.0
Se Se59 1 0.74486600 0.00000000 0.50000000 1.0
Se Se60 1 0.50671300 0.25162250 0.91866250 1.0
Se Se61 1 0.99328700 0.25162250 0.58133750 1.0
Se Se62 1 0.00671300 0.74837750 0.58133750 1.0
Se Se63 1 0.49328700 0.74837750 0.91866250 1.0
Se Se64 1 0.24328700 0.99837750 0.83133750 1.0
Se Se65 1 0.25671300 0.99837750 0.66866250 1.0
Se Se66 1 0.74328700 0.00162250 0.66866250 1.0
Se Se67 1 0.75671300 0.00162250 0.83133750 1.0
Se Se68 1 0.99486600 0.75000000 0.25000000 1.0
Se Se69 1 0.50513400 0.75000000 0.25000000 1.0
Se Se70 1 0.25513400 0.50000000 0.00000000 1.0
Se Se71 1 0.74486600 0.50000000 0.00000000 1.0
Se Se72 1 0.50671300 0.75162250 0.41866250 1.0
Se Se73 1 0.99328700 0.75162250 0.08133750 1.0
Se Se74 1 0.00671300 0.24837750 0.08133750 1.0
Se Se75 1 0.49328700 0.24837750 0.41866250 1.0
Se Se76 1 0.24328700 0.49837750 0.33133750 1.0
Se Se77 1 0.25671300 0.49837750 0.16866250 1.0
Se Se78 1 0.74328700 0.50162250 0.16866250 1.0
Se Se79 1 0.75671300 0.50162250 0.33133750 1.0
| [
[
0.16291362849730448,
5.290002597024559,
6.990765034755492
],
[
-0.5572110132756194,
4.225851029835246,
3.1560778998541137
],
[
3.9329355912470496,
5.811826634311879,
8.229499367033874
],
[
0.36006232088646173,
0.5320757835946575,
1.9173435674506891
],
... | [
[
6.833794252978583,
0,
-1.2833338078827587
],
[
-2.5407963408450707,
6.343902417906537,
-1.2833338076326766
],
[
0,
0,
12.71351055
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.132288 | 1.3601 | 0 | 70 | 70 | [
"Lu",
"Se"
] |
mp-865978 | mp-865978 | YbPrHg2 | # generated using pymatgen
data_YbPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38979416
_cell_length_b 5.38979416
_cell_length_c 5.38979416
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrHg2
_chemical_formula_sum 'Yb1 Pr1 Hg2'
_cell_volume 110.71374482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62232000
_cell_length_b 7.62232000
_cell_length_c 7.62232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrHg2
_chemical_formula_sum 'Yb4 Pr4 Hg8'
_cell_volume 442.85497919
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.1117991091526735,
2.2003742517721117,
5.389794160000001
],
[
4.667698663729009,
3.300561377658168,
8.084691240000001
],
[
1.555899554576338,
1.1001871258860552,
2.6948970800000014
]
] | [
[
4.667698663729009,
0,
2.6948970800000005
],
[
1.5558995545763363,
4.400748503544224,
2.69489708
],
[
0,
0,
5.38979416
]
] | [
70,
59,
80,
80
] | [
1,
1,
1
] | -0.575226 | 0 | 0 | 225 | 225 | [
"Yb",
"Pr",
"Hg"
] |
mp-141 | mp-141 | Yb | # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85287197
_cell_length_b 3.85287197
_cell_length_c 6.37704700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999956
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_chemical_formula_sum Yb2
_cell_volume 81.98216970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Yb Yb1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85287197
_cell_length_b 3.85287197
_cell_length_c 6.37704700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_chemical_formula_sum Yb2
_cell_volume 81.98216915
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.25000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
1.92643599781195,
1.1122283320506705,
4.782785250000001
],
[
-7.347038531492546e-16,
2.224456664101342,
1.5942617499999998
]
] | [
[
3.8528719956239,
0,
1.09142980794329e-15
],
[
-1.9264359978119512,
3.3366849961520124,
2.3592036627925286e-16
],
[
0,
0,
6.377047
]
] | [
70,
70
] | [
1,
1,
1
] | 0.013678 | 0 | 0.013678 | 194 | 194 | [
"Yb"
] |
mp-21499 | mp-21499 | YbInPd | # generated using pymatgen
data_YbInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62356752
_cell_length_b 7.62356752
_cell_length_c 4.01955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999583
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbInPd
_chemical_formula_sum 'Yb3 In3 Pd3'
_cell_volume 202.31372372
_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
Yb Yb0 1 0.00000000 0.59218600 0.50000000 1
Yb Yb1 1 0.59218600 0.00000000 0.50000000 1
Yb Yb2 1 0.40781400 0.40781400 0.50000000 1
In In3 1 0.00000000 0.25834100 0.00000000 1
In In4 1 0.25834100 0.00000000 0.00000000 1
In In5 1 0.74165900 0.74165900 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_YbInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62356752
_cell_length_b 7.62356752
_cell_length_c 4.01955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbInPd
_chemical_formula_sum 'Yb3 In3 Pd3'
_cell_volume 202.31371527
_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
Yb Yb0 1 0.00000000 0.59218600 0.50000000 1.0
Yb Yb1 1 0.59218600 0.00000000 0.50000000 1.0
Yb Yb2 1 0.40781400 0.40781400 0.50000000 1.0
In In3 1 0.00000000 0.25834100 0.00000000 1.0
In In4 1 0.25834100 0.00000000 0.00000000 1.0
In In5 1 0.74165900 0.74165900 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
2.0097784999999995,
1.953758271491019e-16,
4.514569955398718
],
[
2.0097785000000004,
2.6924709843854315,
1.5544985863419902
],
[
2.0097785000000012,
3.9097324328229806,
-2.2572852622505755
],
[
2.646467913671936e-32,
5.779821391968138e-17,
1.96948005668... | [
[
4.019557,
0,
2.4612688070201687e-16
],
[
2.527698934707267e-15,
6.602203417208412,
-3.811784240509866
],
[
0,
0,
7.623567519999999
]
] | [
70,
70,
70,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.77378 | 0 | 0 | 189 | 189 | [
"In",
"Pd",
"Yb"
] |
mp-1209918 | mp-1209918 | NaY(Pd3O4)2 | # generated using pymatgen
data_NaY(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83178800
_cell_length_b 5.83178800
_cell_length_c 5.83178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaY(Pd3O4)2
_chemical_formula_sum 'Na1 Y1 Pd6 O8'
_cell_volume 198.33765938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25180200 0.00000000 0.50000000 1
Pd Pd3 1 0.74819800 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.25180200 0.00000000 1
Pd Pd5 1 0.50000000 0.74819800 0.00000000 1
Pd Pd6 1 0.00000000 0.50000000 0.25180200 1
Pd Pd7 1 0.00000000 0.50000000 0.74819800 1
O O8 1 0.24187700 0.24187700 0.24187700 1
O O9 1 0.75812300 0.75812300 0.75812300 1
O O10 1 0.75812300 0.75812300 0.24187700 1
O O11 1 0.75812300 0.24187700 0.75812300 1
O O12 1 0.24187700 0.24187700 0.75812300 1
O O13 1 0.24187700 0.75812300 0.24187700 1
O O14 1 0.24187700 0.75812300 0.75812300 1
O O15 1 0.75812300 0.24187700 0.24187700 1
| # generated using pymatgen
data_NaY(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83178800
_cell_length_b 5.83178800
_cell_length_c 5.83178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaY(Pd3O4)2
_chemical_formula_sum 'Na1 Y1 Pd6 O8'
_cell_volume 198.33765938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.25180200 0.00000000 0.50000000 1.0
Pd Pd3 1 0.74819800 0.00000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.25180200 0.00000000 1.0
Pd Pd5 1 0.50000000 0.74819800 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25180200 1.0
Pd Pd7 1 0.00000000 0.50000000 0.74819800 1.0
O O8 1 0.24187700 0.24187700 0.24187700 1.0
O O9 1 0.75812300 0.75812300 0.75812300 1.0
O O10 1 0.75812300 0.75812300 0.24187700 1.0
O O11 1 0.75812300 0.24187700 0.75812300 1.0
O O12 1 0.24187700 0.24187700 0.75812300 1.0
O O13 1 0.24187700 0.75812300 0.24187700 1.0
O O14 1 0.24187700 0.75812300 0.75812300 1.0
O O15 1 0.75812300 0.24187700 0.24187700 1.0
| [
[
2.915894,
2.915894,
2.9158940000000007
],
[
0,
0,
0
],
[
1.4684558819760003,
0,
2.915894
],
[
4.363332118024,
0,
2.9158940000000007
],
[
2.915894,
1.4684558819760003,
2.684640024651992e-16
],
[
2.9158939999999998,
4.3633321180... | [
[
5.831788,
0,
3.5709402537529724e-16
],
[
-3.5709402537529724e-16,
5.831788,
3.5709402537529724e-16
],
[
0,
0,
5.831788
]
] | [
11,
39,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.436276 | 0.0605 | 0 | 200 | 200 | [
"Na",
"O",
"Pd",
"Y"
] |
mp-1103746 | mp-1103746 | GdGePt | # generated using pymatgen
data_GdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42656800
_cell_length_b 7.14871200
_cell_length_c 7.65022700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGePt
_chemical_formula_sum 'Gd4 Ge4 Pt4'
_cell_volume 242.08577057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.49798600 0.20359800 1
Gd Gd1 1 0.75000000 0.99798600 0.29640200 1
Gd Gd2 1 0.25000000 0.50201400 0.79640200 1
Gd Gd3 1 0.25000000 0.00201400 0.70359800 1
Ge Ge4 1 0.75000000 0.81285300 0.91241000 1
Ge Ge5 1 0.75000000 0.31285300 0.58759000 1
Ge Ge6 1 0.25000000 0.18714700 0.08759000 1
Ge Ge7 1 0.25000000 0.68714700 0.41241000 1
Pt Pt8 1 0.75000000 0.20518200 0.91620700 1
Pt Pt9 1 0.75000000 0.70518200 0.58379300 1
Pt Pt10 1 0.25000000 0.79481800 0.08379300 1
Pt Pt11 1 0.25000000 0.29481800 0.41620700 1
| # generated using pymatgen
data_GdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42656800
_cell_length_b 7.14871200
_cell_length_c 7.65022700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGePt
_chemical_formula_sum 'Gd4 Ge4 Pt4'
_cell_volume 242.08577057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.49798600 0.79640200 1.0
Gd Gd1 1 0.75000000 0.99798600 0.70359800 1.0
Gd Gd2 1 0.25000000 0.50201400 0.20359800 1.0
Gd Gd3 1 0.25000000 0.00201400 0.29640200 1.0
Ge Ge4 1 0.75000000 0.81285300 0.08759000 1.0
Ge Ge5 1 0.75000000 0.31285300 0.41241000 1.0
Ge Ge6 1 0.25000000 0.18714700 0.91241000 1.0
Ge Ge7 1 0.25000000 0.68714700 0.58759000 1.0
Pt Pt8 1 0.75000000 0.20518200 0.08379300 1.0
Pt Pt9 1 0.75000000 0.70518200 0.41620700 1.0
Pt Pt10 1 0.25000000 0.79481800 0.91620700 1.0
Pt Pt11 1 0.25000000 0.29481800 0.58379300 1.0
| [
[
3.3199259999999997,
3.5599584940319997,
1.5575709167460003
],
[
3.3199259999999993,
7.134314494032,
2.267542583254001
],
[
1.1066419999999997,
3.5887535059679996,
6.092656083254001
],
[
1.106642,
0.014397505968000001,
5.382684416746
],
[
3.319925... | [
[
4.426568,
0,
2.71049116620405e-16
],
[
-4.377323634413137e-16,
7.148712,
4.377323634413137e-16
],
[
0,
0,
7.650227
]
] | [
64,
64,
64,
64,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.108971 | 0 | 0 | 62 | 62 | [
"Gd",
"Ge",
"Pt"
] |
mp-1228631 | mp-1228631 | B4OsW | # generated using pymatgen
data_B4OsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92974647
_cell_length_b 2.92974647
_cell_length_c 7.56092700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001051
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4OsW
_chemical_formula_sum 'B4 Os1 W1'
_cell_volume 56.20380375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.70758400 1
B B1 1 0.00000000 0.00000000 0.79864500 1
B B2 1 0.00000000 0.00000000 0.20135500 1
B B3 1 0.33333300 0.66666700 0.29241600 1
Os Os4 1 0.33333300 0.66666700 0.00000000 1
W W5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_B4OsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92974647
_cell_length_b 2.92974647
_cell_length_c 7.56092700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4OsW
_chemical_formula_sum 'B4 Os1 W1'
_cell_volume 56.20380988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.70758400 1.0
B B1 1 0.00000000 0.00000000 0.79864500 1.0
B B2 1 0.00000000 0.00000000 0.20135500 1.0
B B3 1 0.33333333 0.66666667 0.29241600 1.0
Os Os4 1 0.33333333 0.66666667 0.00000000 1.0
W W5 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.4648730022922916,
0.8457450013405425,
2.2109360296320015
],
[
0,
0,
1.5224304560850006
],
[
0,
0,
6.0384965439150005
],
[
1.4648730022922916,
0.8457450013405425,
5.349990970368001
],
[
1.4648730022922916,
0.8457450013405425,
7.560927000... | [
[
2.9297460045845822,
0,
8.299294974601354e-16
],
[
-1.4648730022922907,
2.5372350040216283,
1.7939523183993786e-16
],
[
0,
0,
7.560927
]
] | [
5,
5,
5,
5,
76,
74
] | [
1,
1,
1
] | -0.289115 | 0 | 0 | 187 | 187 | [
"B",
"Os",
"W"
] |
mp-754667 | mp-754667 | BaSr2I6 | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97438341
_cell_length_b 8.97438341
_cell_length_c 11.92077604
_cell_angle_alpha 87.08173987
_cell_angle_beta 87.08173987
_cell_angle_gamma 119.30135244
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba2 Sr4 I12'
_cell_volume 832.99638107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03158000 0.96842000 0.75000000 1
Ba Ba1 1 0.96842000 0.03158000 0.25000000 1
Sr Sr2 1 0.39419000 0.70434400 0.44491500 1
Sr Sr3 1 0.29565600 0.60581000 0.05508500 1
Sr Sr4 1 0.70434400 0.39419000 0.94491500 1
Sr Sr5 1 0.60581000 0.29565600 0.55508500 1
I I6 1 0.61027200 0.69665100 0.86603400 1
I I7 1 0.45236800 0.06631000 0.80535400 1
I I8 1 0.24247800 0.97788700 0.46685800 1
I I9 1 0.02211300 0.75752200 0.03314200 1
I I10 1 0.93369000 0.54763200 0.69464600 1
I I11 1 0.30334900 0.38972800 0.63396600 1
I I12 1 0.69665100 0.61027200 0.36603400 1
I I13 1 0.06631000 0.45236800 0.30535400 1
I I14 1 0.97788700 0.24247800 0.96685800 1
I I15 1 0.75752200 0.02211300 0.53314200 1
I I16 1 0.54763200 0.93369000 0.19464600 1
I I17 1 0.38972800 0.30334900 0.13396600 1
| # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06898600
_cell_length_b 15.48908400
_cell_length_c 11.92077604
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.78295375
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba4 Sr8 I24'
_cell_volume 1665.99276241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46842000 0.75000000 1.0
Ba Ba1 1 0.50000000 0.53158000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.96842000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.03158000 0.25000000 1.0
Sr Sr4 1 0.45073300 0.15507700 0.44491500 1.0
Sr Sr5 1 0.54926700 0.15507700 0.05508500 1.0
Sr Sr6 1 0.45073300 0.84492300 0.94491500 1.0
Sr Sr7 1 0.54926700 0.84492300 0.55508500 1.0
Sr Sr8 1 0.95073300 0.65507700 0.44491500 1.0
Sr Sr9 1 0.04926700 0.65507700 0.05508500 1.0
Sr Sr10 1 0.95073300 0.34492300 0.94491500 1.0
Sr Sr11 1 0.04926700 0.34492300 0.55508500 1.0
I I12 1 0.34653850 0.04318950 0.86603400 1.0
I I13 1 0.74066100 0.80697100 0.80535400 1.0
I I14 1 0.38981750 0.36770450 0.46685800 1.0
I I15 1 0.61018250 0.36770450 0.03314200 1.0
I I16 1 0.25933900 0.80697100 0.69464600 1.0
I I17 1 0.65346150 0.04318950 0.63396600 1.0
I I18 1 0.34653850 0.95681050 0.36603400 1.0
I I19 1 0.74066100 0.19302900 0.30535400 1.0
I I20 1 0.38981750 0.63229550 0.96685800 1.0
I I21 1 0.61018250 0.63229550 0.53314200 1.0
I I22 1 0.25933900 0.19302900 0.19464600 1.0
I I23 1 0.65346150 0.95681050 0.13396600 1.0
I I24 1 0.84653850 0.54318950 0.86603400 1.0
I I25 1 0.24066100 0.30697100 0.80535400 1.0
I I26 1 0.88981750 0.86770450 0.46685800 1.0
I I27 1 0.11018250 0.86770450 0.03314200 1.0
I I28 1 0.75933900 0.30697100 0.69464600 1.0
I I29 1 0.15346150 0.54318950 0.63396600 1.0
I I30 1 0.84653850 0.45681050 0.36603400 1.0
I I31 1 0.24066100 0.69302900 0.30535400 1.0
I I32 1 0.88981750 0.13229550 0.96685800 1.0
I I33 1 0.11018250 0.13229550 0.53314200 1.0
I I34 1 0.75933900 0.69302900 0.19464600 1.0
I I35 1 0.15346150 0.45681050 0.13396600 1.0
| [
[
8.540083912351996,
0.24621225054994836,
8.483685143303202
],
[
-3.998423652453656,
7.550249134818892,
2.5232971233032013
],
[
4.122600403132057,
2.30507058735261,
4.891855062973584
],
[
4.570108355180881,
3.073287113498543,
0.15473918363281966
],
[
... | [
[
8.962745272772734,
0,
-0.4568968866967981
],
[
-4.421085012874395,
7.79646138536884,
-0.4568968866967981
],
[
0,
0,
11.92077604
]
] | [
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.961959 | 3.6174 | 0.029727 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-643101 | mp-643101 | Rb2H6Pt | # generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07980451
_cell_length_b 6.07980451
_cell_length_c 6.07980451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H6Pt
_chemical_formula_sum 'Rb2 H6 Pt1'
_cell_volume 158.91095900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H2 1 0.80734000 0.80734000 0.19266000 1
H H3 1 0.19266000 0.80734000 0.19266000 1
H H4 1 0.80734000 0.19266000 0.19266000 1
H H5 1 0.19266000 0.19266000 0.80734000 1
H H6 1 0.80734000 0.19266000 0.80734000 1
H H7 1 0.19266000 0.80734000 0.80734000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59814199
_cell_length_b 8.59814199
_cell_length_c 8.59814199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H6Pt
_chemical_formula_sum 'Rb8 H24 Pt4'
_cell_volume 635.64383483
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H8 1 0.80734000 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.69266000 1.0
H H10 1 0.00000000 0.19266000 0.00000000 1.0
H H11 1 0.69266000 0.50000000 0.00000000 1.0
H H12 1 0.00000000 0.50000000 0.30734000 1.0
H H13 1 0.00000000 0.80734000 0.00000000 1.0
H H14 1 0.80734000 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.00000000 0.19266000 1.0
H H16 1 0.00000000 0.69266000 0.50000000 1.0
H H17 1 0.69266000 0.00000000 0.50000000 1.0
H H18 1 0.00000000 0.00000000 0.80734000 1.0
H H19 1 0.00000000 0.30734000 0.50000000 1.0
H H20 1 0.30734000 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.50000000 0.19266000 1.0
H H22 1 0.50000000 0.19266000 0.50000000 1.0
H H23 1 0.19266000 0.50000000 0.50000000 1.0
H H24 1 0.50000000 0.50000000 0.80734000 1.0
H H25 1 0.50000000 0.80734000 0.50000000 1.0
H H26 1 0.30734000 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.00000000 0.69266000 1.0
H H28 1 0.50000000 0.69266000 0.00000000 1.0
H H29 1 0.19266000 0.00000000 0.00000000 1.0
H H30 1 0.50000000 0.00000000 0.30734000 1.0
H H31 1 0.50000000 0.30734000 0.00000000 1.0
Pt Pt32 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt33 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt34 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.7550883852344004,
1.2410348987809914,
3.039902255
],
[
5.265265155703202,
3.723104696342975,
9.119706764999998
],
[
5.667812227740563,
4.007748460727383,
6.079804510000001
],
[
2.4313590418329203,
4.007748460727383,
7.948371628103399
],
[
2.431... | [
[
5.265265155703202,
0,
3.039902254999999
],
[
1.7550883852344001,
4.964139595123967,
3.0399022550000003
],
[
0,
0,
6.079804509999999
]
] | [
37,
37,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | -0.381177 | 4.2083 | 0 | 225 | 225 | [
"Rb",
"H",
"Pt"
] |
mp-18862 | mp-18862 | La2CoIrO6 | # generated using pymatgen
data_La2CoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66410300
_cell_length_b 5.51452100
_cell_length_c 9.60351992
_cell_angle_alpha 54.82511388
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoIrO6
_chemical_formula_sum 'La4 Co2 Ir2 O12'
_cell_volume 245.18995515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94322500 0.23809700 0.74936500 1
La La1 1 0.55677500 0.23809700 0.24936500 1
La La2 1 0.05677500 0.76190300 0.25063500 1
La La3 1 0.44322500 0.76190300 0.75063500 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.80252800 0.15928200 0.04648600 1
O O9 1 0.69747200 0.15928200 0.54648600 1
O O10 1 0.19747200 0.84071800 0.95351400 1
O O11 1 0.51883000 0.34702700 0.74279500 1
O O12 1 0.79074700 0.74081700 0.45294900 1
O O13 1 0.20925300 0.25918300 0.54705100 1
O O14 1 0.98117000 0.34702700 0.24279500 1
O O15 1 0.48117000 0.65297300 0.25720500 1
O O16 1 0.30252800 0.84071800 0.45351400 1
O O17 1 0.01883000 0.65297300 0.75720500 1
O O18 1 0.70925300 0.74081700 0.95294900 1
O O19 1 0.29074700 0.25918300 0.04705100 1
| # generated using pymatgen
data_La2CoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51452100
_cell_length_b 5.66410300
_cell_length_c 9.60351992
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.17488612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoIrO6
_chemical_formula_sum 'La4 Co2 Ir2 O12'
_cell_volume 245.18995506
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76190300 0.05677500 0.74936500 1.0
La La1 1 0.76190300 0.44322500 0.24936500 1.0
La La2 1 0.23809700 0.94322500 0.25063500 1.0
La La3 1 0.23809700 0.55677500 0.75063500 1.0
Co Co4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.84071800 0.19747200 0.04648600 1.0
O O9 1 0.84071800 0.30252800 0.54648600 1.0
O O10 1 0.15928200 0.80252800 0.95351400 1.0
O O11 1 0.65297300 0.48117000 0.74279500 1.0
O O12 1 0.25918300 0.20925300 0.45294900 1.0
O O13 1 0.74081700 0.79074700 0.54705100 1.0
O O14 1 0.65297300 0.01883000 0.24279500 1.0
O O15 1 0.34702700 0.51883000 0.25720500 1.0
O O16 1 0.15928200 0.69747200 0.45351400 1.0
O O17 1 0.34702700 0.98117000 0.75720500 1.0
O O18 1 0.25918300 0.29074700 0.95294900 1.0
O O19 1 0.74081700 0.70925300 0.04705100 1.0
| [
[
5.445365907989421,
5.342523552175,
1.9551028923200844
],
[
2.688112510902029,
3.153630947825,
5.886318024783485
],
[
0.0691408861853631,
0.321579447825,
5.8822932805608685
],
[
2.8263942832727564,
2.5104720521750004,
1.9510781480974673
],
[
-1.73... | [
[
5.5145067941747845,
0,
-0.012517046022924961
],
[
-3.4682628044954603e-16,
5.664103,
3.4682628044954603e-16
],
[
0,
0,
7.849913218903877
]
] | [
57,
57,
57,
57,
27,
27,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.533183 | 0.623 | 0.048897 | 14 | 14 | [
"Co",
"Ir",
"La",
"O"
] |
mp-1219928 | mp-1219928 | PdPtAu | # generated using pymatgen
data_PdPtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84951802
_cell_length_b 2.84951802
_cell_length_c 6.98638100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000047
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPtAu
_chemical_formula_sum 'Pd1 Pt1 Au1'
_cell_volume 49.12761843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.33795500 1
Pt Pt1 1 0.66666700 0.33333300 0.65909100 1
Au Au2 1 0.33333300 0.66666700 0.00295400 1
| # generated using pymatgen
data_PdPtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84951802
_cell_length_b 2.84951802
_cell_length_c 6.98638100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPtAu
_chemical_formula_sum 'Pd1 Pt1 Au1'
_cell_volume 49.12761865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.33795500 1.0
Pt Pt1 1 0.66666667 0.33333333 0.65909100 1.0
Au Au2 1 0.33333333 0.66666667 0.00295400 1.0
| [
[
0,
0,
4.625298609145
],
[
1.9060612348624442e-16,
1.6451699998034781,
2.3817201603289995
],
[
1.424758999878445,
0.822584999901739,
6.965743230526
]
] | [
[
2.84951799975689,
0,
8.072027533585362e-16
],
[
-1.4247589998784447,
2.467754999705217,
1.7448265611528518e-16
],
[
0,
0,
6.986381
]
] | [
46,
78,
79
] | [
1,
1,
1
] | 0.000063 | 0 | 0.055055 | 156 | 156 | [
"Au",
"Pd",
"Pt"
] |
mp-1100191 | mp-1100191 | YMg5 | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46727733
_cell_length_b 6.46727733
_cell_length_c 7.59564049
_cell_angle_alpha 76.11792398
_cell_angle_beta 76.11792398
_cell_angle_gamma 29.04209710
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg5
_chemical_formula_sum 'Y1 Mg5'
_cell_volume 149.41291941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61256200 0.61256200 0.27335500 1
Mg Mg1 1 0.99589300 0.99589300 0.99788400 1
Mg Mg2 1 0.33572600 0.33572600 0.33481800 1
Mg Mg3 1 0.94098700 0.94098700 0.61713200 1
Mg Mg4 1 0.66656500 0.66656500 0.66995900 1
Mg Mg5 1 0.28160100 0.28160100 0.94018400 1
| # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52136799
_cell_length_b 3.24315400
_cell_length_c 7.59564049
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.34982048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg5
_chemical_formula_sum 'Y2 Mg10'
_cell_volume 298.82583850
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61256200 0.00000000 0.72664500 1.0
Y Y1 1 0.11256200 0.50000000 0.72664500 1.0
Mg Mg2 1 0.99589300 0.00000000 0.00211600 1.0
Mg Mg3 1 0.83572600 0.50000000 0.66518200 1.0
Mg Mg4 1 0.94098700 0.00000000 0.38286800 1.0
Mg Mg5 1 0.66656500 0.00000000 0.33004100 1.0
Mg Mg6 1 0.78160100 0.50000000 0.05981600 1.0
Mg Mg7 1 0.49589300 0.50000000 0.00211600 1.0
Mg Mg8 1 0.33572600 0.00000000 0.66518200 1.0
Mg Mg9 1 0.44098700 0.50000000 0.38286800 1.0
Mg Mg10 1 0.16656500 0.50000000 0.33004100 1.0
Mg Mg11 1 0.28160100 0.00000000 0.05981600 1.0
| [
[
-6.073518204464118e-16,
4.699897524912707,
0.873964251070067
],
[
7.09117223795104e-16,
0.04982082071148509,
7.566822801098301
],
[
1.621576999046331,
1.9927600442070992,
2.0333632324748496
],
[
5.720038336065361e-16,
0.715869513671021,
4.504376894300088... | [
[
3.2431539980926627,
0,
1.9858590814530603e-16
],
[
-1.6215769990463327,
6.065354359810741,
-1.5516573685001003
],
[
0,
0,
7.59564049
]
] | [
39,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.007965 | 0 | 0.076605 | 8 | 8 | [
"Mg",
"Y"
] |
mp-1207126 | mp-1207126 | Sr2GaOsO6 | # generated using pymatgen
data_Sr2GaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60283129
_cell_length_b 5.60283129
_cell_length_c 5.60283129
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GaOsO6
_chemical_formula_sum 'Sr2 Ga1 Os1 O6'
_cell_volume 124.36771027
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75044000 0.75044000 0.24956000 1
O O5 1 0.24956000 0.24956000 0.75044000 1
O O6 1 0.75044000 0.24956000 0.75044000 1
O O7 1 0.24956000 0.75044000 0.24956000 1
O O8 1 0.24956000 0.75044000 0.75044000 1
O O9 1 0.75044000 0.24956000 0.24956000 1
| # generated using pymatgen
data_Sr2GaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92360000
_cell_length_b 7.92360000
_cell_length_c 7.92360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GaOsO6
_chemical_formula_sum 'Sr8 Ga4 Os4 O24'
_cell_volume 497.47084072
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75044000 0.00000000 0.00000000 1.0
O O17 1 0.74956000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25044000 1.0
O O19 1 0.00000000 0.50000000 0.74956000 1.0
O O20 1 0.00000000 0.75044000 0.00000000 1.0
O O21 1 0.00000000 0.24956000 0.00000000 1.0
O O22 1 0.75044000 0.50000000 0.50000000 1.0
O O23 1 0.74956000 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75044000 1.0
O O25 1 0.00000000 0.00000000 0.24956000 1.0
O O26 1 0.00000000 0.25044000 0.50000000 1.0
O O27 1 0.00000000 0.74956000 0.50000000 1.0
O O28 1 0.25044000 0.00000000 0.50000000 1.0
O O29 1 0.24956000 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75044000 1.0
O O31 1 0.50000000 0.50000000 0.24956000 1.0
O O32 1 0.50000000 0.75044000 0.50000000 1.0
O O33 1 0.50000000 0.24956000 0.50000000 1.0
O O34 1 0.25044000 0.50000000 0.00000000 1.0
O O35 1 0.24956000 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25044000 1.0
O O37 1 0.50000000 0.00000000 0.74956000 1.0
O O38 1 0.50000000 0.25044000 0.00000000 1.0
O O39 1 0.50000000 0.74956000 0.00000000 1.0
| [
[
1.6173980767527787,
1.1436731479499698,
2.8014156449999996
],
[
4.852194230258337,
3.4310194438499106,
8.404246934999998
],
[
3.234796153505558,
2.2873462958999404,
5.602831289999999
],
[
0,
0,
0
],
[
4.855040850873422,
3.433032308590303,
... | [
[
4.852194230258338,
0,
2.8014156449999996
],
[
1.617398076752778,
4.574692591799881,
2.801415644999999
],
[
0,
0,
5.602831289999999
]
] | [
38,
38,
31,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413422 | 0.2073 | 0.032543 | 225 | 225 | [
"Ga",
"O",
"Os",
"Sr"
] |
mp-560502 | mp-560502 | Ba2CuTeO6 | # generated using pymatgen
data_Ba2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93820649
_cell_length_b 5.93820649
_cell_length_c 10.29171961
_cell_angle_alpha 74.08059767
_cell_angle_beta 74.08059767
_cell_angle_gamma 58.68273089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuTeO6
_chemical_formula_sum 'Ba4 Cu2 Te2 O12'
_cell_volume 294.28723752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87230300 0.87230300 0.37540100 1
Ba Ba1 1 0.12769600 0.12769700 0.62459900 1
Ba Ba2 1 0.28575800 0.28575800 0.14548300 1
Ba Ba3 1 0.71424200 0.71424200 0.85451700 1
Cu Cu4 1 0.40419200 0.40419200 0.78428100 1
Cu Cu5 1 0.59580800 0.59580800 0.21571900 1
Te Te6 1 0.00000000 0.00000000 0.00000000 1
Te Te7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.63419100 0.63419100 0.59687300 1
O O9 1 0.36580900 0.36580900 0.40312700 1
O O10 1 0.19007800 0.71360300 0.88578500 1
O O11 1 0.37461900 0.83564900 0.36951300 1
O O12 1 0.18557000 0.18557000 0.87431500 1
O O13 1 0.28639700 0.80992200 0.11421500 1
O O14 1 0.83564900 0.37461900 0.36951300 1
O O15 1 0.71360300 0.19007800 0.88578500 1
O O16 1 0.62538100 0.16435100 0.63048700 1
O O17 1 0.80992200 0.28639700 0.11421500 1
O O18 1 0.81443000 0.81443000 0.12568500 1
O O19 1 0.16435100 0.62538100 0.63048700 1
| # generated using pymatgen
data_Ba2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35285600
_cell_length_b 5.81958400
_cell_length_c 10.29171961
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33965321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuTeO6
_chemical_formula_sum 'Ba8 Cu4 Te4 O24'
_cell_volume 588.57447481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87230300 0.00000000 0.62459900 1.0
Ba Ba1 1 0.62769700 0.50000000 0.37540100 1.0
Ba Ba2 1 0.78575800 0.50000000 0.85451700 1.0
Ba Ba3 1 0.71424200 0.00000000 0.14548300 1.0
Ba Ba4 1 0.37230300 0.50000000 0.62459900 1.0
Ba Ba5 1 0.12769700 0.00000000 0.37540100 1.0
Ba Ba6 1 0.28575800 0.00000000 0.85451700 1.0
Ba Ba7 1 0.21424200 0.50000000 0.14548300 1.0
Cu Cu8 1 0.90419200 0.50000000 0.21571900 1.0
Cu Cu9 1 0.59580800 0.00000000 0.78428100 1.0
Cu Cu10 1 0.40419200 0.00000000 0.21571900 1.0
Cu Cu11 1 0.09580800 0.50000000 0.78428100 1.0
Te Te12 1 0.00000000 0.00000000 0.00000000 1.0
Te Te13 1 0.00000000 0.50000000 0.50000000 1.0
Te Te14 1 0.50000000 0.50000000 0.00000000 1.0
Te Te15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.63419100 0.00000000 0.40312700 1.0
O O17 1 0.86580900 0.50000000 0.59687300 1.0
O O18 1 0.95184050 0.76176250 0.11421500 1.0
O O19 1 0.60513400 0.23051500 0.63048700 1.0
O O20 1 0.68557000 0.50000000 0.12568500 1.0
O O21 1 0.54815950 0.26176250 0.88578500 1.0
O O22 1 0.60513400 0.76948500 0.63048700 1.0
O O23 1 0.95184050 0.23823750 0.11421500 1.0
O O24 1 0.89486600 0.26948500 0.36951300 1.0
O O25 1 0.54815950 0.73823750 0.88578500 1.0
O O26 1 0.81443000 0.00000000 0.87431500 1.0
O O27 1 0.89486600 0.73051500 0.36951300 1.0
O O28 1 0.13419100 0.50000000 0.40312700 1.0
O O29 1 0.36580900 0.00000000 0.59687300 1.0
O O30 1 0.45184050 0.26176250 0.11421500 1.0
O O31 1 0.10513400 0.73051500 0.63048700 1.0
O O32 1 0.18557000 0.00000000 0.12568500 1.0
O O33 1 0.04815950 0.76176250 0.88578500 1.0
O O34 1 0.10513400 0.26948500 0.63048700 1.0
O O35 1 0.45184050 0.73823750 0.11421500 1.0
O O36 1 0.39486600 0.76948500 0.36951300 1.0
O O37 1 0.04815950 0.23823750 0.88578500 1.0
O O38 1 0.31443000 0.50000000 0.87431500 1.0
O O39 1 0.39486600 0.23051500 0.36951300 1.0
| [
[
1.1488643617895703e-15,
1.2548800974973013,
3.447546234131639
],
[
2.909794909455506,
3.658631388196956,
5.215411481863139
],
[
2.9097919996635064,
2.1053589500772683,
0.7993725305284102
],
[
1.0564767365036907e-15,
2.808147622110416,
7.8635868142266325
... | [
[
5.819583999327011,
0,
3.5634674585724884e-16
],
[
-2.9097919996635038,
4.913506572187686,
-1.6287602652449562
],
[
0,
0,
10.29171961
]
] | [
56,
56,
56,
56,
29,
29,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.177573 | 0.0117 | 0 | 12 | 12 | [
"Ba",
"Cu",
"O",
"Te"
] |
mp-1103028 | mp-1103028 | Ba2Pd | # generated using pymatgen
data_Ba2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30218400
_cell_length_b 8.44850600
_cell_length_c 10.49173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pd
_chemical_formula_sum 'Ba8 Pd4'
_cell_volume 469.98264098
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.86048500 0.41370000 1
Ba Ba1 1 0.25000000 0.36048500 0.08630000 1
Ba Ba2 1 0.75000000 0.13951500 0.58630000 1
Ba Ba3 1 0.75000000 0.63951500 0.91370000 1
Ba Ba4 1 0.25000000 0.99727600 0.84393500 1
Ba Ba5 1 0.25000000 0.49727600 0.65606500 1
Ba Ba6 1 0.75000000 0.00272400 0.15606500 1
Ba Ba7 1 0.75000000 0.50272400 0.34393500 1
Pd Pd8 1 0.25000000 0.25862000 0.41251300 1
Pd Pd9 1 0.25000000 0.75862000 0.08748700 1
Pd Pd10 1 0.75000000 0.74138000 0.58748700 1
Pd Pd11 1 0.75000000 0.24138000 0.91251300 1
| # generated using pymatgen
data_Ba2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30218400
_cell_length_b 8.44850600
_cell_length_c 10.49173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pd
_chemical_formula_sum 'Ba8 Pd4'
_cell_volume 469.98264098
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.36048500 0.91370000 1.0
Ba Ba1 1 0.25000000 0.86048500 0.58630000 1.0
Ba Ba2 1 0.75000000 0.63951500 0.08630000 1.0
Ba Ba3 1 0.75000000 0.13951500 0.41370000 1.0
Ba Ba4 1 0.25000000 0.49727600 0.34393500 1.0
Ba Ba5 1 0.25000000 0.99727600 0.15606500 1.0
Ba Ba6 1 0.75000000 0.50272400 0.65606500 1.0
Ba Ba7 1 0.75000000 0.00272400 0.84393500 1.0
Pd Pd8 1 0.25000000 0.75862000 0.91251300 1.0
Pd Pd9 1 0.25000000 0.25862000 0.58748700 1.0
Pd Pd10 1 0.75000000 0.24138000 0.08748700 1.0
Pd Pd11 1 0.75000000 0.74138000 0.41251300 1.0
| [
[
1.3255459999999994,
7.269812685410001,
4.3404287010000004
],
[
1.3255459999999997,
3.04555968541,
0.9054362990000003
],
[
3.9766379999999995,
1.17869331459,
6.151301299000001
],
[
3.976637999999999,
5.402946314589999,
9.586293701
],
[
1.325545999... | [
[
5.302184,
0,
3.2466513320451545e-16
],
[
-5.173217915238604e-16,
8.448506,
5.173217915238604e-16
],
[
0,
0,
10.49173
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.36416 | 0 | 0 | 62 | 62 | [
"Ba",
"Pd"
] |
mp-1078957 | mp-1078957 | Ta3Be2 | # generated using pymatgen
data_Ta3Be2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50530700
_cell_length_b 6.50530700
_cell_length_c 3.36533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Be2
_chemical_formula_sum 'Ta6 Be4'
_cell_volume 142.41754940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.00000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.67914800 0.17914800 0.50000000 1
Ta Ta3 1 0.32085200 0.82085200 0.50000000 1
Ta Ta4 1 0.17914800 0.32085200 0.50000000 1
Ta Ta5 1 0.82085200 0.67914800 0.50000000 1
Be Be6 1 0.11418500 0.61418500 0.00000000 1
Be Be7 1 0.88581500 0.38581500 0.00000000 1
Be Be8 1 0.61418500 0.88581500 0.00000000 1
Be Be9 1 0.38581500 0.11418500 0.00000000 1
| # generated using pymatgen
data_Ta3Be2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50530700
_cell_length_b 6.50530700
_cell_length_c 3.36533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Be2
_chemical_formula_sum 'Ta6 Be4'
_cell_volume 142.41754940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.17914800 0.67914800 0.50000000 1.0
Ta Ta3 1 0.82085200 0.32085200 0.50000000 1.0
Ta Ta4 1 0.32085200 0.17914800 0.50000000 1.0
Ta Ta5 1 0.67914800 0.82085200 0.50000000 1.0
Be Be6 1 0.61418500 0.11418500 0.00000000 1.0
Be Be7 1 0.38581500 0.88581500 0.00000000 1.0
Be Be8 1 0.88581500 0.61418500 0.00000000 1.0
Be Be9 1 0.11418500 0.38581500 0.00000000 1.0
| [
[
3.365332,
3.2526535,
3.2526535000000005
],
[
0,
0,
0
],
[
1.6826659999999998,
4.418066238436,
1.1654127384360005
],
[
1.6826659999999996,
2.0872407615640003,
5.339894261564001
],
[
1.6826659999999998,
1.165412738436,
2.0872407615640007
... | [
[
3.365332,
0,
2.0606715309340803e-16
],
[
-3.9833516975104355e-16,
6.505307,
3.9833516975104355e-16
],
[
0,
0,
6.505307
]
] | [
73,
73,
73,
73,
73,
73,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.178764 | 0 | 0 | 127 | 127 | [
"Be",
"Ta"
] |
mp-545646 | mp-545646 | Na2CoGeO4 | # generated using pymatgen
data_Na2CoGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68554900
_cell_length_b 5.40709000
_cell_length_c 9.02874413
_cell_angle_alpha 53.18997241
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CoGeO4
_chemical_formula_sum 'Na4 Co2 Ge2 O8'
_cell_volume 222.22520869
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32290600 0.23949700 0.74904200 1
Na Na1 1 0.17793500 0.50003200 0.99281100 1
Na Na2 1 0.82206500 0.50003200 0.49281100 1
Na Na3 1 0.67709400 0.23949700 0.24904200 1
Co Co4 1 0.18616800 0.00178900 0.50039100 1
Co Co5 1 0.81383200 0.00178900 0.00039100 1
Ge Ge6 1 0.68500200 0.76043700 0.74636900 1
Ge Ge7 1 0.31499800 0.76043700 0.24636900 1
O O8 1 0.15342200 0.87603500 0.04407100 1
O O9 1 0.20541600 0.41415400 0.45157500 1
O O10 1 0.70742900 0.06226300 0.77222600 1
O O11 1 0.61803300 0.70309400 0.22031600 1
O O12 1 0.38196700 0.70309400 0.72031600 1
O O13 1 0.84657800 0.87603500 0.54407100 1
O O14 1 0.29257100 0.06226300 0.27222600 1
O O15 1 0.79458400 0.41415400 0.95157500 1
| # generated using pymatgen
data_Na2CoGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40709000
_cell_length_b 5.68554900
_cell_length_c 9.02874413
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.81002759
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CoGeO4
_chemical_formula_sum 'Na4 Co2 Ge2 O8'
_cell_volume 222.22520872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76050300 0.67709400 0.74904200 1.0
Na Na1 1 0.49996800 0.82206500 0.99281100 1.0
Na Na2 1 0.49996800 0.17793500 0.49281100 1.0
Na Na3 1 0.76050300 0.32290600 0.24904200 1.0
Co Co4 1 0.99821100 0.81383200 0.50039100 1.0
Co Co5 1 0.99821100 0.18616800 0.00039100 1.0
Ge Ge6 1 0.23956300 0.31499800 0.74636900 1.0
Ge Ge7 1 0.23956300 0.68500200 0.24636900 1.0
O O8 1 0.12396500 0.84657800 0.04407100 1.0
O O9 1 0.58584600 0.79458400 0.45157500 1.0
O O10 1 0.93773700 0.29257100 0.77222600 1.0
O O11 1 0.29690600 0.38196700 0.22031600 1.0
O O12 1 0.29690600 0.61803300 0.72031600 1.0
O O13 1 0.12396500 0.15342200 0.54407100 1.0
O O14 1 0.93773700 0.70742900 0.27222600 1.0
O O15 1 0.58584600 0.20541600 0.95157500 1.0
| [
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5.3451189941645145,
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1.8121611986206194
],
[
2.66484628369849,
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0.05100607925440786
],
[
5.368391108012207,
4.673890838685001,
3.6643576599843297
],
[
2.6415741698507973,
3.8496511146060004,
5.427462088474585
],
[
... | [
[
5.407089648627434,
0,
-0.001949309124042712
],
[
-3.481394692122717e-16,
5.685549,
3.481394692122717e-16
],
[
0,
0,
7.228652470583888
]
] | [
11,
11,
11,
11,
27,
27,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.941322 | 1.953 | 0 | 7 | 7 | [
"Co",
"Ge",
"Na",
"O"
] |
mp-1094630 | mp-1094630 | MgGa2 | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28081331
_cell_length_b 5.28081331
_cell_length_c 5.16861500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.06742802
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 116.50958749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80792500 0.80792500 0.75000000 1
Mg Mg1 1 0.19207500 0.19207500 0.25000000 1
Ga Ga2 1 0.14402200 0.48650400 0.75000000 1
Ga Ga3 1 0.48650400 0.14402200 0.75000000 1
Ga Ga4 1 0.51349600 0.85597800 0.25000000 1
Ga Ga5 1 0.85597800 0.51349600 0.25000000 1
| # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78934000
_cell_length_b 9.41329800
_cell_length_c 5.16861500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg4 Ga8'
_cell_volume 233.01917494
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80792500 0.00000000 0.25000000 1.0
Mg Mg1 1 0.19207500 0.00000000 0.75000000 1.0
Mg Mg2 1 0.30792500 0.50000000 0.25000000 1.0
Mg Mg3 1 0.69207500 0.50000000 0.75000000 1.0
Ga Ga4 1 0.81526300 0.32875900 0.25000000 1.0
Ga Ga5 1 0.31526300 0.17124100 0.25000000 1.0
Ga Ga6 1 0.18473700 0.32875900 0.75000000 1.0
Ga Ga7 1 0.68473700 0.17124100 0.75000000 1.0
Ga Ga8 1 0.31526300 0.82875900 0.25000000 1.0
Ga Ga9 1 0.81526300 0.67124100 0.25000000 1.0
Ga Ga10 1 0.68473700 0.82875900 0.75000000 1.0
Ga Ga11 1 0.18473700 0.67124100 0.75000000 1.0
| [
[
3.448718235850396,
3.8764612500000006,
-1.7546543405141415
],
[
0.8198936227384533,
1.2921537500000002,
-0.4171491567339217
],
[
0.6147740170976845,
3.87646125,
3.15944232268392
],
[
2.07669674365091,
3.87646125,
0.7519924154102484
],
[
2.1919151... | [
[
4.268611858588848,
0,
-2.171803497248064
],
[
1.9788397605804313e-15,
5.168615,
3.164863907887498e-16
],
[
0,
0,
5.28081331
]
] | [
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.067434 | 0 | 0.062204 | 63 | 63 | [
"Ga",
"Mg"
] |
mp-15639 | mp-15639 | HgRhF6 | # generated using pymatgen
data_HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81910087
_cell_length_b 5.81910087
_cell_length_c 5.81910107
_cell_angle_alpha 54.06830284
_cell_angle_beta 54.06830284
_cell_angle_gamma 54.06831385
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgRhF6
_chemical_formula_sum 'Hg1 Rh1 F6'
_cell_volume 120.03294930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.05919300 0.38467600 0.78532500 1
F F3 1 0.78532500 0.05919300 0.38467600 1
F F4 1 0.61532400 0.21467500 0.94080700 1
F F5 1 0.21467500 0.94080700 0.61532400 1
F F6 1 0.94080700 0.61532400 0.21467500 1
F F7 1 0.38467600 0.78532500 0.05919300 1
| # generated using pymatgen
data_HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28981355
_cell_length_b 5.28981355
_cell_length_c 14.85971212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgRhF6
_chemical_formula_sum 'Hg3 Rh3 F18'
_cell_volume 360.09886797
_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
Hg Hg0 1 0.33333333 0.66666667 0.16666667 1.0
Hg Hg1 1 1.00000000 0.00000000 0.50000000 1.0
Hg Hg2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.98279500 0.29107300 0.07639800 1.0
F F7 1 0.70892700 0.69172200 0.07639800 1.0
F F8 1 0.35838867 0.31612833 0.25693533 1.0
F F9 1 0.95773967 0.64161133 0.25693533 1.0
F F10 1 0.68387167 0.04226033 0.25693533 1.0
F F11 1 0.30827800 0.01720500 0.07639800 1.0
F F12 1 0.64946167 0.62440633 0.40973133 1.0
F F13 1 0.37559367 0.02505533 0.40973133 1.0
F F14 1 0.02505533 0.64946167 0.59026867 1.0
F F15 1 0.62440633 0.97494467 0.59026867 1.0
F F16 1 0.35053833 0.37559367 0.59026867 1.0
F F17 1 0.97494467 0.35053833 0.40973133 1.0
F F18 1 0.31612833 0.95773967 0.74306467 1.0
F F19 1 0.04226033 0.35838867 0.74306467 1.0
F F20 1 0.69172200 0.98279500 0.92360200 1.0
F F21 1 0.29107300 0.30827800 0.92360200 1.0
F F22 1 0.01720500 0.70892700 0.92360200 1.0
F F23 1 0.64161133 0.68387167 0.74306467 1.0
| [
[
3.2271499117972304,
2.188897228638333,
5.313884516106746
],
[
0,
0,
0
],
[
1.915668507406365,
0.2591347873095778,
5.552607339222289
],
[
1.6473156485900375,
3.437991432160797,
6.515901344418726
],
[
2.0836973622274937,
2.693761996629307,
... | [
[
4.711825618998037,
0,
2.404333981106745
],
[
1.7424742045964239,
4.377794457276665,
2.404333981106745
],
[
0,
0,
5.81910107
]
] | [
80,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.788798 | 0 | 0 | 148 | 148 | [
"Hg",
"Rh",
"F"
] |
mp-850194 | mp-850194 | TiNiO3 | # generated using pymatgen
data_TiNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50930406
_cell_length_b 5.50930406
_cell_length_c 5.50930440
_cell_angle_alpha 54.85176592
_cell_angle_beta 54.85176592
_cell_angle_gamma 54.85176898
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiO3
_chemical_formula_sum 'Ti2 Ni2 O6'
_cell_volume 104.07081870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85357500 0.85357500 0.85357500 1
Ti Ti1 1 0.35357500 0.35357500 0.35357500 1
Ni Ni2 1 0.64572100 0.64572100 0.64572100 1
Ni Ni3 1 0.14572100 0.14572100 0.14572100 1
O O4 1 0.94912300 0.22213700 0.56813400 1
O O5 1 0.44912300 0.06813400 0.72213800 1
O O6 1 0.72213700 0.44912300 0.06813400 1
O O7 1 0.22213800 0.56813400 0.94912300 1
O O8 1 0.56813400 0.94912300 0.22213700 1
O O9 1 0.06813400 0.72213800 0.44912300 1
| # generated using pymatgen
data_TiNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07517995
_cell_length_b 5.07517995
_cell_length_c 13.99641162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiO3
_chemical_formula_sum 'Ti6 Ni6 O18'
_cell_volume 312.21245810
_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
Ti Ti0 1 0.66666667 0.33333333 0.18690833 1.0
Ti Ti1 1 0.33333333 0.66666667 0.02024167 1.0
Ti Ti2 1 0.33333333 0.66666667 0.52024167 1.0
Ti Ti3 1 0.00000000 0.00000000 0.35357500 1.0
Ti Ti4 1 0.00000000 0.00000000 0.85357500 1.0
Ti Ti5 1 0.66666667 0.33333333 0.68690833 1.0
Ni Ni6 1 0.33333333 0.66666667 0.31238767 1.0
Ni Ni7 1 0.00000000 0.00000000 0.14572100 1.0
Ni Ni8 1 0.00000000 0.00000000 0.64572100 1.0
Ni Ni9 1 0.66666667 0.33333333 0.47905433 1.0
Ni Ni10 1 0.66666667 0.33333333 0.97905433 1.0
Ni Ni11 1 0.33333333 0.66666667 0.81238767 1.0
O O12 1 0.70265833 0.67833067 0.24646467 1.0
O O13 1 0.36932500 0.35766100 0.07979800 1.0
O O14 1 0.64233900 0.01166400 0.07979800 1.0
O O15 1 0.97567233 0.29734167 0.24646467 1.0
O O16 1 0.32166933 0.02432767 0.24646467 1.0
O O17 1 0.98833600 0.63067500 0.07979800 1.0
O O18 1 0.36932500 0.01166400 0.57979800 1.0
O O19 1 0.03599167 0.69099433 0.41313133 1.0
O O20 1 0.30900567 0.34499733 0.41313133 1.0
O O21 1 0.64233900 0.63067500 0.57979800 1.0
O O22 1 0.98833600 0.35766100 0.57979800 1.0
O O23 1 0.65500267 0.96400833 0.41313133 1.0
O O24 1 0.03599167 0.34499733 0.91313133 1.0
O O25 1 0.70265833 0.02432767 0.74646467 1.0
O O26 1 0.97567233 0.67833067 0.74646467 1.0
O O27 1 0.30900567 0.96400833 0.91313133 1.0
O O28 1 0.65500267 0.69099433 0.91313133 1.0
O O29 1 0.32166933 0.29734167 0.74646467 1.0
| [
[
5.250018626221088,
3.579328396721705,
6.410788497161645
],
[
2.1747067753461864,
1.4826594474661001,
6.827808499140589
],
[
3.971586887317585,
2.7077263411645562,
3.365104561659507
],
[
0.896275036442683,
0.6110573919089517,
3.7821245636384524
],
[
... | [
[
4.5047671048264535,
0,
2.3376321980210544
],
[
1.6458565969233498,
4.193337898511208,
2.3376321980210544
],
[
0,
0,
5.5093044
]
] | [
22,
22,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.582766 | 2.5916 | 0.013952 | 161 | 161 | [
"Ni",
"O",
"Ti"
] |
mp-1184273 | mp-1184273 | EuBr2 | # generated using pymatgen
data_EuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14275000
_cell_length_b 7.14275000
_cell_length_c 4.62723400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBr2
_chemical_formula_sum 'Eu2 Br4'
_cell_volume 236.07628490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.30257800 0.30257800 0.00000000 1
Br Br3 1 0.69742200 0.69742200 0.00000000 1
Br Br4 1 0.19742200 0.80257800 0.50000000 1
Br Br5 1 0.80257800 0.19742200 0.50000000 1
| # generated using pymatgen
data_EuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14275000
_cell_length_b 7.14275000
_cell_length_c 4.62723400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBr2
_chemical_formula_sum 'Eu2 Br4'
_cell_volume 236.07628490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br2 1 0.30257800 0.30257800 0.00000000 1.0
Br Br3 1 0.69742200 0.69742200 0.00000000 1.0
Br Br4 1 0.80257800 0.19742200 0.50000000 1.0
Br Br5 1 0.19742200 0.80257800 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.313617,
3.571375,
3.5713750000000006
],
[
-1.323377217588285e-16,
2.1612390095,
2.1612390095
],
[
-3.050295744716593e-16,
4.9815109905,
4.9815109905
],
[
2.313617,
1.4101359904999997,
5.732614009500001
],
[
2.313616... | [
[
4.627234,
0,
2.833363653502902e-16
],
[
-4.3736729623048786e-16,
7.14275,
4.3736729623048786e-16
],
[
0,
0,
7.14275
]
] | [
63,
63,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.389728 | 1.4701 | 0.002033 | 136 | 136 | [
"Br",
"Eu"
] |
mp-1112970 | mp-1112970 | Cs3InF6 | # generated using pymatgen
data_Cs3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99375276
_cell_length_b 6.99375276
_cell_length_c 6.99375276
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InF6
_chemical_formula_sum 'Cs3 In1 F6'
_cell_volume 241.88883747
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78629800 0.21370200 0.21370200 1
F F5 1 0.21370200 0.21370200 0.78629800 1
F F6 1 0.21370200 0.78629800 0.78629800 1
F F7 1 0.21370200 0.78629800 0.21370200 1
F F8 1 0.78629800 0.21370200 0.78629800 1
F F9 1 0.78629800 0.78629800 0.21370200 1
| # generated using pymatgen
data_Cs3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89066001
_cell_length_b 9.89066001
_cell_length_c 9.89066001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InF6
_chemical_formula_sum 'Cs12 In4 F24'
_cell_volume 967.55535137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21370200 0.00000000 1.0
F F17 1 0.71370200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78629800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71370200 1.0
F F20 1 0.00000000 0.50000000 0.28629800 1.0
F F21 1 0.78629800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71370200 0.50000000 1.0
F F23 1 0.71370200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28629800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21370200 1.0
F F26 1 0.00000000 0.00000000 0.78629800 1.0
F F27 1 0.78629800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21370200 0.50000000 1.0
F F29 1 0.21370200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78629800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21370200 1.0
F F32 1 0.50000000 0.50000000 0.78629800 1.0
F F33 1 0.28629800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71370200 0.00000000 1.0
F F35 1 0.21370200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28629800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71370200 1.0
F F38 1 0.50000000 0.00000000 0.28629800 1.0
F F39 1 0.28629800 0.50000000 0.00000000 1.0
| [
[
2.0189225193158435,
1.4275938040984602,
3.496876379999999
],
[
6.0567675579475315,
4.2827814122953844,
10.49062914
],
[
4.037845038631687,
2.8551876081969225,
6.99375276
],
[
0,
0,
0
],
[
2.881818079761513,
4.490056611900047,
4.9914553323... | [
[
6.0567675579475315,
0,
3.4968763800000007
],
[
2.018922519315844,
5.710375216393846,
3.4968763800000002
],
[
0,
0,
6.993752759999999
]
] | [
55,
55,
55,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.963986 | 5.3336 | 0 | 225 | 225 | [
"Cs",
"F",
"In"
] |
mp-22187 | mp-22187 | Gd(GeRh)2 | # generated using pymatgen
data_Gd(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99721114
_cell_length_b 5.99721114
_cell_length_c 5.99721114
_cell_angle_alpha 139.44207429
_cell_angle_beta 139.44207429
_cell_angle_gamma 58.70141715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(GeRh)2
_chemical_formula_sum 'Gd1 Ge2 Rh2'
_cell_volume 90.33962883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.62236600 0.62236600 0.00000000 1
Ge Ge2 1 0.37763400 0.37763400 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Gd(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15716200
_cell_length_b 4.15716200
_cell_length_c 10.45476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(GeRh)2
_chemical_formula_sum 'Gd2 Ge4 Rh4'
_cell_volume 180.67925788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.87763400 1.0
Ge Ge3 1 0.00000000 0.00000000 0.62236600 1.0
Ge Ge4 1 0.00000000 0.00000000 0.37763400 1.0
Ge Ge5 1 0.50000000 0.50000000 0.12236600 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0955719393159837,
2.404182928771319,
-0.325745250006071
],
[
1.271533492722373,
1.458789869825197,
3.441284308432607
],
[
2.791519123975338,
0.9657431996491291,
1.5577695292379283
],
[
0.5755863080630184,
2.8972295989473866,
... | [
[
3.8994855319314983,
0,
-1.4408360407374117
],
[
-0.5323800998931416,
3.8629727985965157,
-1.4408360408360532
],
[
0,
0,
5.997211140000001
]
] | [
64,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.890363 | 0 | 0 | 139 | 139 | [
"Gd",
"Ge",
"Rh"
] |
mp-989554 | mp-989554 | LaMnN3 | # generated using pymatgen
data_LaMnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43016100
_cell_length_b 6.43016100
_cell_length_c 5.32719700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.38293829
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnN3
_chemical_formula_sum 'La2 Mn2 N6'
_cell_volume 131.37920391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36949900 0.63050100 0.25000000 1
La La1 1 0.63050100 0.36949900 0.75000000 1
Mn Mn2 1 0.90659200 0.09340800 0.75000000 1
Mn Mn3 1 0.09340800 0.90659200 0.25000000 1
N N4 1 0.46592100 0.85201700 0.75000000 1
N N5 1 0.14798300 0.53407900 0.75000000 1
N N6 1 0.00000000 0.00000000 0.00000000 1
N N7 1 0.53407900 0.14798300 0.25000000 1
N N8 1 0.85201700 0.46592100 0.25000000 1
N N9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LaMnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03986200
_cell_length_b 12.20931599
_cell_length_c 5.32719700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnN3
_chemical_formula_sum 'La4 Mn4 N12'
_cell_volume 262.75840748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63050100 0.25000000 1.0
La La1 1 0.50000000 0.86949900 0.75000000 1.0
La La2 1 0.50000000 0.13050100 0.25000000 1.0
La La3 1 0.00000000 0.36949900 0.75000000 1.0
Mn Mn4 1 0.50000000 0.59340800 0.75000000 1.0
Mn Mn5 1 0.00000000 0.90659200 0.25000000 1.0
Mn Mn6 1 0.00000000 0.09340800 0.75000000 1.0
Mn Mn7 1 0.50000000 0.40659200 0.25000000 1.0
N N8 1 0.15896900 0.69304800 0.75000000 1.0
N N9 1 0.84103100 0.69304800 0.75000000 1.0
N N10 1 0.00000000 0.00000000 0.00000000 1.0
N N11 1 0.34103100 0.80695200 0.25000000 1.0
N N12 1 0.65896900 0.80695200 0.25000000 1.0
N N13 1 0.00000000 0.00000000 0.50000000 1.0
N N14 1 0.65896900 0.19304800 0.75000000 1.0
N N15 1 0.34103100 0.19304800 0.75000000 1.0
N N16 1 0.50000000 0.50000000 0.00000000 1.0
N N17 1 0.84103100 0.30695200 0.25000000 1.0
N N18 1 0.15896900 0.30695200 0.25000000 1.0
N N19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.417161314142178,
1.33179925,
4.282960731337
],
[
2.418197683154643,
3.99539775,
0.8781430118341582
],
[
3.4771057840773185,
3.99539775,
4.0783868860410255
],
[
0.3582532132195013,
1.33179925,
1.0827168571301315
],
[
1.7869742993795321,
3.99... | [
[
3.83535899729682,
0,
-1.2690572568288425
],
[
8.566786154989428e-16,
5.327197,
3.261967377238691e-16
],
[
0,
0,
6.430161
]
] | [
57,
57,
25,
25,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.894334 | 0 | 0.013572 | 63 | 63 | [
"La",
"Mn",
"N"
] |
mp-3804 | mp-3804 | Sr(PRu)2 | # generated using pymatgen
data_Sr(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32987955
_cell_length_b 6.32987955
_cell_length_c 6.32987955
_cell_angle_alpha 142.52670848
_cell_angle_beta 142.52670848
_cell_angle_gamma 54.03619526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(PRu)2
_chemical_formula_sum 'Sr1 P2 Ru2'
_cell_volume 93.25219597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.64884400 0.64884400 0.00000000 1
P P2 1 0.35115600 0.35115600 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Sr(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06655200
_cell_length_b 4.06655200
_cell_length_c 11.27811199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(PRu)2
_chemical_formula_sum 'Sr2 P4 Ru4'
_cell_volume 186.50439171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.85115600 1.0
P P3 1 0.00000000 0.00000000 0.64884400 1.0
P P4 1 0.00000000 0.00000000 0.35115600 1.0
P P5 1 0.50000000 0.50000000 0.14884400 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.2112419387915763,
2.482134445233312,
0.18922066317360917
],
[
1.1967296827254237,
1.3433373865680331,
3.5281533842606114
],
[
0.6304561308090956,
2.869103873851009,
1.8586870236606852
],
[
2.7775154907079034,
0.9563679579503362... | [
[
3.8510451706573074,
0,
-1.306252751170039
],
[
-0.4430735491403082,
3.825471831801345,
-1.3062527513957405
],
[
0,
0,
6.32987955
]
] | [
38,
15,
15,
44,
44
] | [
1,
1,
1
] | -0.927601 | 0 | 0 | 139 | 139 | [
"Sr",
"P",
"Ru"
] |
mp-1185623 | mp-1185623 | MgURu2 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61501019
_cell_length_b 4.61501019
_cell_length_c 4.61501019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgURu2
_chemical_formula_sum 'Mg1 U1 Ru2'
_cell_volume 69.50291103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 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_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52661000
_cell_length_b 6.52661000
_cell_length_c 6.52661000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgURu2
_chemical_formula_sum 'Mg4 U4 Ru8'
_cell_volume 278.01164429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.50000000 0.50000000 1.0
U U6 1 0.50000000 0.00000000 0.50000000 1.0
U U7 1 0.50000000 0.50000000 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
| [
[
2.6644773755093656,
1.8840700205408074,
4.61501019
],
[
0,
0,
0
],
[
3.996716063264049,
2.826105030811211,
6.922515284999999
],
[
1.3322386877546828,
0.9420350102704028,
2.307505095
]
] | [
[
3.996716063264049,
0,
2.3075050949999993
],
[
1.332238687754684,
3.768140041081615,
2.3075050949999993
],
[
0,
0,
4.61501019
]
] | [
12,
92,
44,
44
] | [
1,
1,
1
] | -0.207293 | 0 | 0.016017 | 225 | 225 | [
"Mg",
"Ru",
"U"
] |
mp-1184356 | mp-1184356 | Eu2ZnAg | # generated using pymatgen
data_Eu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39087179
_cell_length_b 5.39087179
_cell_length_c 5.39087179
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnAg
_chemical_formula_sum 'Eu2 Zn1 Ag1'
_cell_volume 110.78016613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Eu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62384400
_cell_length_b 7.62384400
_cell_length_c 7.62384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnAg
_chemical_formula_sum 'Eu8 Zn4 Ag4'
_cell_volume 443.12066423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.6686319186848895,
3.3012212885660475,
8.086307685
],
[
1.5562106395616293,
1.1004070961886816,
2.6954358949999992
],
[
0,
0,
0
],
[
3.1124212791232595,
2.2008141923773645,
5.3908717899999985
]
] | [
[
4.66863191868489,
0,
2.6954358949999997
],
[
1.5562106395616286,
4.40162838475473,
2.695435895
],
[
0,
0,
5.390871789999999
]
] | [
63,
63,
30,
47
] | [
1,
1,
1
] | -0.267991 | 0 | 0.012173 | 225 | 225 | [
"Ag",
"Eu",
"Zn"
] |
mp-36007 | mp-36007 | Ba(NdSe2)2 | # generated using pymatgen
data_Ba(NdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98922332
_cell_length_b 7.98922332
_cell_length_c 7.98922332
_cell_angle_alpha 109.40697012
_cell_angle_beta 109.40697012
_cell_angle_gamma 109.59979823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(NdSe2)2
_chemical_formula_sum 'Ba2 Nd4 Se8'
_cell_volume 392.54563477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.75000000 0.25000000 0.50000000 1
Nd Nd2 1 0.62500000 0.99854100 0.87354100 1
Nd Nd3 1 0.00145900 0.87500000 0.62645900 1
Nd Nd4 1 0.12500000 0.75145900 0.12645900 1
Nd Nd5 1 0.24854100 0.37500000 0.37354100 1
Se Se6 1 0.35371800 0.10800800 0.08946600 1
Se Se7 1 0.35800800 0.10371800 0.58946600 1
Se Se8 1 0.73574700 0.64628200 0.75428900 1
Se Se9 1 0.89199200 0.98145800 0.24571100 1
Se Se10 1 0.51425300 0.76854200 0.41053400 1
Se Se11 1 0.89628200 0.48574700 0.25428900 1
Se Se12 1 0.23145800 0.64199200 0.74571100 1
Se Se13 1 0.01854200 0.26425300 0.91053400 1
| # generated using pymatgen
data_Ba(NdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23247399
_cell_length_b 9.23247399
_cell_length_c 9.21051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(NdSe2)2
_chemical_formula_sum 'Ba4 Nd8 Se16'
_cell_volume 785.09126821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0
Nd Nd4 1 0.75000000 0.87645900 0.12500000 1.0
Nd Nd5 1 0.37645900 0.75000000 0.37500000 1.0
Nd Nd6 1 0.25000000 0.12354100 0.12500000 1.0
Nd Nd7 1 0.62354100 0.25000000 0.37500000 1.0
Nd Nd8 1 0.25000000 0.37645900 0.62500000 1.0
Nd Nd9 1 0.87645900 0.25000000 0.87500000 1.0
Nd Nd10 1 0.75000000 0.62354100 0.62500000 1.0
Nd Nd11 1 0.12354100 0.75000000 0.87500000 1.0
Se Se12 1 0.16758800 0.07812200 0.81387000 1.0
Se Se13 1 0.42187800 0.83241200 0.06387000 1.0
Se Se14 1 0.42187800 0.66758800 0.68613000 1.0
Se Se15 1 0.07812200 0.83241200 0.18613000 1.0
Se Se16 1 0.07812200 0.66758800 0.56387000 1.0
Se Se17 1 0.33241200 0.07812200 0.43613000 1.0
Se Se18 1 0.16758800 0.42187800 0.93613000 1.0
Se Se19 1 0.33241200 0.42187800 0.31387000 1.0
Se Se20 1 0.66758800 0.57812200 0.31387000 1.0
Se Se21 1 0.92187800 0.33241200 0.56387000 1.0
Se Se22 1 0.92187800 0.16758800 0.18613000 1.0
Se Se23 1 0.57812200 0.33241200 0.68613000 1.0
Se Se24 1 0.57812200 0.16758800 0.06387000 1.0
Se Se25 1 0.83241200 0.57812200 0.93613000 1.0
Se Se26 1 0.66758800 0.92187800 0.43613000 1.0
Se Se27 1 0.83241200 0.92187800 0.81387000 1.0
| [
[
5.655955886042263,
3.260283889704736,
3.1987257347191766e-10
],
[
0.9486402582995889,
4.890425834557104,
-1.3399854995844376
],
[
0.4830712684848336,
0.8150709724261839,
5.3328760223284695
],
[
1.8805561607199281,
1.6206284364622099,
1.338264362407506
... | [
[
7.535293570763806,
0,
-2.654626159935753
],
[
-3.7586753694430857,
6.520567779409472,
-2.6799709994887473
],
[
0,
0,
7.989223319999999
]
] | [
56,
56,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.185457 | 1.6105 | 0.013085 | 122 | 122 | [
"Ba",
"Nd",
"Se"
] |
mp-1021494 | mp-1021494 | Cd5(S2Cl)2 | # generated using pymatgen
data_Cd5(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59556792
_cell_length_b 7.59556792
_cell_length_c 9.84912440
_cell_angle_alpha 80.89821362
_cell_angle_beta 80.89821362
_cell_angle_gamma 32.65077306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd5(S2Cl)2
_chemical_formula_sum 'Cd5 S4 Cl2'
_cell_volume 302.37209827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45018500 0.45018500 0.92271200 1
Cd Cd1 1 0.16053700 0.16053700 0.99524900 1
Cd Cd2 1 0.16451400 0.16451400 0.61975100 1
Cd Cd3 1 0.54560300 0.54560300 0.33645500 1
Cd Cd4 1 0.81526800 0.81526800 0.26532800 1
S S5 1 0.03892500 0.03892500 0.83697200 1
S S6 1 0.40494500 0.40494500 0.18505200 1
S S7 1 0.67502700 0.67502700 0.12501900 1
S S8 1 0.68948200 0.68948200 0.48542900 1
Cl Cl9 1 0.30431900 0.30431900 0.79528800 1
Cl Cl10 1 0.97311500 0.97311500 0.46441400 1
| # generated using pymatgen
data_Cd5(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57864201
_cell_length_b 4.27010600
_cell_length_c 9.84912440
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.48764105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd5(S2Cl)2
_chemical_formula_sum 'Cd10 S8 Cl4'
_cell_volume 604.74419746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95018500 0.50000000 0.07728800 1.0
Cd Cd1 1 0.66053700 0.50000000 0.00475100 1.0
Cd Cd2 1 0.66451400 0.50000000 0.38024900 1.0
Cd Cd3 1 0.54560300 0.00000000 0.66354500 1.0
Cd Cd4 1 0.81526800 0.00000000 0.73467200 1.0
Cd Cd5 1 0.45018500 0.00000000 0.07728800 1.0
Cd Cd6 1 0.16053700 0.00000000 0.00475100 1.0
Cd Cd7 1 0.16451400 0.00000000 0.38024900 1.0
Cd Cd8 1 0.04560300 0.50000000 0.66354500 1.0
Cd Cd9 1 0.31526800 0.50000000 0.73467200 1.0
S S10 1 0.53892500 0.50000000 0.16302800 1.0
S S11 1 0.90494500 0.50000000 0.81494800 1.0
S S12 1 0.67502700 0.00000000 0.87498100 1.0
S S13 1 0.68948200 0.00000000 0.51457100 1.0
S S14 1 0.03892500 0.00000000 0.16302800 1.0
S S15 1 0.40494500 0.00000000 0.81494800 1.0
S S16 1 0.17502700 0.50000000 0.87498100 1.0
S S17 1 0.18948200 0.50000000 0.51457100 1.0
Cl Cl18 1 0.80431900 0.50000000 0.20471200 1.0
Cl Cl19 1 0.97311500 0.00000000 0.53558600 1.0
Cl Cl20 1 0.30431900 0.00000000 0.20471200 1.0
Cl Cl21 1 0.47311500 0.50000000 0.53558600 1.0
| [
[
2.135053001626025,
0.7163010132026119,
8.968196423322203
],
[
2.135053001626026,
4.881214309842381,
8.986578417348378
],
[
2.1350530016260256,
4.824028138417975,
5.297808906240723
],
[
6.630333958093029e-16,
6.53387597101731,
2.2218400991851754
],
[
... | [
[
4.27010600325205,
0,
2.6146858244512604e-16
],
[
-2.135053001626024,
7.189611695298724,
-1.2015341769607026
],
[
0,
0,
9.8491244
]
] | [
48,
48,
48,
48,
48,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | -1.003916 | 1.3708 | 0.046876 | 8 | 8 | [
"Cd",
"Cl",
"S"
] |
mp-1113712 | mp-1113712 | Rb2AgPdF6 | # generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25341620
_cell_length_b 6.25341620
_cell_length_c 6.25341620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgPdF6
_chemical_formula_sum 'Rb2 Ag1 Pd1 F6'
_cell_volume 172.91672644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23700400 0.23700400 0.76299600 1
F F5 1 0.23700400 0.76299600 0.76299600 1
F F6 1 0.76299600 0.76299600 0.23700400 1
F F7 1 0.23700400 0.76299600 0.23700400 1
F F8 1 0.76299600 0.23700400 0.76299600 1
F F9 1 0.76299600 0.23700400 0.23700400 1
| # generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84366600
_cell_length_b 8.84366600
_cell_length_c 8.84366600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgPdF6
_chemical_formula_sum 'Rb8 Ag4 Pd4 F24'
_cell_volume 691.66690606
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 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
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73700400 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76299600 0.00000000 1.0
F F18 1 0.76299600 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73700400 1.0
F F20 1 0.00000000 0.50000000 0.26299600 1.0
F F21 1 0.00000000 0.23700400 0.00000000 1.0
F F22 1 0.73700400 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26299600 0.50000000 1.0
F F24 1 0.76299600 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23700400 1.0
F F26 1 0.00000000 0.00000000 0.76299600 1.0
F F27 1 0.00000000 0.73700400 0.50000000 1.0
F F28 1 0.23700400 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76299600 0.50000000 1.0
F F30 1 0.26299600 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23700400 1.0
F F32 1 0.50000000 0.50000000 0.76299600 1.0
F F33 1 0.50000000 0.23700400 0.50000000 1.0
F F34 1 0.23700400 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26299600 0.00000000 1.0
F F36 1 0.26299600 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73700400 1.0
F F38 1 0.50000000 0.00000000 0.26299600 1.0
F F39 1 0.50000000 0.73700400 0.00000000 1.0
| [
[
5.41561728963715,
3.8294197098135396,
9.3801243
],
[
1.8052057632123841,
1.2764732366045148,
3.126708100000002
],
[
3.610411526424766,
2.5529464732090275,
6.2534162
],
[
0,
0,
0
],
[
1.7113639468175503,
1.2101170518728657,
6.2534162
],
... | [
[
5.415617289637151,
0,
3.1267080999999997
],
[
1.8052057632123832,
5.105892946418052,
3.1267081000000005
],
[
0,
0,
6.2534162
]
] | [
37,
37,
47,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.171835 | 0 | 0 | 225 | 225 | [
"Ag",
"F",
"Pd",
"Rb"
] |
mp-4889 | mp-4889 | Y(GeRh)2 | # generated using pymatgen
data_Y(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96587225
_cell_length_b 5.96587225
_cell_length_c 5.96587225
_cell_angle_alpha 139.31353777
_cell_angle_beta 139.31353777
_cell_angle_gamma 58.89709223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GeRh)2
_chemical_formula_sum 'Y1 Ge2 Rh2'
_cell_volume 89.38539309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.62166700 0.62166700 0.00000000 1
Ge Ge2 1 0.37833300 0.37833300 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Y(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14799000
_cell_length_b 4.14799000
_cell_length_c 10.39013401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GeRh)2
_chemical_formula_sum 'Y2 Ge4 Rh4'
_cell_volume 178.77078654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.87833300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.62166700 1.0
Ge Ge4 1 0.00000000 0.00000000 0.37833300 1.0
Ge Ge5 1 0.50000000 0.50000000 0.12166700 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0854504064124715,
2.3948739639143284,
-0.3412136515010085
],
[
1.2691597086691906,
1.4574681483649599,
3.4230447515244
],
[
0.5713240910426264,
2.8892565842094666,
1.540915550083623
],
[
2.783286024039037,
0.9630855280698222,
... | [
[
3.8892669905372417,
0,
-1.4420205751321582
],
[
-0.5346568754555786,
3.8523421122792887,
-1.4420205748444503
],
[
0,
0,
5.96587225
]
] | [
39,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.885926 | 0 | 0 | 139 | 139 | [
"Y",
"Ge",
"Rh"
] |
mp-12584 | mp-12584 | Th2CrN3 | # generated using pymatgen
data_Th2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96221483
_cell_length_b 6.96221483
_cell_length_c 6.96221483
_cell_angle_alpha 150.35975786
_cell_angle_beta 148.42349475
_cell_angle_gamma 43.85549339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CrN3
_chemical_formula_sum 'Th2 Cr1 N3'
_cell_volume 87.14969138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35449600 0.35449600 0.00000000 1
Th Th1 1 0.64550400 0.64550400 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.83563800 0.83563800 0.00000000 1
N N4 1 0.16436200 0.16436200 0.00000000 1
N N5 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Th2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56166400
_cell_length_b 3.78860000
_cell_length_c 12.91707401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CrN3
_chemical_formula_sum 'Th4 Cr2 N6'
_cell_volume 174.29938307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.14550400 1.0
Th Th1 1 0.00000000 0.00000000 0.35449600 1.0
Th Th2 1 0.00000000 0.00000000 0.64550400 1.0
Th Th3 1 0.50000000 0.50000000 0.85449600 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.16436200 1.0
N N7 1 0.50000000 0.50000000 0.33563800 1.0
N N8 1 0.00000000 0.50000000 0.00000000 1.0
N N9 1 0.50000000 0.50000000 0.66436200 1.0
N N10 1 0.00000000 0.00000000 0.83563800 1.0
N N11 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
2.046531935508874,
2.3467001552727385,
0.7725981584763757
],
[
1.123908426609524,
1.2887539321887467,
4.24778198920986
],
[
0,
0,
0
],
[
0.5210999187985044,
0.5975305047233446,
1.969483275722465
],
[
2.6493404433198933,
3.03792358273814,
... | [
[
3.443180340914183,
0,
-0.9110211891540868
],
[
-0.2727399787957857,
3.635454087461485,
-1.0308134931596782
],
[
0,
0,
6.96221483
]
] | [
90,
90,
24,
7,
7,
7
] | [
1,
1,
1
] | -1.529252 | 0 | 0 | 71 | 71 | [
"Cr",
"N",
"Th"
] |
mp-4593 | mp-4593 | Mn3AlC | # generated using pymatgen
data_Mn3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80660100
_cell_length_b 3.80660100
_cell_length_c 3.80660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3AlC
_chemical_formula_sum 'Mn3 Al1 C1'
_cell_volume 55.15845234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Mn3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80660100
_cell_length_b 3.80660100
_cell_length_c 3.80660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3AlC
_chemical_formula_sum 'Mn3 Al1 C1'
_cell_volume 55.15845234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.1654354325702785e-16,
1.9033005,
1.9033005000000003
],
[
1.9033004999999998,
1.9033005,
2.330870865140557e-16
],
[
1.9033005,
0,
1.9033005000000003
],
[
0,
0,
0
],
[
1.9033004999999998,
1.9033005,
1.9033005000000003
]
] | [
[
3.806601,
0,
2.330870865140557e-16
],
[
-2.330870865140557e-16,
3.806601,
2.330870865140557e-16
],
[
0,
0,
3.806601
]
] | [
25,
25,
25,
13,
6
] | [
1,
1,
1
] | -0.191933 | 0 | 0 | 221 | 221 | [
"Mn",
"Al",
"C"
] |
mp-1111998 | mp-1111998 | K2ScAgBr6 | # generated using pymatgen
data_K2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77842067
_cell_length_b 7.77842067
_cell_length_c 7.77842067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScAgBr6
_chemical_formula_sum 'K2 Sc1 Ag1 Br6'
_cell_volume 332.78158200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.75847600 0.24152400 0.24152400 1
Br Br5 1 0.24152400 0.24152400 0.75847600 1
Br Br6 1 0.24152400 0.75847600 0.75847600 1
Br Br7 1 0.24152400 0.75847600 0.24152400 1
Br Br8 1 0.75847600 0.24152400 0.75847600 1
Br Br9 1 0.75847600 0.75847600 0.24152400 1
| # generated using pymatgen
data_K2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00034801
_cell_length_b 11.00034801
_cell_length_c 11.00034801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScAgBr6
_chemical_formula_sum 'K8 Sc4 Ag4 Br24'
_cell_volume 1331.12632994
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24152400 0.00000000 1.0
Br Br17 1 0.74152400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75847600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74152400 1.0
Br Br20 1 0.00000000 0.50000000 0.25847600 1.0
Br Br21 1 0.75847600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74152400 0.50000000 1.0
Br Br23 1 0.74152400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25847600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24152400 1.0
Br Br26 1 0.00000000 0.00000000 0.75847600 1.0
Br Br27 1 0.75847600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24152400 0.50000000 1.0
Br Br29 1 0.24152400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75847600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24152400 1.0
Br Br32 1 0.50000000 0.50000000 0.75847600 1.0
Br Br33 1 0.25847600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74152400 0.00000000 1.0
Br Br35 1 0.24152400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25847600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74152400 1.0
Br Br38 1 0.50000000 0.00000000 0.25847600 1.0
Br Br39 1 0.25847600 0.50000000 0.00000000 1.0
| [
[
2.2454366338473224,
1.5877634705181387,
3.8892103349999987
],
[
6.736309901541974,
4.763290411554414,
11.667631005
],
[
0,
0,
0
],
[
4.490873267694648,
3.175526941036276,
7.778420669999999
],
[
3.3300903089540066,
4.817121944258861,
5.767... | [
[
6.736309901541975,
0,
3.8892103349999996
],
[
2.245436633847325,
6.351053882072552,
3.889210335000001
],
[
0,
0,
7.77842067
]
] | [
19,
19,
21,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.765207 | 2.8835 | 0.000628 | 225 | 225 | [
"Ag",
"Br",
"K",
"Sc"
] |
mp-20580 | mp-20580 | NiRhF6 | # generated using pymatgen
data_NiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42135359
_cell_length_b 5.42135359
_cell_length_c 5.42135369
_cell_angle_alpha 56.16887251
_cell_angle_beta 56.16887251
_cell_angle_gamma 56.16887742
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRhF6
_chemical_formula_sum 'Ni1 Rh1 F6'
_cell_volume 102.67753388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.10938000 0.38069500 0.75724100 1
F F3 1 0.75724100 0.10938000 0.38069500 1
F F4 1 0.61930500 0.24275900 0.89062000 1
F F5 1 0.24275900 0.89062000 0.61930500 1
F F6 1 0.89062000 0.61930500 0.24275900 1
F F7 1 0.38069500 0.75724100 0.10938000 1
| # generated using pymatgen
data_NiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10444582
_cell_length_b 5.10444582
_cell_length_c 13.65113828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRhF6
_chemical_formula_sum 'Ni3 Rh3 F18'
_cell_volume 308.03260925
_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
Ni Ni0 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni1 1 1.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.02694133 0.32519767 0.08243867 1.0
F F7 1 0.67480233 0.70174367 0.08243867 1.0
F F8 1 0.36841033 0.36027467 0.25089467 1.0
F F9 1 0.99186433 0.63158967 0.25089467 1.0
F F10 1 0.63972533 0.00813567 0.25089467 1.0
F F11 1 0.29825633 0.97305867 0.08243867 1.0
F F12 1 0.69360800 0.65853100 0.41577200 1.0
F F13 1 0.34146900 0.03507700 0.41577200 1.0
F F14 1 0.03507700 0.69360800 0.58422800 1.0
F F15 1 0.65853100 0.96492300 0.58422800 1.0
F F16 1 0.30639200 0.34146900 0.58422800 1.0
F F17 1 0.96492300 0.30639200 0.41577200 1.0
F F18 1 0.36027467 0.99186433 0.74910533 1.0
F F19 1 0.00813567 0.36841033 0.74910533 1.0
F F20 1 0.70174367 0.02694133 0.91756133 1.0
F F21 1 0.32519767 0.29825633 0.91756133 1.0
F F22 1 0.97305867 0.67480233 0.91756133 1.0
F F23 1 0.63158967 0.63972533 0.74910533 1.0
| [
[
3.057000782337261,
2.1027860829426883,
5.113708251318821
],
[
0,
0,
0
],
[
1.890595299422301,
0.46000548350454257,
5.258231797255656
],
[
1.7121814928591634,
3.1846316724672086,
6.1630836611793836
],
[
2.09068638131242,
2.604531870193643,
... | [
[
4.5034215147640255,
0,
2.403031406318821
],
[
1.6105800499104965,
4.205572165885377,
2.4030314063188216
],
[
0,
0,
5.42135369
]
] | [
28,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.995399 | 0.0064 | 0 | 148 | 148 | [
"F",
"Ni",
"Rh"
] |
mp-13139 | mp-13139 | SrLiGe2 | # generated using pymatgen
data_SrLiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49130100
_cell_length_b 7.21651800
_cell_length_c 11.62549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiGe2
_chemical_formula_sum 'Sr4 Li4 Ge8'
_cell_volume 376.80039731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13733800 0.14472200 1
Sr Sr1 1 0.75000000 0.86266200 0.85527800 1
Sr Sr2 1 0.25000000 0.63733800 0.35527800 1
Sr Sr3 1 0.75000000 0.36266200 0.64472200 1
Li Li4 1 0.25000000 0.12438800 0.43941800 1
Li Li5 1 0.75000000 0.87561200 0.56058200 1
Li Li6 1 0.25000000 0.62438800 0.06058200 1
Li Li7 1 0.75000000 0.37561200 0.93941800 1
Ge Ge8 1 0.75000000 0.46352100 0.16089200 1
Ge Ge9 1 0.25000000 0.53647900 0.83910800 1
Ge Ge10 1 0.75000000 0.96352100 0.33910800 1
Ge Ge11 1 0.25000000 0.03647900 0.66089200 1
Ge Ge12 1 0.75000000 0.30923800 0.35707300 1
Ge Ge13 1 0.25000000 0.69076200 0.64292700 1
Ge Ge14 1 0.75000000 0.80923800 0.14292700 1
Ge Ge15 1 0.25000000 0.19076200 0.85707300 1
| # generated using pymatgen
data_SrLiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49130100
_cell_length_b 7.21651800
_cell_length_c 11.62549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiGe2
_chemical_formula_sum 'Sr4 Li4 Ge8'
_cell_volume 376.80039731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63733800 0.64472200 1.0
Sr Sr1 1 0.75000000 0.36266200 0.35527800 1.0
Sr Sr2 1 0.25000000 0.13733800 0.85527800 1.0
Sr Sr3 1 0.75000000 0.86266200 0.14472200 1.0
Li Li4 1 0.25000000 0.62438800 0.93941800 1.0
Li Li5 1 0.75000000 0.37561200 0.06058200 1.0
Li Li6 1 0.25000000 0.12438800 0.56058200 1.0
Li Li7 1 0.75000000 0.87561200 0.43941800 1.0
Ge Ge8 1 0.75000000 0.96352100 0.66089200 1.0
Ge Ge9 1 0.25000000 0.03647900 0.33910800 1.0
Ge Ge10 1 0.75000000 0.46352100 0.83910800 1.0
Ge Ge11 1 0.25000000 0.53647900 0.16089200 1.0
Ge Ge12 1 0.75000000 0.80923800 0.85707300 1.0
Ge Ge13 1 0.25000000 0.19076200 0.14292700 1.0
Ge Ge14 1 0.75000000 0.30923800 0.64292700 1.0
Ge Ge15 1 0.25000000 0.69076200 0.35707300 1.0
| [
[
1.12282525,
0.9911021490839999,
1.682465032112
],
[
3.3684757499999995,
6.225415850916,
9.943030967888001
],
[
1.1228252499999998,
4.599361149083999,
4.130282967888
],
[
3.36847575,
2.617156850916,
7.495213032112001
],
[
1.12282525,
0.8976482... | [
[
4.491301,
0,
2.7501286968286533e-16
],
[
-4.418842834844629e-16,
7.216518,
4.418842834844629e-16
],
[
0,
0,
11.625496
]
] | [
38,
38,
38,
38,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.531462 | 0 | 0 | 62 | 62 | [
"Ge",
"Li",
"Sr"
] |
mp-1219732 | mp-1219732 | Pt4SeS3 | # generated using pymatgen
data_Pt4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58052600
_cell_length_b 3.58052600
_cell_length_c 12.40595200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt4SeS3
_chemical_formula_sum 'Pt4 Se1 S3'
_cell_volume 159.04636945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.86662000 1
Pt Pt1 1 0.50000000 0.00000000 0.37791000 1
Pt Pt2 1 0.00000000 0.50000000 0.62209000 1
Pt Pt3 1 0.00000000 0.50000000 0.13338000 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.00000000 0.00000000 0.50000000 1
S S6 1 0.00000000 0.00000000 0.74413200 1
S S7 1 0.00000000 0.00000000 0.25586800 1
| # generated using pymatgen
data_Pt4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58052600
_cell_length_b 3.58052600
_cell_length_c 12.40595200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt4SeS3
_chemical_formula_sum 'Pt4 Se1 S3'
_cell_volume 159.04636945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.86662000 1.0
Pt Pt1 1 0.50000000 0.00000000 0.37791000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.62209000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.13338000 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.74413200 1.0
S S7 1 0.00000000 0.00000000 0.25586800 1.0
| [
[
1.790263,
0,
10.75124612224
],
[
1.790263,
0,
4.68833332032
],
[
-1.096219926290969e-16,
1.790263,
7.71761867968
],
[
-1.096219926290969e-16,
1.790263,
1.6547058777599999
],
[
0,
0,
0
],
[
0,
0,
6.202976
],
[
0,
... | [
[
3.580526,
0,
2.192439852581938e-16
],
[
-2.192439852581938e-16,
3.580526,
2.192439852581938e-16
],
[
0,
0,
12.405952
]
] | [
78,
78,
78,
78,
34,
16,
16,
16
] | [
1,
1,
1
] | -0.615276 | 0.3024 | 0.018534 | 115 | 115 | [
"Pt",
"S",
"Se"
] |
mp-1222392 | mp-1222392 | LiUI6 | # generated using pymatgen
data_LiUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61748358
_cell_length_b 7.61748358
_cell_length_c 7.41638487
_cell_angle_alpha 79.24666889
_cell_angle_beta 79.24666889
_cell_angle_gamma 117.39498769
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiUI6
_chemical_formula_sum 'Li1 U1 I6'
_cell_volume 356.59529700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84552500 0.15447500 0.50000000 1
U U1 1 0.00094300 0.99905700 0.00000000 1
I I2 1 0.22603200 0.23417600 0.23532900 1
I I3 1 0.76582400 0.77396800 0.76467100 1
I I4 1 0.06323400 0.38399000 0.74513500 1
I I5 1 0.39269900 0.07626700 0.75757900 1
I I6 1 0.92373300 0.60730100 0.24242100 1
I I7 1 0.61601000 0.93676600 0.25486500 1
| # generated using pymatgen
data_LiUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91542600
_cell_length_b 13.01730600
_cell_length_c 7.41638487
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.04592915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiUI6
_chemical_formula_sum 'Li2 U2 I12'
_cell_volume 713.19059408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65447500 0.50000000 1.0
Li Li1 1 0.00000000 0.15447500 0.50000000 1.0
U U2 1 0.50000000 0.49905700 0.00000000 1.0
U U3 1 0.00000000 0.99905700 0.00000000 1.0
I I4 1 0.76989600 0.00407200 0.23532900 1.0
I I5 1 0.23010400 0.00407200 0.76467100 1.0
I I6 1 0.77638800 0.16037800 0.74513500 1.0
I I7 1 0.76551700 0.84178400 0.75757900 1.0
I I8 1 0.23448300 0.84178400 0.24242100 1.0
I I9 1 0.22361200 0.16037800 0.25486500 1.0
I I10 1 0.26989600 0.50407200 0.23532900 1.0
I I11 1 0.73010400 0.50407200 0.76467100 1.0
I I12 1 0.27638800 0.66037800 0.74513500 1.0
I I13 1 0.26551700 0.34178400 0.75757900 1.0
I I14 1 0.73448300 0.34178400 0.24242100 1.0
I I15 1 0.72361200 0.66037800 0.25486500 1.0
| [
[
3.316772078967803,
0.9924855462920817,
5.207463327488313
],
[
5.17580749897599,
6.418835620145189,
-4.878241834583583
],
[
5.0768494871217476,
1.5045560465350025,
-0.15710477480509288
],
[
0.07976323043633836,
4.972662588073086,
2.795276760353583
],
... | [
[
7.286149827470291,
0,
-1.3837576491638823
],
[
-2.1123342597011994,
6.424894295465815,
-3.504972661655582
],
[
0,
0,
7.617483579999999
]
] | [
3,
92,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.162662 | 0.6481 | 0 | 5 | 5 | [
"I",
"Li",
"U"
] |
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