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-1185092 | mp-1185092 | LaZn2Ag | # generated using pymatgen
data_LaZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93411475
_cell_length_b 4.93411475
_cell_length_c 4.93411475
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn2Ag
_chemical_formula_sum 'La1 Zn2 Ag1'
_cell_volume 84.94009431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97789200
_cell_length_b 6.97789200
_cell_length_c 6.97789200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn2Ag
_chemical_formula_sum 'La4 Zn8 Ag4'
_cell_volume 339.76037690
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 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
| [
[
0,
0,
0
],
[
4.2730687186875045,
3.0215158674600455,
7.401172125
],
[
1.4243562395625011,
1.0071719558200145,
2.4670573749999996
],
[
2.8487124791250036,
2.01434391164003,
4.93411475
]
] | [
[
4.2730687186875045,
0,
2.4670573750000004
],
[
1.4243562395625016,
4.028687823280062,
2.4670573750000004
],
[
0,
0,
4.93411475
]
] | [
57,
30,
30,
47
] | [
1,
1,
1
] | -0.281543 | 0 | 0.044067 | 225 | 225 | [
"Ag",
"La",
"Zn"
] |
mp-636320 | mp-636320 | TiGaFe2 | # generated using pymatgen
data_TiGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10235212
_cell_length_b 4.10235212
_cell_length_c 4.10235212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFe2
_chemical_formula_sum 'Ti1 Ga1 Fe2'
_cell_volume 48.81842962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TiGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80160201
_cell_length_b 5.80160201
_cell_length_c 5.80160201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFe2
_chemical_formula_sum 'Ti4 Ga4 Fe8'
_cell_volume 195.27371908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.368494100792633,
1.6747782398708042,
4.102352120000001
],
[
1.1842470503963163,
0.8373891199354029,
2.0511760600000013
],
[
3.552741151188948,
2.5121673598062064,
6.153528180000001
]
] | [
[
3.5527411511889477,
0,
2.0511760600000004
],
[
1.184247050396316,
3.3495564797416084,
2.0511760600000004
],
[
0,
0,
4.10235212
]
] | [
22,
31,
26,
26
] | [
1,
1,
1
] | -0.360477 | 0 | 0 | 225 | 225 | [
"Ti",
"Ga",
"Fe"
] |
mp-22619 | mp-22619 | NiP2 | # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45283500
_cell_length_b 5.45283500
_cell_length_c 5.45283500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP2
_chemical_formula_sum 'Ni4 P8'
_cell_volume 162.13137619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.38393600 0.11606400 0.88393600 1
P P5 1 0.11606400 0.88393600 0.38393600 1
P P6 1 0.88393600 0.38393600 0.11606400 1
P P7 1 0.61606400 0.61606400 0.61606400 1
P P8 1 0.38393600 0.38393600 0.38393600 1
P P9 1 0.11606400 0.61606400 0.88393600 1
P P10 1 0.88393600 0.11606400 0.61606400 1
P P11 1 0.61606400 0.88393600 0.11606400 1
| # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45283500
_cell_length_b 5.45283500
_cell_length_c 5.45283500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP2
_chemical_formula_sum 'Ni4 P8'
_cell_volume 162.13137619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.38393600 0.11606400 0.88393600 1.0
P P5 1 0.11606400 0.88393600 0.38393600 1.0
P P6 1 0.88393600 0.38393600 0.11606400 1.0
P P7 1 0.61606400 0.61606400 0.61606400 1.0
P P8 1 0.38393600 0.38393600 0.38393600 1.0
P P9 1 0.11606400 0.61606400 0.88393600 1.0
P P10 1 0.88393600 0.11606400 0.61606400 1.0
P P11 1 0.61606400 0.88393600 0.11606400 1.0
| [
[
-1.6694492322571644e-16,
2.7264175,
2.7264175
],
[
2.7264175,
2.7264175,
3.338898464514329e-16
],
[
2.7264175,
0,
2.7264175
],
[
0,
0,
0
],
[
2.09353965856,
0.63287784144,
4.819957158560001
],
[
0.6328778414399997,
4.819957158... | [
[
5.452835,
0,
3.338898464514329e-16
],
[
-3.338898464514329e-16,
5.452835,
3.338898464514329e-16
],
[
0,
0,
5.452835
]
] | [
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.371596 | 0 | 0 | 205 | 205 | [
"Ni",
"P"
] |
mp-1111483 | mp-1111483 | Rb2CuPdF6 | # generated using pymatgen
data_Rb2CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00790872
_cell_length_b 6.00790872
_cell_length_c 6.00790872
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuPdF6
_chemical_formula_sum 'Rb2 Cu1 Pd1 F6'
_cell_volume 153.33983098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25605500 0.25605500 0.74394500 1
F F5 1 0.25605500 0.74394500 0.74394500 1
F F6 1 0.74394500 0.74394500 0.25605500 1
F F7 1 0.25605500 0.74394500 0.25605500 1
F F8 1 0.74394500 0.25605500 0.74394500 1
F F9 1 0.74394500 0.25605500 0.25605500 1
| # generated using pymatgen
data_Rb2CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49646599
_cell_length_b 8.49646599
_cell_length_c 8.49646599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuPdF6
_chemical_formula_sum 'Rb8 Cu4 Pd4 F24'
_cell_volume 613.35932248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 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 0.75605500 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.74394500 0.00000000 1.0
F F18 1 0.74394500 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75605500 1.0
F F20 1 0.00000000 0.50000000 0.24394500 1.0
F F21 1 0.00000000 0.25605500 0.00000000 1.0
F F22 1 0.75605500 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.24394500 0.50000000 1.0
F F24 1 0.74394500 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25605500 1.0
F F26 1 0.00000000 0.00000000 0.74394500 1.0
F F27 1 0.00000000 0.75605500 0.50000000 1.0
F F28 1 0.25605500 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.74394500 0.50000000 1.0
F F30 1 0.24394500 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25605500 1.0
F F32 1 0.50000000 0.50000000 0.74394500 1.0
F F33 1 0.50000000 0.25605500 0.50000000 1.0
F F34 1 0.25605500 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.24394500 0.00000000 1.0
F F36 1 0.24394500 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75605500 1.0
F F38 1 0.50000000 0.00000000 0.24394500 1.0
F F39 1 0.50000000 0.75605500 0.00000000 1.0
| [
[
5.20300157513805,
3.6790776963044025,
9.01186308
],
[
1.7343338583793502,
1.2263592321014685,
3.003954360000002
],
[
3.4686677167587,
2.4527184642029356,
6.007908720000001
],
[
0,
0,
0
],
[
1.7763394244292976,
1.2560616527029662,
6.007908... | [
[
5.20300157513805,
0,
3.0039543600000007
],
[
1.7343338583793497,
4.905436928405869,
3.0039543600000003
],
[
0,
0,
6.007908719999999
]
] | [
37,
37,
29,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.227842 | 0 | 0.022821 | 225 | 225 | [
"Cu",
"F",
"Pd",
"Rb"
] |
mp-1184399 | mp-1184399 | Gd2MgRu | # generated using pymatgen
data_Gd2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08496326
_cell_length_b 5.08496326
_cell_length_c 5.08496326
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgRu
_chemical_formula_sum 'Gd2 Mg1 Ru1'
_cell_volume 92.97120485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.24999900 0.24999900 0.24999900 1
Ru Ru3 1 0.74999900 0.74999900 0.74999900 1
| # generated using pymatgen
data_Gd2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19122401
_cell_length_b 7.19122401
_cell_length_c 7.19122401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgRu
_chemical_formula_sum 'Gd8 Mg4 Ru4'
_cell_volume 371.88482040
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.75000000 1.0
Gd Gd1 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd2 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd3 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd4 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd5 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd6 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.9358049069803576,
2.0759275579665526,
5.084963260000001
],
[
4.403695617250908,
3.113895488804944,
7.627444890000002
],
[
1.4678907102705507,
1.0379679308383922,
2.542481630000001
]
] | [
[
4.403707360470536,
0,
2.542481630000001
],
[
1.4679024534901788,
4.151855115933104,
2.5424816300000006
],
[
0,
0,
5.084963260000001
]
] | [
64,
64,
12,
44
] | [
1,
1,
1
] | -0.164462 | 0 | 0 | 225 | 225 | [
"Gd",
"Mg",
"Ru"
] |
mp-754031 | mp-754031 | YBrO | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34657351
_cell_length_b 10.34657351
_cell_length_c 10.34657331
_cell_angle_alpha 21.53661976
_cell_angle_beta 21.53661976
_cell_angle_gamma 21.53662027
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBrO
_chemical_formula_sum 'Y2 Br2 O2'
_cell_volume 130.78586656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28609500 0.28609500 0.28609500 1
Y Y1 1 0.71390500 0.71390500 0.71390500 1
Br Br2 1 0.11116500 0.11116500 0.11116500 1
Br Br3 1 0.88883500 0.88883500 0.88883500 1
O O4 1 0.36181800 0.36181800 0.36181800 1
O O5 1 0.63818200 0.63818200 0.63818200 1
| # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86626594
_cell_length_b 3.86626594
_cell_length_c 30.30874794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBrO
_chemical_formula_sum 'Y6 Br6 O6'
_cell_volume 392.35760435
_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
Y Y0 1 0.00000000 0.00000000 0.28609500 1.0
Y Y1 1 0.66666667 0.33333333 0.04723833 1.0
Y Y2 1 0.66666667 0.33333333 0.61942833 1.0
Y Y3 1 0.33333333 0.66666667 0.38057167 1.0
Y Y4 1 0.33333333 0.66666667 0.95276167 1.0
Y Y5 1 0.00000000 0.00000000 0.71390500 1.0
Br Br6 1 0.00000000 0.00000000 0.11116500 1.0
Br Br7 1 0.66666667 0.33333333 0.22216833 1.0
Br Br8 1 0.66666667 0.33333333 0.44449833 1.0
Br Br9 1 0.33333333 0.66666667 0.55550167 1.0
Br Br10 1 0.33333333 0.66666667 0.77783167 1.0
Br Br11 1 0.00000000 0.00000000 0.88883500 1.0
O O12 1 0.33333333 0.66666667 0.02848467 1.0
O O13 1 0.33333333 0.66666667 0.30484867 1.0
O O14 1 0.00000000 0.00000000 0.36181800 1.0
O O15 1 0.00000000 0.00000000 0.63818200 1.0
O O16 1 0.66666667 0.33333333 0.69515133 1.0
O O17 1 0.66666667 0.33333333 0.97151533 1.0
| [
[
1.6103095656904522,
0.9521350716381115,
1.8795947436092393
],
[
4.018273826855564,
2.3759030682738462,
9.911708837743248
],
[
0.6257014728323779,
0.36996135982331263,
7.056646284596449
],
[
5.002881919713638,
2.958076780088645,
4.73465729675604
],
[
... | [
[
3.798183831137392,
0,
0.7223651356762438
],
[
1.8303995614086233,
3.328038139911957,
0.7223651356762438
],
[
0,
0,
10.34657331
]
] | [
39,
39,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.317991 | 3.8266 | 0 | 166 | 166 | [
"Br",
"O",
"Y"
] |
mp-15777 | mp-15777 | Zn(GaTe2)2 | # generated using pymatgen
data_Zn(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38847381
_cell_length_b 7.38847381
_cell_length_c 7.38847381
_cell_angle_alpha 131.46755022
_cell_angle_beta 131.46755022
_cell_angle_gamma 71.07128468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaTe2)2
_chemical_formula_sum 'Zn1 Ga2 Te4'
_cell_volume 221.74431699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Te Te3 1 0.10252300 0.59963800 0.96895100 1
Te Te4 1 0.86642800 0.89747700 0.49711500 1
Te Te5 1 0.40036200 0.36931300 0.50288500 1
Te Te6 1 0.63068700 0.13357200 0.03104900 1
| # generated using pymatgen
data_Zn(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07298600
_cell_length_b 6.07298600
_cell_length_c 12.02480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaTe2)2
_chemical_formula_sum 'Zn2 Ga4 Te8'
_cell_volume 443.48863375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.75000000 1.0
Te Te6 1 0.76696700 0.26408200 0.36660500 1.0
Te Te7 1 0.23591800 0.26696700 0.13339500 1.0
Te Te8 1 0.76408200 0.73303300 0.13339500 1.0
Te Te9 1 0.23303300 0.73591800 0.36660500 1.0
Te Te10 1 0.26696700 0.76408200 0.86660500 1.0
Te Te11 1 0.73591800 0.76696700 0.63339500 1.0
Te Te12 1 0.26408200 0.23303300 0.63339500 1.0
Te Te13 1 0.73303300 0.23591800 0.86660500 1.0
| [
[
0,
0,
0
],
[
2.2056296747484003,
2.7104374925056383,
-2.4958577298834603
],
[
0.540238724169274,
4.065656238758457,
1.1983791750105075
],
[
0.4173206908106611,
0.7240771134979264,
4.828043351486679
],
[
4.381368664697547,
2.0019996033394705,
... | [
[
5.536411575906653,
0,
-2.4958577296713975
],
[
-1.1251522264098521,
5.4208749850112765,
-2.4958577300955236
],
[
0,
0,
7.38847381
]
] | [
30,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.625314 | 1.4483 | 0 | 82 | 82 | [
"Zn",
"Ga",
"Te"
] |
mp-1216033 | mp-1216033 | YAlFe | # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40634457
_cell_length_b 5.39503609
_cell_length_c 8.59008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92705210
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlFe
_chemical_formula_sum 'Y4 Al4 Fe4'
_cell_volume 217.14247593
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66484500 0.33239500 0.56474500 1
Y Y1 1 0.32615900 0.66306400 0.44847300 1
Y Y2 1 0.32615900 0.66306400 0.05152700 1
Y Y3 1 0.66484500 0.33239500 0.93525500 1
Al Al4 1 0.67302700 0.83651500 0.75000000 1
Al Al5 1 0.83687300 0.67458400 0.25000000 1
Al Al6 1 0.83682700 0.16222100 0.25000000 1
Al Al7 1 0.32793200 0.16393400 0.25000000 1
Fe Fe8 1 0.01505000 0.00762900 0.51258300 1
Fe Fe9 1 0.01505000 0.00762900 0.98741700 1
Fe Fe10 1 0.15664000 0.32273400 0.75000000 1
Fe Fe11 1 0.15659100 0.83383800 0.75000000 1
| # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39503609
_cell_length_b 9.37093916
_cell_length_c 8.59008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlFe
_chemical_formula_sum 'Y8 Al8 Fe8'
_cell_volume 434.28495292
_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
Y Y0 1 0.00000000 0.66755000 0.18525500 1.0
Y Y1 1 0.50000000 0.83689300 0.30152700 1.0
Y Y2 1 0.50000000 0.83689300 0.69847300 1.0
Y Y3 1 0.00000000 0.66755000 0.81474500 1.0
Y Y4 1 0.50000000 0.16755000 0.18525500 1.0
Y Y5 1 0.00000000 0.33689300 0.30152700 1.0
Y Y6 1 0.00000000 0.33689300 0.69847300 1.0
Y Y7 1 0.50000000 0.16755000 0.81474500 1.0
Al Al8 1 0.50000000 0.66345900 0.00000000 1.0
Al Al9 1 0.74382500 0.58153600 0.50000000 1.0
Al Al10 1 0.25617500 0.58153600 0.50000000 1.0
Al Al11 1 0.00000000 0.83600650 0.50000000 1.0
Al Al12 1 0.00000000 0.16345900 0.00000000 1.0
Al Al13 1 0.24382500 0.08153600 0.50000000 1.0
Al Al14 1 0.75617500 0.08153600 0.50000000 1.0
Al Al15 1 0.50000000 0.33600650 0.50000000 1.0
Fe Fe16 1 0.00000000 0.99244750 0.23741700 1.0
Fe Fe17 1 0.00000000 0.99244750 0.76258300 1.0
Fe Fe18 1 0.75555850 0.92165250 0.00000000 1.0
Fe Fe19 1 0.24444150 0.92165250 0.00000000 1.0
Fe Fe20 1 0.50000000 0.49244750 0.23741700 1.0
Fe Fe21 1 0.50000000 0.49244750 0.76258300 1.0
Fe Fe22 1 0.25555850 0.42165250 0.00000000 1.0
Fe Fe23 1 0.74444150 0.42165250 0.00000000 1.0
| [
[
-0.00005708911921029196,
3.11511101708686,
4.851205859090002
],
[
2.697500877321141,
1.5282080698840075,
3.852419844786001
],
[
2.697500877321141,
1.5282080698840075,
0.44262115521400086
],
[
-0.00005708911921029196,
3.11511101708686,
8.033917140910003
... | [
[
5.39503609,
0,
3.303506839451476e-16
],
[
-2.6978270683237593,
4.685469571233686,
1.5315801263567734e-15
],
[
0,
0,
8.590082
]
] | [
39,
39,
39,
39,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.289994 | 0 | 0.01418 | 38 | 38 | [
"Al",
"Fe",
"Y"
] |
mp-1215613 | mp-1215613 | Yb7MgPt4 | # generated using pymatgen
data_Yb7MgPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33864900
_cell_length_b 7.50022700
_cell_length_c 8.83753273
_cell_angle_alpha 89.66871146
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb7MgPt4
_chemical_formula_sum 'Yb7 Mg1 Pt4'
_cell_volume 287.57604065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.52869900 0.82698500 1
Yb Yb1 1 0.50000000 0.02192700 0.66422600 1
Yb Yb2 1 0.00000000 0.47911100 0.17783800 1
Yb Yb3 1 0.00000000 0.96288300 0.33410200 1
Yb Yb4 1 0.50000000 0.14627600 0.06884000 1
Yb Yb5 1 0.00000000 0.36165000 0.56334600 1
Yb Yb6 1 0.00000000 0.85230000 0.93249100 1
Mg Mg7 1 0.50000000 0.64531600 0.43421100 1
Pt Pt8 1 0.50000000 0.75543100 0.13128900 1
Pt Pt9 1 0.50000000 0.26780400 0.37561600 1
Pt Pt10 1 0.00000000 0.24106300 0.87435000 1
Pt Pt11 1 0.00000000 0.73753900 0.61670700 1
| # generated using pymatgen
data_Yb7MgPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50022700
_cell_length_b 4.33864900
_cell_length_c 8.83753273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.33128854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb7MgPt4
_chemical_formula_sum 'Yb7 Mg1 Pt4'
_cell_volume 287.57604067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47130100 0.50000000 0.82698500 1.0
Yb Yb1 1 0.97807300 0.50000000 0.66422600 1.0
Yb Yb2 1 0.52088900 0.00000000 0.17783800 1.0
Yb Yb3 1 0.03711700 0.00000000 0.33410200 1.0
Yb Yb4 1 0.85372400 0.50000000 0.06884000 1.0
Yb Yb5 1 0.63835000 0.00000000 0.56334600 1.0
Yb Yb6 1 0.14770000 0.00000000 0.93249100 1.0
Mg Mg7 1 0.35468400 0.50000000 0.43421100 1.0
Pt Pt8 1 0.24456900 0.50000000 0.13128900 1.0
Pt Pt9 1 0.73219600 0.50000000 0.37561600 1.0
Pt Pt10 1 0.75893700 0.00000000 0.87435000 1.0
Pt Pt11 1 0.26246100 0.00000000 0.61670700 1.0
| [
[
2.1693244999999997,
3.9652962290637683,
7.331434903585686
],
[
2.1693245,
0.1644547283325318,
5.871069915418378
],
[
-2.200311386029359e-16,
3.593381189680652,
1.5924265795914507
],
[
-4.422028357341216e-16,
7.221720353035675,
2.9943943599719707
],
[... | [
[
4.338649,
0,
2.6566563052369323e-16
],
[
-4.592487724200361e-16,
7.500101625052758,
0.04336663936689176
],
[
0,
0,
8.83753273
]
] | [
70,
70,
70,
70,
70,
70,
70,
12,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.936939 | 0 | 0 | 6 | 6 | [
"Mg",
"Pt",
"Yb"
] |
mp-550805 | mp-550805 | LuBi2ClO4 | # generated using pymatgen
data_LuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85715100
_cell_length_b 3.85715100
_cell_length_c 9.01524300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBi2ClO4
_chemical_formula_sum 'Lu1 Bi2 Cl1 O4'
_cell_volume 134.12530400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.27571400 1
Bi Bi2 1 0.50000000 0.50000000 0.72428600 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.85156500 1
O O5 1 0.00000000 0.50000000 0.85156500 1
O O6 1 0.50000000 0.00000000 0.14843500 1
O O7 1 0.00000000 0.50000000 0.14843500 1
| # generated using pymatgen
data_LuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85715100
_cell_length_b 3.85715100
_cell_length_c 9.01524300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBi2ClO4
_chemical_formula_sum 'Lu1 Bi2 Cl1 O4'
_cell_volume 134.12530400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.27571400 1.0
Bi Bi2 1 0.50000000 0.50000000 0.72428600 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.85156500 1.0
O O5 1 0.00000000 0.50000000 0.85156500 1.0
O O6 1 0.50000000 0.00000000 0.14843500 1.0
O O7 1 0.00000000 0.50000000 0.14843500 1.0
| [
[
0,
0,
0
],
[
1.9285754999999998,
1.9285755,
2.4856287085020004
],
[
1.9285754999999998,
1.9285755,
6.529614291498
],
[
0,
0,
4.5076215
],
[
1.9285755,
0,
7.677065405295
],
[
-1.1809119064945032e-16,
1.9285755,
7.6770654052... | [
[
3.857151,
0,
2.3618238129890064e-16
],
[
-2.3618238129890064e-16,
3.857151,
2.3618238129890064e-16
],
[
0,
0,
9.015243
]
] | [
71,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.482078 | 1.5321 | 0 | 123 | 123 | [
"Bi",
"Cl",
"Lu",
"O"
] |
mp-1222884 | mp-1222884 | LaAlSi | # generated using pymatgen
data_LaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98149127
_cell_length_b 7.98149127
_cell_length_c 7.98149127
_cell_angle_alpha 148.56094097
_cell_angle_beta 148.56094097
_cell_angle_gamma 45.05798193
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlSi
_chemical_formula_sum 'La2 Al2 Si2'
_cell_volume 137.89419427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62502000 0.12502000 0.50000000 1
La La1 1 0.87502000 0.87502000 0.00000000 1
Al Al2 1 0.45828700 0.45828700 0.00000000 1
Al Al3 1 0.20828700 0.70828700 0.50000000 1
Si Si4 1 0.04169300 0.54169300 0.50000000 1
Si Si5 1 0.29169300 0.29169300 0.00000000 1
| # generated using pymatgen
data_LaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32482800
_cell_length_b 4.32482800
_cell_length_c 14.74478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlSi
_chemical_formula_sum 'La4 Al4 Si4'
_cell_volume 275.78838836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.12502000 1.0
La La1 1 0.50000000 0.00000000 0.37502000 1.0
La La2 1 0.00000000 0.00000000 0.62502000 1.0
La La3 1 0.00000000 0.50000000 0.87502000 1.0
Al Al4 1 0.00000000 0.50000000 0.45828700 1.0
Al Al5 1 0.00000000 0.00000000 0.20828700 1.0
Al Al6 1 0.50000000 0.00000000 0.95828700 1.0
Al Al7 1 0.50000000 0.50000000 0.70828700 1.0
Si Si8 1 0.00000000 0.00000000 0.04169300 1.0
Si Si9 1 0.00000000 0.50000000 0.29169300 1.0
Si Si10 1 0.50000000 0.50000000 0.54169300 1.0
Si Si11 1 0.50000000 0.00000000 0.79169300 1.0
| [
[
2.5607765295891167,
0.5188322713090588,
1.1168556165514514
],
[
3.3542059469507417,
3.6313278998628427,
3.9358817954507344
],
[
1.7567472524173329,
1.901888378830704,
6.241659790686179
],
[
0.6335313662711859,
2.939386921681965,
2.250914155540792
],
... | [
[
4.163077075800066,
0,
-1.171719455664556
],
[
-0.3297864687845216,
4.149994171405044,
-1.1717194562461046
],
[
0,
0,
7.98149127
]
] | [
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.653455 | 0 | 0 | 109 | 109 | [
"Al",
"La",
"Si"
] |
mp-861914 | mp-861914 | Ba3Co(CN)3 | # generated using pymatgen
data_Ba3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11995054
_cell_length_b 9.11995054
_cell_length_c 5.82949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000389
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Co(CN)3
_chemical_formula_sum 'Ba6 Co2 C6 N6'
_cell_volume 419.90069069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93022300 0.62167900 0.75000000 1
Ba Ba1 1 0.06977700 0.37832100 0.25000000 1
Ba Ba2 1 0.37832100 0.30854400 0.75000000 1
Ba Ba3 1 0.69145600 0.06977700 0.75000000 1
Ba Ba4 1 0.30854400 0.93022300 0.25000000 1
Ba Ba5 1 0.62167900 0.69145600 0.25000000 1
Co Co6 1 0.33333300 0.66666700 0.75000000 1
Co Co7 1 0.66666700 0.33333300 0.25000000 1
C C8 1 0.15543500 0.45808500 0.75000000 1
C C9 1 0.54191500 0.69735000 0.75000000 1
C C10 1 0.45808500 0.30265000 0.25000000 1
C C11 1 0.84456500 0.54191500 0.25000000 1
C C12 1 0.30265000 0.84456500 0.75000000 1
C C13 1 0.69735000 0.15543500 0.25000000 1
N N14 1 0.03348900 0.31071100 0.75000000 1
N N15 1 0.96651100 0.68928900 0.25000000 1
N N16 1 0.72277800 0.03348900 0.25000000 1
N N17 1 0.68928900 0.72277800 0.75000000 1
N N18 1 0.31071100 0.27722200 0.25000000 1
N N19 1 0.27722200 0.96651100 0.75000000 1
| # generated using pymatgen
data_Ba3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11995054
_cell_length_b 9.11995054
_cell_length_c 5.82949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Co(CN)3
_chemical_formula_sum 'Ba6 Co2 C6 N6'
_cell_volume 419.90070752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93022300 0.62167900 0.75000000 1.0
Ba Ba1 1 0.06977700 0.37832100 0.25000000 1.0
Ba Ba2 1 0.37832100 0.30854400 0.75000000 1.0
Ba Ba3 1 0.69145600 0.06977700 0.75000000 1.0
Ba Ba4 1 0.30854400 0.93022300 0.25000000 1.0
Ba Ba5 1 0.62167900 0.69145600 0.25000000 1.0
Co Co6 1 0.33333333 0.66666667 0.75000000 1.0
Co Co7 1 0.66666667 0.33333333 0.25000000 1.0
C C8 1 0.15543500 0.45808500 0.75000000 1.0
C C9 1 0.54191500 0.69735000 0.75000000 1.0
C C10 1 0.45808500 0.30265000 0.25000000 1.0
C C11 1 0.84456500 0.54191500 0.25000000 1.0
C C12 1 0.30265000 0.84456500 0.75000000 1.0
C C13 1 0.69735000 0.15543500 0.25000000 1.0
N N14 1 0.03348900 0.31071100 0.75000000 1.0
N N15 1 0.96651100 0.68928900 0.25000000 1.0
N N16 1 0.72277800 0.03348900 0.25000000 1.0
N N17 1 0.68928900 0.72277800 0.75000000 1.0
N N18 1 0.31071100 0.27722200 0.25000000 1.0
N N19 1 0.27722200 0.96651100 0.75000000 1.0
| [
[
1.4573740000000002,
0.5511063195471387,
5.987863163587883
],
[
4.372122000000003,
7.347002219758645,
-1.427887357359154
],
[
1.4573740000000024,
4.91008821860708,
5.64874721865423
],
[
1.4573740000000015,
2.4369140011515644,
2.0433159639866174
],
[
... | [
[
5.829496,
0,
3.569536808521149e-16
],
[
3.023845113431378e-15,
7.898108539305785,
-4.559974733771272
],
[
0,
0,
9.11995054
]
] | [
56,
56,
56,
56,
56,
56,
27,
27,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.698172 | 0.8435 | 0 | 176 | 176 | [
"Ba",
"C",
"Co",
"N"
] |
mp-1229006 | mp-1229006 | AgSnTe2 | # generated using pymatgen
data_AgSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34439000
_cell_length_b 4.34439000
_cell_length_c 6.07455300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSnTe2
_chemical_formula_sum 'Ag1 Sn1 Te2'
_cell_volume 114.64943961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.00000000 0.00000000 0.50000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_AgSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34439000
_cell_length_b 4.34439000
_cell_length_c 6.07455300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSnTe2
_chemical_formula_sum 'Ag1 Sn1 Te2'
_cell_volume 114.64943961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.00000000 0.50000000 1.0
Te Te3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.172195,
2.172195,
3.0372765000000004
],
[
0,
0,
3.0372765
],
[
2.172195,
2.172195,
2.660171653873885e-16
]
] | [
[
4.34439,
0,
2.660171653873885e-16
],
[
-2.660171653873885e-16,
4.34439,
2.660171653873885e-16
],
[
0,
0,
6.074553
]
] | [
47,
50,
52,
52
] | [
1,
1,
1
] | -0.340617 | 0 | 0.036414 | 123 | 123 | [
"Ag",
"Sn",
"Te"
] |
mp-999052 | mp-999052 | Ti2MnAl | # generated using pymatgen
data_Ti2MnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41771326
_cell_length_b 4.41771326
_cell_length_c 4.41771326
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnAl
_chemical_formula_sum 'Ti2 Mn1 Al1'
_cell_volume 60.96457800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Ti2MnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24759001
_cell_length_b 6.24759001
_cell_length_c 6.24759001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnAl
_chemical_formula_sum 'Ti8 Mn4 Al4'
_cell_volume 243.85831283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Al Al12 1 0.75000000 0.75000000 0.25000000 1.0
Al Al13 1 0.75000000 0.25000000 0.75000000 1.0
Al Al14 1 0.25000000 0.75000000 0.75000000 1.0
Al Al15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.8258519097953685,
2.7052858292318094,
6.626569890000001
],
[
2.5505679398635785,
1.803523886154539,
4.417713259999999
],
[
1.2752839699317895,
0.9017619430772698,
2.208856629999999
]
] | [
[
3.825851909795369,
0,
2.2088566300000005
],
[
1.2752839699317888,
3.607047772309079,
2.2088566300000005
],
[
0,
0,
4.41771326
]
] | [
22,
22,
25,
13
] | [
1,
1,
1
] | -0.250024 | 0.0567 | 0.076759 | 216 | 216 | [
"Ti",
"Mn",
"Al"
] |
mp-1219514 | mp-1219514 | Sb3O7 | # generated using pymatgen
data_Sb3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39253401
_cell_length_b 7.39253401
_cell_length_c 7.39253401
_cell_angle_alpha 121.02514459
_cell_angle_beta 120.72300671
_cell_angle_gamma 88.49281297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O7
_chemical_formula_sum 'Sb6 O14'
_cell_volume 281.78773718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.50000000 0.50000000 0.00000000 1
Sb Sb1 1 0.00000000 0.50000000 0.50000000 1
Sb Sb2 1 0.00000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.06245900 0.33529300 0.16273700 1
O O7 1 0.06245900 0.89972300 0.72716600 1
O O8 1 0.31801100 0.06801100 0.25000000 1
O O9 1 0.67255700 0.89972300 0.33726300 1
O O10 1 0.67255700 0.33529300 0.77283400 1
O O11 1 0.67498200 0.42498200 0.25000000 1
O O12 1 0.93754100 0.66470700 0.83726300 1
O O13 1 0.93754100 0.10027700 0.27283400 1
O O14 1 0.68198900 0.93198900 0.75000000 1
O O15 1 0.32744300 0.10027700 0.66273700 1
O O16 1 0.32744300 0.66470700 0.22716600 1
O O17 1 0.32501800 0.57501800 0.75000000 1
O O18 1 0.93442600 0.68442600 0.25000000 1
O O19 1 0.06557400 0.31557400 0.75000000 1
| # generated using pymatgen
data_Sb3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27769200
_cell_length_b 7.31160000
_cell_length_c 10.59122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O7
_chemical_formula_sum 'Sb12 O28'
_cell_volume 563.57547381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.75000000 0.75000000 0.25000000 1.0
Sb Sb3 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.25000000 0.25000000 0.75000000 1.0
Sb Sb9 1 0.75000000 0.25000000 0.75000000 1.0
Sb Sb10 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.71778550 0.55504850 0.38249250 1.0
O O13 1 0.28221450 0.55504850 0.38249250 1.0
O O14 1 0.50000000 0.25000000 0.43198900 1.0
O O15 1 0.28221450 0.94495150 0.38249250 1.0
O O16 1 0.71778550 0.94495150 0.38249250 1.0
O O17 1 0.50000000 0.25000000 0.07501800 1.0
O O18 1 0.78221450 0.94495150 0.11750750 1.0
O O19 1 0.21778550 0.94495150 0.11750750 1.0
O O20 1 0.00000000 0.25000000 0.06801100 1.0
O O21 1 0.21778550 0.55504850 0.11750750 1.0
O O22 1 0.78221450 0.55504850 0.11750750 1.0
O O23 1 0.00000000 0.25000000 0.42498200 1.0
O O24 1 0.00000000 0.75000000 0.31557400 1.0
O O25 1 0.50000000 0.75000000 0.18442600 1.0
O O26 1 0.21778550 0.05504850 0.88249250 1.0
O O27 1 0.78221450 0.05504850 0.88249250 1.0
O O28 1 0.00000000 0.75000000 0.93198900 1.0
O O29 1 0.78221450 0.44495150 0.88249250 1.0
O O30 1 0.21778550 0.44495150 0.88249250 1.0
O O31 1 0.00000000 0.75000000 0.57501800 1.0
O O32 1 0.28221450 0.44495150 0.61750750 1.0
O O33 1 0.71778550 0.44495150 0.61750750 1.0
O O34 1 0.50000000 0.75000000 0.56801100 1.0
O O35 1 0.71778550 0.05504850 0.61750750 1.0
O O36 1 0.28221450 0.05504850 0.61750750 1.0
O O37 1 0.50000000 0.75000000 0.92498200 1.0
O O38 1 0.50000000 0.25000000 0.81557400 1.0
O O39 1 0.00000000 0.25000000 0.68442600 1.0
| [
[
2.145153243716136,
3.008530457114224,
-3.599046524431957
],
[
1.1228230391090483,
6.017060914228448,
1.9855994713647034
],
[
4.290306487432273,
6.017060914228448,
-3.5018260438639146
],
[
3.167483448323225,
0,
1.9051084947713826
],
[
0,
0,
... | [
[
6.33496689664645,
0,
-3.582317020457235
],
[
-2.0446604092141767,
6.017060914228448,
-3.6157760284066796
],
[
0,
0,
7.39253401
]
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.696428 | 0 | 0.078443 | 74 | 74 | [
"O",
"Sb"
] |
mp-974435 | mp-974435 | Re3N | # generated using pymatgen
data_Re3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83737043
_cell_length_b 2.83737043
_cell_length_c 7.19688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3N
_chemical_formula_sum 'Re3 N1'
_cell_volume 50.17730001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.33333300 0.66666700 0.19846700 1
Re Re1 1 0.33333300 0.66666700 0.80153300 1
Re Re2 1 0.66666700 0.33333300 0.50000000 1
N N3 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Re3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83737043
_cell_length_b 2.83737043
_cell_length_c 7.19688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3N
_chemical_formula_sum 'Re3 N1'
_cell_volume 50.17730500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.33333333 0.66666667 0.19846700 1.0
Re Re1 1 0.33333333 0.66666667 0.80153300 1.0
Re Re2 1 0.66666667 0.33333333 0.50000000 1.0
N N3 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
1.4186849984214578,
0.8190783324561478,
5.768541626238001
],
[
1.4186849984214578,
0.8190783324561478,
1.4283443737620003
],
[
-1.6954271326043777e-16,
1.6381566649122956,
3.5984430000000005
],
[
-1.6954271326043777e-16,
1.6381566649122956,
3.83746388572... | [
[
2.837369996842915,
0,
8.037615042066431e-16
],
[
-1.4186849984214576,
2.4572349973684435,
1.7373883075474245e-16
],
[
0,
0,
7.196886
]
] | [
75,
75,
75,
7
] | [
1,
1,
1
] | -0.121825 | 0 | 0 | 187 | 187 | [
"Re",
"N"
] |
mp-865361 | mp-865361 | Tm2MgOs | # generated using pymatgen
data_Tm2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93698419
_cell_length_b 4.93698419
_cell_length_c 4.93698419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgOs
_chemical_formula_sum 'Tm2 Mg1 Os1'
_cell_volume 85.08837149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98195000
_cell_length_b 6.98195000
_cell_length_c 6.98195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgOs
_chemical_formula_sum 'Tm8 Mg4 Os4'
_cell_volume 340.35348578
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 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
| [
[
4.27555372662214,
3.0232730334219298,
7.405476284999999
],
[
1.425184575540713,
1.0077576778073094,
2.4684920949999998
],
[
2.8503691510814266,
2.01551535561462,
4.9369841899999996
],
[
0,
0,
0
]
] | [
[
4.275553726622141,
0,
2.4684920949999998
],
[
1.4251845755407124,
4.031030711229239,
2.4684920949999993
],
[
0,
0,
4.9369841899999996
]
] | [
69,
69,
12,
76
] | [
1,
1,
1
] | -0.197789 | 0 | 0.044568 | 225 | 225 | [
"Tm",
"Mg",
"Os"
] |
mp-568273 | mp-568273 | LiI | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24508076
_cell_length_b 4.24508076
_cell_length_c 6.97856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001186
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI
_chemical_formula_sum 'Li2 I2'
_cell_volume 108.91018536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.33333300 0.66666700 0.25000000 1
I I3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24508076
_cell_length_b 4.24508076
_cell_length_c 6.97856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI
_chemical_formula_sum 'Li2 I2'
_cell_volume 108.91019832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
I I2 1 0.33333333 0.66666667 0.25000000 1.0
I I3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.4892815
],
[
2.1225399995052547,
1.2254493329850895,
5.233922250000001
],
[
-8.308465023422968e-17,
2.4508986659701795,
1.7446407499999999
]
] | [
[
4.2450799990105095,
0,
1.2025332929010745e-15
],
[
-2.1225399995052543,
3.6763479989552685,
2.5993622824280063e-16
],
[
0,
0,
6.978563
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | -1.389098 | 4.2404 | 0.033226 | 194 | 194 | [
"Li",
"I"
] |
mp-505131 | mp-505131 | LiVCuO4 | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07695958
_cell_length_b 6.07695958
_cell_length_c 6.07695958
_cell_angle_alpha 123.89970139
_cell_angle_beta 122.81690350
_cell_angle_gamma 84.27827991
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCuO4
_chemical_formula_sum 'Li2 V2 Cu2 O8'
_cell_volume 149.79679304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
V V2 1 0.13509000 0.38509000 0.75000000 1
V V3 1 0.86491000 0.61491000 0.25000000 1
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.24976900 0.23449400 0.48472500 1
O O7 1 0.75023100 0.23495700 0.98472500 1
O O8 1 0.75023100 0.76550600 0.51527500 1
O O9 1 0.24976900 0.76504300 0.01527500 1
O O10 1 0.78777500 0.27567700 0.51209800 1
O O11 1 0.21222500 0.72432300 0.48790200 1
O O12 1 0.73642000 0.72432300 0.01209800 1
O O13 1 0.26358000 0.27567700 0.98790200 1
| # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71531000
_cell_length_b 5.81640800
_cell_length_c 9.01234600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCuO4
_chemical_formula_sum 'Li4 V4 Cu4 O16'
_cell_volume 299.59358642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.25000000 1.0
Li Li1 1 0.25000000 0.75000000 0.25000000 1.0
Li Li2 1 0.25000000 0.25000000 0.75000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
V V4 1 0.50000000 0.25000000 0.11491000 1.0
V V5 1 0.00000000 0.25000000 0.38509000 1.0
V V6 1 0.00000000 0.75000000 0.61491000 1.0
V V7 1 0.50000000 0.75000000 0.88509000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.76527500 0.25000000 0.00023100 1.0
O O13 1 0.26527500 0.25000000 0.49976900 1.0
O O14 1 0.73472500 0.25000000 0.49976900 1.0
O O15 1 0.23472500 0.25000000 0.00023100 1.0
O O16 1 0.50000000 0.01209800 0.22432300 1.0
O O17 1 0.00000000 0.48790200 0.27567700 1.0
O O18 1 0.00000000 0.01209800 0.27567700 1.0
O O19 1 0.50000000 0.48790200 0.22432300 1.0
O O20 1 0.26527500 0.75000000 0.50023100 1.0
O O21 1 0.76527500 0.75000000 0.99976900 1.0
O O22 1 0.23472500 0.75000000 0.99976900 1.0
O O23 1 0.73472500 0.75000000 0.50023100 1.0
O O24 1 0.00000000 0.51209800 0.72432300 1.0
O O25 1 0.50000000 0.98790200 0.77567700 1.0
O O26 1 0.50000000 0.51209800 0.77567700 1.0
O O27 1 0.00000000 0.98790200 0.72432300 1.0
| [
[
1.7804108234495428,
2.443508104195944,
0.30292718384276274
],
[
4.302395209429806,
2.443508104195944,
-1.040868508423916
],
[
1.818798057629357,
4.226829188800228,
-2.6635089123739726
],
[
1.7420235892697293,
0.6601870195916609,
3.2693632800594985
],
... | [
[
5.043968771960525,
0,
-2.687591384533357
],
[
-1.4831471250614396,
4.887016208391888,
-2.7835138277811162
],
[
0,
0,
6.076959579999999
]
] | [
3,
3,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.960942 | 0 | 0.042138 | 74 | 74 | [
"Cu",
"Li",
"O",
"V"
] |
mp-752835 | mp-752835 | Li2Cu2F5 | # generated using pymatgen
data_Li2Cu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00633200
_cell_length_b 6.93589556
_cell_length_c 10.14976503
_cell_angle_alpha 93.18906503
_cell_angle_beta 90.03108156
_cell_angle_gamma 97.00646655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2F5
_chemical_formula_sum 'Li4 Cu4 F10'
_cell_volume 209.72742090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30806900 0.80404300 0.68454900 1
Li Li1 1 0.23924900 0.41318100 0.10932900 1
Li Li2 1 0.76075100 0.58681900 0.89067100 1
Li Li3 1 0.69193100 0.19595700 0.31545100 1
Cu Cu4 1 0.24679500 0.90416100 0.11359400 1
Cu Cu5 1 0.23833300 0.34833500 0.61537700 1
Cu Cu6 1 0.76166700 0.65166500 0.38462300 1
Cu Cu7 1 0.75320500 0.09583900 0.88640600 1
F F8 1 0.16793900 0.15122500 0.18007400 1
F F9 1 0.29097800 0.66639800 0.02464200 1
F F10 1 0.23553400 0.52366800 0.76233600 1
F F11 1 0.21132600 0.26828700 0.43799900 1
F F12 1 0.54530400 0.86634100 0.29251700 1
F F13 1 0.45469600 0.13365900 0.70748300 1
F F14 1 0.78867400 0.73171300 0.56200100 1
F F15 1 0.76446600 0.47633200 0.23766400 1
F F16 1 0.70902200 0.33360200 0.97535800 1
F F17 1 0.83206100 0.84877500 0.81992600 1
| # generated using pymatgen
data_Li2Cu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00633200
_cell_length_b 6.93589556
_cell_length_c 10.14976503
_cell_angle_alpha 93.18906503
_cell_angle_beta 90.03108156
_cell_angle_gamma 97.00646655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2F5
_chemical_formula_sum 'Li4 Cu4 F10'
_cell_volume 209.72742099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30806900 0.80404300 0.68454900 1.0
Li Li1 1 0.23924900 0.41318100 0.10932900 1.0
Li Li2 1 0.76075100 0.58681900 0.89067100 1.0
Li Li3 1 0.69193100 0.19595700 0.31545100 1.0
Cu Cu4 1 0.24679500 0.90416100 0.11359400 1.0
Cu Cu5 1 0.23833300 0.34833500 0.61537700 1.0
Cu Cu6 1 0.76166700 0.65166500 0.38462300 1.0
Cu Cu7 1 0.75320500 0.09583900 0.88640600 1.0
F F8 1 0.16793900 0.15122500 0.18007400 1.0
F F9 1 0.29097800 0.66639800 0.02464200 1.0
F F10 1 0.23553400 0.52366800 0.76233600 1.0
F F11 1 0.21132600 0.26828700 0.43799900 1.0
F F12 1 0.54530400 0.86634100 0.29251700 1.0
F F13 1 0.45469600 0.13365900 0.70748300 1.0
F F14 1 0.78867400 0.73171300 0.56200100 1.0
F F15 1 0.76446600 0.47633200 0.23766400 1.0
F F16 1 0.70902200 0.33360200 0.97535800 1.0
F F17 1 0.83206100 0.84877500 0.81992600 1.0
| [
[
0.2457285780197767,
5.5263912426058495,
6.637268721106786
],
[
0.36960349731266273,
2.8398976920526984,
0.949847399481989
],
[
1.7904686207121747,
4.033355657091377,
8.812436307576714
],
[
1.9143435400050606,
1.3468621065382256,
3.1250149859519185
],
... | [
[
3.006331557648723,
0,
-0.0016308615512177983
],
[
-0.8462594396238854,
6.8732533491440755,
-0.3858504613900773
],
[
0,
0,
10.14976503
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.265536 | 0 | 0.04802 | 2 | 2 | [
"Cu",
"F",
"Li"
] |
mp-1216446 | mp-1216446 | V9Te8 | # generated using pymatgen
data_V9Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10134300
_cell_length_b 7.21015821
_cell_length_c 7.72877183
_cell_angle_alpha 105.61461950
_cell_angle_beta 105.84309603
_cell_angle_gamma 89.75445924
_symmetry_Int_Tables_number 1
_chemical_formula_structural V9Te8
_chemical_formula_sum 'V9 Te8'
_cell_volume 365.62060189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50434900 0.50197900 0.72553000 1
V V1 1 0.50023300 0.49806900 0.28026100 1
V V2 1 0.56161900 0.21677400 0.44482400 1
V V3 1 0.57495000 0.21647700 0.94650200 1
V V4 1 0.43000800 0.79402700 0.55740100 1
V V5 1 0.43819700 0.77566800 0.05107800 1
V V6 1 0.72339400 0.57190800 0.07524300 1
V V7 1 0.25193900 0.41475900 0.41987100 1
V V8 1 0.27865100 0.43816800 0.92307600 1
Te Te9 1 0.15427300 0.68663600 0.70875800 1
Te Te10 1 0.15556100 0.68910600 0.21074500 1
Te Te11 1 0.83711900 0.31025200 0.29102600 1
Te Te12 1 0.84209100 0.31760500 0.78676600 1
Te Te13 1 0.72050000 0.85388400 0.88872700 1
Te Te14 1 0.71419500 0.85084700 0.39764200 1
Te Te15 1 0.28023200 0.14484300 0.10079700 1
Te Te16 1 0.28199000 0.14369700 0.61025300 1
| # generated using pymatgen
data_V9Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10134300
_cell_length_b 7.21015821
_cell_length_c 7.72877183
_cell_angle_alpha 105.61461950
_cell_angle_beta 105.84309603
_cell_angle_gamma 89.75445924
_symmetry_Int_Tables_number 1
_chemical_formula_structural V9Te8
_chemical_formula_sum 'V9 Te8'
_cell_volume 365.62060192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50434900 0.50197900 0.72553000 1.0
V V1 1 0.50023300 0.49806900 0.28026100 1.0
V V2 1 0.56161900 0.21677400 0.44482400 1.0
V V3 1 0.57495000 0.21647700 0.94650200 1.0
V V4 1 0.43000800 0.79402700 0.55740100 1.0
V V5 1 0.43819700 0.77566800 0.05107800 1.0
V V6 1 0.72339400 0.57190800 0.07524300 1.0
V V7 1 0.25193900 0.41475900 0.41987100 1.0
V V8 1 0.27865100 0.43816800 0.92307600 1.0
Te Te9 1 0.15427300 0.68663600 0.70875800 1.0
Te Te10 1 0.15556100 0.68910600 0.21074500 1.0
Te Te11 1 0.83711900 0.31025200 0.29102600 1.0
Te Te12 1 0.84209100 0.31760500 0.78676600 1.0
Te Te13 1 0.72050000 0.85388400 0.88872700 1.0
Te Te14 1 0.71419500 0.85084700 0.39764200 1.0
Te Te15 1 0.28023200 0.14484300 0.10079700 1.0
Te Te16 1 0.28199000 0.14369700 0.61025300 1.0
| [
[
3.127793636069317,
3.448628667536743,
7.534894156685029
],
[
3.1538845989368287,
3.475704108311467,
4.109079559184267
],
[
2.588633519076971,
5.423577794430621,
5.807857357931865
],
[
2.497407643940228,
5.425634419983075,
9.659943811804617
],
[
3... | [
[
6.83158372226395,
0,
1.9386944703452447
],
[
-0.5186280647895011,
6.924665159775877,
1.940726350784482
],
[
0,
0,
7.72877183
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.499643 | 0 | 0.01025 | 1 | 1 | [
"Te",
"V"
] |
mp-540609 | mp-540609 | CsMnI3 | # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35872731
_cell_length_b 8.35872731
_cell_length_c 7.01280200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999458
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnI3
_chemical_formula_sum 'Cs2 Mn2 I6'
_cell_volume 424.32883766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.16098000 0.32195900 0.25000000 1
I I5 1 0.83902000 0.16098000 0.75000000 1
I I6 1 0.32195900 0.16098000 0.75000000 1
I I7 1 0.67804100 0.83902000 0.25000000 1
I I8 1 0.16098000 0.83902000 0.25000000 1
I I9 1 0.83902000 0.67804100 0.75000000 1
| # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35872731
_cell_length_b 8.35872731
_cell_length_c 7.01280200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnI3
_chemical_formula_sum 'Cs2 Mn2 I6'
_cell_volume 424.32881399
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.16097950 0.32195900 0.25000000 1.0
I I5 1 0.83902050 0.16097950 0.75000000 1.0
I I6 1 0.32195900 0.16097950 0.75000000 1.0
I I7 1 0.67804100 0.83902050 0.25000000 1.0
I I8 1 0.16097950 0.83902050 0.25000000 1.0
I I9 1 0.83902050 0.67804100 0.75000000 1.0
| [
[
1.7532005000000008,
4.825913726080899,
-4.565162023487096e-7
],
[
5.2596015000000005,
2.4129568630404497,
4.1793634267419
],
[
0,
0,
0
],
[
3.506401,
0,
2.1470513805885392e-16
],
[
5.259601500000002,
6.073557201684594,
-2.160990704720945
... | [
[
7.012802,
0,
4.2941027611770784e-16
],
[
2.771451335309288e-15,
7.2388705891213485,
-4.1793643397743026
],
[
0,
0,
8.35872731
]
] | [
55,
55,
25,
25,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.135723 | 0 | 0.002209 | 194 | 194 | [
"Cs",
"I",
"Mn"
] |
mp-1003316 | mp-1003316 | KMn4O8 | # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20424589
_cell_length_b 7.20424589
_cell_length_c 7.20424589
_cell_angle_alpha 92.48308983
_cell_angle_beta 92.48308983
_cell_angle_gamma 155.97261409
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K1 Mn4 O8'
_cell_volume 148.91112287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.34955200 0.83375100 0.18330300 1
Mn Mn2 1 0.83375100 0.65044800 0.48419900 1
Mn Mn3 1 0.16624900 0.34955200 0.51580100 1
Mn Mn4 1 0.65044800 0.16624900 0.81669700 1
O O5 1 0.16675900 0.54328600 0.71004600 1
O O6 1 0.54328600 0.83324100 0.37652700 1
O O7 1 0.45671400 0.16675900 0.62347300 1
O O8 1 0.83324100 0.45671400 0.28995400 1
O O9 1 0.84659800 0.20177200 0.04837000 1
O O10 1 0.20177200 0.15340200 0.35517400 1
O O11 1 0.15340200 0.79822800 0.95163000 1
O O12 1 0.79822800 0.84659800 0.64482600 1
| # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96519600
_cell_length_b 9.96519600
_cell_length_c 2.99906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K2 Mn8 O16'
_cell_volume 297.82224546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.33375100 0.84955200 0.50000000 1.0
Mn Mn3 1 0.65044800 0.83375100 0.00000000 1.0
Mn Mn4 1 0.34955200 0.16624900 0.00000000 1.0
Mn Mn5 1 0.66624900 0.15044800 0.50000000 1.0
Mn Mn6 1 0.83375100 0.34955200 0.00000000 1.0
Mn Mn7 1 0.15044800 0.33375100 0.50000000 1.0
Mn Mn8 1 0.84955200 0.66624900 0.50000000 1.0
Mn Mn9 1 0.16624900 0.65044800 0.00000000 1.0
O O10 1 0.54328650 0.16675950 0.00000000 1.0
O O11 1 0.33324050 0.04328650 0.50000000 1.0
O O12 1 0.66675950 0.95671350 0.50000000 1.0
O O13 1 0.45671350 0.83324050 0.00000000 1.0
O O14 1 0.20177200 0.84659800 0.00000000 1.0
O O15 1 0.65340200 0.70177200 0.50000000 1.0
O O16 1 0.79822800 0.15340200 0.00000000 1.0
O O17 1 0.34659800 0.29822800 0.50000000 1.0
O O18 1 0.04328650 0.66675950 0.50000000 1.0
O O19 1 0.83324050 0.54328650 0.00000000 1.0
O O20 1 0.16675950 0.45671350 0.00000000 1.0
O O21 1 0.95671350 0.33324050 0.50000000 1.0
O O22 1 0.70177200 0.34659800 0.50000000 1.0
O O23 1 0.15340200 0.20177200 0.00000000 1.0
O O24 1 0.29822800 0.65340200 0.50000000 1.0
O O25 1 0.84659800 0.79822800 0.00000000 1.0
| [
[
1.4666880986588184,
4.077904052286521e-16,
0.3121205540969093
],
[
2.1768570090333834,
1.2916368292992937,
4.179206248512437
],
[
1.1978397692969394,
3.411887754755178,
1.5754678043708517
],
[
3.2022245249995835,
3.6345699098727495,
6.565139747562375
]... | [
[
2.9333761973176373,
0,
0.6242411081938187
],
[
1.4666880969788851,
7.046457664627928,
0.31212055373940784
],
[
0,
0,
7.20424589
]
] | [
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.937285 | 0 | 0.007819 | 87 | 87 | [
"K",
"Mn",
"O"
] |
mp-1220694 | mp-1220694 | Nb2VFeSe10 | # generated using pymatgen
data_Nb2VFeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49472600
_cell_length_b 9.36330600
_cell_length_c 10.10535512
_cell_angle_alpha 67.03411812
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2VFeSe10
_chemical_formula_sum 'Nb2 V1 Fe1 Se10'
_cell_volume 304.45961474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27546600 0.63452900 1
Nb Nb1 1 0.50000000 0.72339000 0.36187400 1
V V2 1 0.50000000 0.45230900 0.91388200 1
Fe Fe3 1 0.00000000 0.55014100 0.09760300 1
Se Se4 1 0.50000000 0.04262200 0.75713000 1
Se Se5 1 0.00000000 0.95706000 0.24018000 1
Se Se6 1 0.00000000 0.65493500 0.84479600 1
Se Se7 1 0.50000000 0.35762100 0.16357000 1
Se Se8 1 0.50000000 0.16184000 0.50164200 1
Se Se9 1 0.00000000 0.83653600 0.49518500 1
Se Se10 1 0.50000000 0.48840700 0.63615400 1
Se Se11 1 0.00000000 0.51443400 0.35327300 1
Se Se12 1 0.00000000 0.24926000 0.91263300 1
Se Se13 1 0.50000000 0.73598000 0.08754900 1
| # generated using pymatgen
data_Nb2VFeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36330600
_cell_length_b 3.49472600
_cell_length_c 10.10535512
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.96588188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2VFeSe10
_chemical_formula_sum 'Nb2 V1 Fe1 Se10'
_cell_volume 304.45961467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72453400 0.00000000 0.63452900 1.0
Nb Nb1 1 0.27661000 0.50000000 0.36187400 1.0
V V2 1 0.54769100 0.50000000 0.91388200 1.0
Fe Fe3 1 0.44985900 0.00000000 0.09760300 1.0
Se Se4 1 0.95737800 0.50000000 0.75713000 1.0
Se Se5 1 0.04294000 0.00000000 0.24018000 1.0
Se Se6 1 0.34506500 0.00000000 0.84479600 1.0
Se Se7 1 0.64237900 0.50000000 0.16357000 1.0
Se Se8 1 0.83816000 0.50000000 0.50164200 1.0
Se Se9 1 0.16346400 0.00000000 0.49518500 1.0
Se Se10 1 0.51159300 0.50000000 0.63615400 1.0
Se Se11 1 0.48556600 0.00000000 0.35327300 1.0
Se Se12 1 0.75074000 0.00000000 0.91263300 1.0
Se Se13 1 0.26402000 0.50000000 0.08754900 1.0
| [
[
-3.824763698121831e-16,
6.246313142344031,
3.7651268390778503
],
[
1.7473629999999998,
2.384695098233875,
2.646297722768107
],
[
1.7473629999999998,
4.721723882169152,
7.234166696154096
],
[
3.4947259999999996,
3.8782999609428175,
-0.6572028412273121
]... | [
[
3.494726,
0,
2.1399025048985167e-16
],
[
-5.278929212599865e-16,
8.621145649954357,
-3.653402103780679
],
[
0,
0,
10.10535512
]
] | [
41,
41,
23,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.918489 | 0 | 0.02012 | 6 | 6 | [
"Fe",
"Nb",
"Se",
"V"
] |
mp-1176614 | mp-1176614 | LiMnP | # generated using pymatgen
data_LiMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63324800
_cell_length_b 3.63324800
_cell_length_c 6.15289700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnP
_chemical_formula_sum 'Li2 Mn2 P2'
_cell_volume 81.22126165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35091700 1
Li Li1 1 0.50000000 0.00000000 0.64908300 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
P P4 1 0.00000000 0.50000000 0.77151300 1
P P5 1 0.50000000 0.00000000 0.22848700 1
| # generated using pymatgen
data_LiMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63324800
_cell_length_b 3.63324800
_cell_length_c 6.15289700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnP
_chemical_formula_sum 'Li2 Mn2 P2'
_cell_volume 81.22126165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35091700 1.0
Li Li1 1 0.50000000 0.00000000 0.64908300 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.77151300 1.0
P P5 1 0.50000000 0.00000000 0.22848700 1.0
| [
[
-1.1123613834271308e-16,
1.816624,
2.1591561565490003
],
[
1.816624,
0,
3.993740843451
],
[
0,
0,
0
],
[
1.8166239999999998,
1.816624,
2.2247227668542615e-16
],
[
-1.1123613834271308e-16,
1.816624,
4.747040023161
],
[
1.816624,
... | [
[
3.633248,
0,
2.2247227668542615e-16
],
[
-2.2247227668542615e-16,
3.633248,
2.2247227668542615e-16
],
[
0,
0,
6.152897
]
] | [
3,
3,
25,
25,
15,
15
] | [
1,
1,
1
] | -0.62374 | 0 | 0 | 129 | 129 | [
"Li",
"Mn",
"P"
] |
mp-1226826 | mp-1226826 | Ce2Al2PdPt | # generated using pymatgen
data_Ce2Al2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44794700
_cell_length_b 7.21283800
_cell_length_c 7.87911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al2PdPt
_chemical_formula_sum 'Ce4 Al4 Pd2 Pt2'
_cell_volume 252.78032984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46843700 0.56877100 1
Ce Ce1 1 0.50000000 0.96843700 0.43122900 1
Ce Ce2 1 0.00000000 0.52830500 0.92869200 1
Ce Ce3 1 0.00000000 0.02830500 0.07130800 1
Al Al4 1 0.50000000 0.35216700 0.18016600 1
Al Al5 1 0.50000000 0.85216700 0.81983400 1
Al Al6 1 0.00000000 0.64931300 0.31521400 1
Al Al7 1 0.00000000 0.14931300 0.68478600 1
Pd Pd8 1 0.00000000 0.78307900 0.63853800 1
Pd Pd9 1 0.00000000 0.28307900 0.36146200 1
Pt Pt10 1 0.50000000 0.21870000 0.86152700 1
Pt Pt11 1 0.50000000 0.71870000 0.13847300 1
| # generated using pymatgen
data_Ce2Al2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44794700
_cell_length_b 7.21283800
_cell_length_c 7.87911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al2PdPt
_chemical_formula_sum 'Ce4 Al4 Pd2 Pt2'
_cell_volume 252.78032984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46843700 0.43122900 1.0
Ce Ce1 1 0.50000000 0.96843700 0.56877100 1.0
Ce Ce2 1 0.00000000 0.52830500 0.07130800 1.0
Ce Ce3 1 0.00000000 0.02830500 0.92869200 1.0
Al Al4 1 0.50000000 0.35216700 0.81983400 1.0
Al Al5 1 0.50000000 0.85216700 0.18016600 1.0
Al Al6 1 0.00000000 0.64931300 0.68478600 1.0
Al Al7 1 0.00000000 0.14931300 0.31521400 1.0
Pd Pd8 1 0.00000000 0.78307900 0.36146200 1.0
Pd Pd9 1 0.00000000 0.28307900 0.63853800 1.0
Pt Pt10 1 0.50000000 0.21870000 0.13847300 1.0
Pt Pt11 1 0.50000000 0.71870000 0.86152700 1.0
| [
[
2.2239735,
3.378760194206,
4.481412686436
],
[
2.2239734999999996,
6.985179194205999,
3.3977033135640005
],
[
-2.3333063077325006e-16,
3.81057837959,
7.317271996272
],
[
-1.2501156536540148e-17,
0.20415937959,
0.5618440037279999
],
[
2.2239735,
... | [
[
4.447947,
0,
2.723582028163536e-16
],
[
-4.416589484734198e-16,
7.212838,
4.416589484734198e-16
],
[
0,
0,
7.879116
]
] | [
58,
58,
58,
58,
13,
13,
13,
13,
46,
46,
78,
78
] | [
1,
1,
1
] | -0.879646 | 0 | 0.059129 | 26 | 26 | [
"Al",
"Ce",
"Pd",
"Pt"
] |
mp-1178903 | mp-1178903 | VF3 | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59878643
_cell_length_b 7.49794572
_cell_length_c 5.45869712
_cell_angle_alpha 136.17352582
_cell_angle_beta 151.54836842
_cell_angle_gamma 34.86048586
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V2 F6'
_cell_volume 106.98224625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50196100 0.35858100 0.60191800 1
F F3 1 0.12372600 0.25000000 0.24745200 1
F F4 1 0.09995700 0.14141900 0.60191800 1
F F5 1 0.49803900 0.64141900 0.39808200 1
F F6 1 0.87627400 0.75000000 0.75254800 1
F F7 1 0.90004300 0.85858100 0.39808200 1
| # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98836644
_cell_length_b 5.20122897
_cell_length_c 5.49950235
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.67383635
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V4 F12'
_cell_volume 213.96449247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.25000000 0.25000000 0.50000000 1.0
V V1 1 0.75000000 0.25000000 0.00000000 1.0
V V2 1 0.75000000 0.75000000 0.50000000 1.0
V V3 1 0.25000000 0.75000000 0.00000000 1.0
F F4 1 0.30958300 0.94904100 0.76058500 1.0
F F5 1 0.00000000 0.12627400 0.25000000 1.0
F F6 1 0.69041700 0.94904100 0.73941500 1.0
F F7 1 0.69041700 0.05095900 0.23941500 1.0
F F8 1 0.00000000 0.87372600 0.75000000 1.0
F F9 1 0.30958300 0.05095900 0.26058500 1.0
F F10 1 0.80958300 0.44904100 0.76058500 1.0
F F11 1 0.50000000 0.62627400 0.25000000 1.0
F F12 1 0.19041700 0.44904100 0.73941500 1.0
F F13 1 0.19041700 0.55095900 0.23941500 1.0
F F14 1 0.50000000 0.37372600 0.75000000 1.0
F F15 1 0.80958300 0.55095900 0.26058500 1.0
| [
[
-1.4766965028710461,
2.13517616337817,
2.70466036588084
],
[
0,
0,
0
],
[
3.366868927668583,
1.1044156001550318,
1.9532098743980475
],
[
3.6486642538580085,
0.5392344697088302,
-0.769658971484226
],
[
0.39714594499533035,
2.730710958162956,
... | [
[
4.5894332163970235,
0,
-2.4285762471767978
],
[
-2.9533930057420923,
4.27035232675634,
-0.04937578192097961
],
[
0,
0,
5.45869651368266
]
] | [
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.219067 | 1.6883 | 0.002986 | 15 | 15 | [
"F",
"V"
] |
mp-1184548 | mp-1184548 | HPd | # generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96813585
_cell_length_b 2.96813585
_cell_length_c 5.04079900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999657
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPd
_chemical_formula_sum 'H2 Pd2'
_cell_volume 38.45896346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.66666700 0.33333300 0.50686600 1
H H1 1 0.33333300 0.66666700 0.00686600 1
Pd Pd2 1 0.66666700 0.33333300 0.86813500 1
Pd Pd3 1 0.33333300 0.66666700 0.36813500 1
| # generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96813585
_cell_length_b 2.96813585
_cell_length_c 5.04079900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPd
_chemical_formula_sum 'H2 Pd2'
_cell_volume 38.45896223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.66666667 0.33333333 0.50686600 1.0
H H1 1 0.33333333 0.66666667 0.00686600 1.0
Pd Pd2 1 0.66666667 0.33333333 0.86813500 1.0
Pd Pd3 1 0.33333333 0.66666667 0.36813500 1.0
| [
[
4.62003324558023e-16,
1.713654002374405,
2.485789374066
],
[
1.4840680019406574,
0.8568270011872026,
5.006188874066
],
[
4.62003324558023e-16,
1.713654002374405,
0.6647049601350005
],
[
1.4840680019406574,
0.8568270011872026,
3.185104460135001
]
] | [
[
2.9681360038813147,
0,
8.408044991749511e-16
],
[
-1.4840680019406565,
2.5704810035616075,
1.8174590340685043e-16
],
[
0,
0,
5.040799
]
] | [
1,
1,
46,
46
] | [
1,
1,
1
] | -0.083058 | 0 | 0 | 186 | 186 | [
"H",
"Pd"
] |
mp-999508 | mp-999508 | MnSiNi2 | # generated using pymatgen
data_MnSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02001802
_cell_length_b 4.02001802
_cell_length_c 4.02001802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiNi2
_chemical_formula_sum 'Mn1 Si1 Ni2'
_cell_volume 45.93767391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_MnSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68516400
_cell_length_b 5.68516400
_cell_length_c 5.68516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiNi2
_chemical_formula_sum 'Mn4 Si4 Ni8'
_cell_volume 183.75069611
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Si Si7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.320958485994146,
1.6411654842989234,
4.02001802
],
[
1.160479242997073,
0.8205827421494611,
2.0100090099999997
],
[
3.481437728991219,
2.4617482264483845,
6.030027029999999
]
] | [
[
3.4814377289912195,
0,
2.0100090100000005
],
[
1.160479242997073,
3.282330968597846,
2.01000901
],
[
0,
0,
4.020018019999999
]
] | [
25,
14,
28,
28
] | [
1,
1,
1
] | -0.345701 | 0 | 0.067857 | 225 | 225 | [
"Mn",
"Si",
"Ni"
] |
mp-7972 | mp-7972 | RbLaO2 | # generated using pymatgen
data_RbLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94613881
_cell_length_b 6.94613881
_cell_length_c 6.94613878
_cell_angle_alpha 31.38026939
_cell_angle_beta 31.38026939
_cell_angle_gamma 31.38027192
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLaO2
_chemical_formula_sum 'Rb1 La1 O2'
_cell_volume 80.66148619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77317900 0.77317900 0.77317900 1
O O3 1 0.22682100 0.22682100 0.22682100 1
| # generated using pymatgen
data_RbLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75695385
_cell_length_b 3.75695385
_cell_length_c 19.79635049
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLaO2
_chemical_formula_sum 'Rb3 La3 O6'
_cell_volume 241.98446504
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
La La3 1 0.33333333 0.66666667 0.16666667 1.0
La La4 1 1.00000000 1.00000000 0.50000000 1.0
La La5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.66666667 0.33333333 0.10651233 1.0
O O7 1 0.00000000 0.00000000 0.22682100 1.0
O O8 1 0.33333333 0.66666667 0.43984567 1.0
O O9 1 0.66666667 0.33333333 0.56015433 1.0
O O10 1 0.00000000 0.00000000 0.77317900 1.0
O O11 1 0.33333333 0.66666667 0.89348767 1.0
| [
[
0,
0,
0
],
[
2.6413725969881776,
1.6052721231057157,
4.489079946801564
],
[
4.084507646333444,
2.4823253897415083,
6.297706485249693
],
[
1.1982375476429106,
0.7282188564699229,
2.6804534083534355
]
] | [
[
3.616963315298286,
0,
1.0160105568015638
],
[
1.665781878678069,
3.2105442462114313,
1.0160105568015636
],
[
0,
0,
6.94613878
]
] | [
37,
57,
8,
8
] | [
1,
1,
1
] | -2.960893 | 3.5655 | 0 | 166 | 166 | [
"La",
"O",
"Rb"
] |
mp-1216931 | mp-1216931 | TiCu3O4 | # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99788800
_cell_length_b 5.49012600
_cell_length_c 5.97359009
_cell_angle_alpha 74.06089251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu3O4
_chemical_formula_sum 'Ti1 Cu3 O4'
_cell_volume 94.53809660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.62372300 0.67512900 1
O O5 1 0.00000000 0.06762800 0.68728400 1
O O6 1 0.50000000 0.37627700 0.32487100 1
O O7 1 0.00000000 0.93237200 0.31271600 1
| # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49012600
_cell_length_b 2.99788800
_cell_length_c 5.97359009
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.93910749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu3O4
_chemical_formula_sum 'Ti1 Cu3 O4'
_cell_volume 94.53809666
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.37627700 0.50000000 0.67512900 1.0
O O5 1 0.93237200 0.00000000 0.68728400 1.0
O O6 1 0.62372300 0.50000000 0.32487100 1.0
O O7 1 0.06762800 0.00000000 0.31271600 1.0
| [
[
1.498944,
0,
2.986795045
],
[
0,
0,
0
],
[
1.4989439999999998,
2.6395265644229746,
-0.753837110836586
],
[
-1.6162438791925028e-16,
2.6395265644229746,
2.232957934163414
],
[
1.4989439999999998,
1.9863862741627671,
3.4656407707630943
],... | [
[
2.997888,
0,
1.8356769717011303e-16
],
[
-3.2324877583850057e-16,
5.279053128845949,
-1.5076742216731724
],
[
0,
0,
5.97359009
]
] | [
22,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.724905 | 0 | 0.065589 | 10 | 10 | [
"Cu",
"O",
"Ti"
] |
mp-861481 | mp-861481 | Pr2AgRu | # generated using pymatgen
data_Pr2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16265166
_cell_length_b 5.16265166
_cell_length_c 5.16265166
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AgRu
_chemical_formula_sum 'Pr2 Ag1 Ru1'
_cell_volume 97.29790104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pr2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30109200
_cell_length_b 7.30109200
_cell_length_c 7.30109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AgRu
_chemical_formula_sum 'Pr8 Ag4 Ru4'
_cell_volume 389.19160342
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
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
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.470987488449901,
3.161465571683137,
7.743977489999998
],
[
1.4903291628166335,
1.0538218572277114,
2.5813258299999986
],
[
2.9806583256332675,
2.1076437144554245,
5.162651659999998
],
[
0,
0,
0
]
] | [
[
4.470987488449902,
0,
2.581325829999999
],
[
1.490329162816633,
4.215287428910849,
2.581325829999999
],
[
0,
0,
5.162651659999999
]
] | [
59,
59,
47,
44
] | [
1,
1,
1
] | -0.175592 | 0 | 0.032509 | 225 | 225 | [
"Pr",
"Ag",
"Ru"
] |
mp-1111027 | mp-1111027 | Na2LiTlF6 | # generated using pymatgen
data_Na2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90537824
_cell_length_b 5.90537824
_cell_length_c 5.90537824
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiTlF6
_chemical_formula_sum 'Na2 Li1 Tl1 F6'
_cell_volume 145.62239210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25977000 0.25977000 0.74023000 1
F F5 1 0.25977000 0.74023000 0.74023000 1
F F6 1 0.74023000 0.74023000 0.25977000 1
F F7 1 0.25977000 0.74023000 0.25977000 1
F F8 1 0.74023000 0.25977000 0.74023000 1
F F9 1 0.74023000 0.25977000 0.25977000 1
| # generated using pymatgen
data_Na2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35146600
_cell_length_b 8.35146600
_cell_length_c 8.35146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiTlF6
_chemical_formula_sum 'Na8 Li4 Tl4 F24'
_cell_volume 582.48956797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.75000000 0.75000000 0.25000000 1.0
Na Na3 1 0.75000000 0.75000000 0.75000000 1.0
Na Na4 1 0.25000000 0.25000000 0.25000000 1.0
Na Na5 1 0.25000000 0.25000000 0.75000000 1.0
Na Na6 1 0.25000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.75977000 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.74023000 0.00000000 1.0
F F18 1 0.74023000 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75977000 1.0
F F20 1 0.00000000 0.50000000 0.24023000 1.0
F F21 1 0.00000000 0.25977000 0.00000000 1.0
F F22 1 0.75977000 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.24023000 0.50000000 1.0
F F24 1 0.74023000 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25977000 1.0
F F26 1 0.00000000 0.00000000 0.74023000 1.0
F F27 1 0.00000000 0.75977000 0.50000000 1.0
F F28 1 0.25977000 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.74023000 0.50000000 1.0
F F30 1 0.24023000 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25977000 1.0
F F32 1 0.50000000 0.50000000 0.74023000 1.0
F F33 1 0.50000000 0.25977000 0.50000000 1.0
F F34 1 0.25977000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.24023000 0.00000000 1.0
F F36 1 0.24023000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75977000 1.0
F F38 1 0.50000000 0.00000000 0.24023000 1.0
F F39 1 0.50000000 0.75977000 0.00000000 1.0
| [
[
5.114207574795837,
3.6162908565337437,
8.85806736
],
[
1.704735858265279,
1.2054302855112475,
2.9526891199999996
],
[
3.4094717165305584,
2.410860571022496,
5.905378239999999
],
[
0,
0,
0
],
[
1.7713569356062864,
1.2525385010690273,
5.905... | [
[
5.114207574795837,
0,
2.95268912
],
[
1.7047358582652792,
4.821721142044992,
2.95268912
],
[
0,
0,
5.905378239999999
]
] | [
11,
11,
3,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.591075 | 3.3693 | 0.057612 | 225 | 225 | [
"F",
"Li",
"Na",
"Tl"
] |
mp-1025941 | mp-1025941 | Mo2W(SeS2)2 | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23096185
_cell_length_b 3.23096185
_cell_length_c 29.65828700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2W(SeS2)2
_chemical_formula_sum 'Mo2 W1 Se2 S4'
_cell_volume 268.12688895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.11564300 1
Mo Mo1 1 0.33333300 0.66666700 0.57832600 1
W W2 1 0.66666700 0.33333300 0.34696400 1
Se Se3 1 0.66666700 0.33333300 0.52077400 1
Se Se4 1 0.66666700 0.33333300 0.63589100 1
S S5 1 0.33333300 0.66666700 0.39952100 1
S S6 1 0.66666700 0.33333300 0.06326200 1
S S7 1 0.66666700 0.33333300 0.16803000 1
S S8 1 0.33333300 0.66666700 0.29443100 1
| # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23096185
_cell_length_b 3.23096185
_cell_length_c 29.65828700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2W(SeS2)2
_chemical_formula_sum 'Mo2 W1 Se2 S4'
_cell_volume 268.12688041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.11564300 1.0
Mo Mo1 1 0.33333333 0.66666667 0.57832600 1.0
W W2 1 0.66666667 0.33333333 0.34696400 1.0
Se Se3 1 0.66666667 0.33333333 0.52077400 1.0
Se Se4 1 0.66666667 0.33333333 0.63589100 1.0
S S5 1 0.33333333 0.66666667 0.39952100 1.0
S S6 1 0.66666667 0.33333333 0.06326200 1.0
S S7 1 0.66666667 0.33333333 0.16803000 1.0
S S8 1 0.33333333 0.66666667 0.29443100 1.0
| [
[
1.6154809989864967,
0.9326983326807476,
26.228513716459005
],
[
1.6154809989864967,
0.9326983326807476,
12.506128512438002
],
[
8.7394835808909e-16,
1.8653966653614953,
19.367929109332
],
[
8.7394835808909e-16,
1.8653966653614953,
14.213022245862001
],... | [
[
3.230961997972992,
0,
9.15257043816921e-16
],
[
-1.615480998986495,
2.798094998042243,
1.9783935438848555e-16
],
[
0,
0,
29.658287
]
] | [
42,
42,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.101689 | 0.7841 | 0.042815 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-22334 | mp-22334 | FeGeO3 | # generated using pymatgen
data_FeGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79291663
_cell_length_b 6.79291663
_cell_length_c 5.28233477
_cell_angle_alpha 81.26957400
_cell_angle_beta 81.26957400
_cell_angle_gamma 86.07078623
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGeO3
_chemical_formula_sum 'Fe4 Ge4 O12'
_cell_volume 237.87267491
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.90767200 0.09232800 0.25000000 1
Fe Fe1 1 0.09232800 0.90767200 0.75000000 1
Fe Fe2 1 0.27069000 0.72931000 0.25000000 1
Fe Fe3 1 0.72931000 0.27069000 0.75000000 1
Ge Ge4 1 0.79205700 0.60787600 0.21656200 1
Ge Ge5 1 0.39212400 0.20794300 0.28343800 1
Ge Ge6 1 0.20794300 0.39212400 0.78343800 1
Ge Ge7 1 0.60787600 0.79205700 0.71656200 1
O O8 1 0.97120700 0.79148600 0.14083400 1
O O9 1 0.20851400 0.02879300 0.35916600 1
O O10 1 0.02879300 0.20851400 0.85916600 1
O O11 1 0.79148600 0.97120700 0.64083400 1
O O12 1 0.85678200 0.37680500 0.38082200 1
O O13 1 0.62319500 0.14321800 0.11917800 1
O O14 1 0.14321800 0.62319500 0.61917800 1
O O15 1 0.37680500 0.85678200 0.88082200 1
O O16 1 0.70712600 0.57595000 0.91548700 1
O O17 1 0.42405000 0.29287400 0.58451300 1
O O18 1 0.29287400 0.42405000 0.08451300 1
O O19 1 0.57595000 0.70712600 0.41548700 1
| # generated using pymatgen
data_FeGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93032400
_cell_length_b 9.27165200
_cell_length_c 5.28233477
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.98528359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGeO3
_chemical_formula_sum 'Fe8 Ge8 O24'
_cell_volume 475.74534923
_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
Fe Fe0 1 0.00000000 0.09232800 0.25000000 1.0
Fe Fe1 1 0.00000000 0.90767200 0.75000000 1.0
Fe Fe2 1 0.00000000 0.72931000 0.25000000 1.0
Fe Fe3 1 0.00000000 0.27069000 0.75000000 1.0
Fe Fe4 1 0.50000000 0.59232800 0.25000000 1.0
Fe Fe5 1 0.50000000 0.40767200 0.75000000 1.0
Fe Fe6 1 0.50000000 0.22931000 0.25000000 1.0
Fe Fe7 1 0.50000000 0.77069000 0.75000000 1.0
Ge Ge8 1 0.80003350 0.40790950 0.21656200 1.0
Ge Ge9 1 0.19996650 0.40790950 0.28343800 1.0
Ge Ge10 1 0.19996650 0.59209050 0.78343800 1.0
Ge Ge11 1 0.80003350 0.59209050 0.71656200 1.0
Ge Ge12 1 0.30003350 0.90790950 0.21656200 1.0
Ge Ge13 1 0.69996650 0.90790950 0.28343800 1.0
Ge Ge14 1 0.69996650 0.09209050 0.78343800 1.0
Ge Ge15 1 0.30003350 0.09209050 0.71656200 1.0
O O16 1 0.61865350 0.41013950 0.14083400 1.0
O O17 1 0.38134650 0.41013950 0.35916600 1.0
O O18 1 0.38134650 0.58986050 0.85916600 1.0
O O19 1 0.61865350 0.58986050 0.64083400 1.0
O O20 1 0.88320650 0.26001150 0.38082200 1.0
O O21 1 0.11679350 0.26001150 0.11917800 1.0
O O22 1 0.11679350 0.73998850 0.61917800 1.0
O O23 1 0.88320650 0.73998850 0.88082200 1.0
O O24 1 0.85846200 0.43441200 0.91548700 1.0
O O25 1 0.14153800 0.43441200 0.58451300 1.0
O O26 1 0.14153800 0.56558800 0.08451300 1.0
O O27 1 0.85846200 0.56558800 0.41548700 1.0
O O28 1 0.11865350 0.91013950 0.14083400 1.0
O O29 1 0.88134650 0.91013950 0.35916600 1.0
O O30 1 0.88134650 0.08986050 0.85916600 1.0
O O31 1 0.11865350 0.08986050 0.64083400 1.0
O O32 1 0.38320650 0.76001150 0.38082200 1.0
O O33 1 0.61679350 0.76001150 0.11917800 1.0
O O34 1 0.61679350 0.23998850 0.61917800 1.0
O O35 1 0.38320650 0.23998850 0.88082200 1.0
O O36 1 0.35846200 0.93441200 0.91548700 1.0
O O37 1 0.64153800 0.93441200 0.58451300 1.0
O O38 1 0.64153800 0.06558800 0.08451300 1.0
O O39 1 0.35846200 0.06558800 0.41548700 1.0
| [
[
4.797808556611819,
6.0876917501926995,
1.65101470143014
],
[
1.3949952966232317,
0.6192373499587862,
6.40916259545736
],
[
4.178870178353897,
1.8154986381200056,
5.681479427207653
],
[
2.013933674881154,
4.89143046203148,
2.3786978696798475
],
[
... | [
[
5.221130590477355,
0,
0.8017830002765963
],
[
0.971673262757695,
6.706929100151486,
0.4654776666109056
],
[
0,
0,
6.792916629999999
]
] | [
26,
26,
26,
26,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.916733 | 1.968 | 0 | 15 | 15 | [
"Fe",
"Ge",
"O"
] |
mp-1209483 | mp-1209483 | Rb2LaNb2ClO7 | # generated using pymatgen
data_Rb2LaNb2ClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92904500
_cell_length_b 3.92904500
_cell_length_c 15.18542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaNb2ClO7
_chemical_formula_sum 'Rb2 La1 Nb2 Cl1 O7'
_cell_volume 234.42342895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.36644000 1
Rb Rb1 1 0.50000000 0.50000000 0.63356000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Nb Nb3 1 0.00000000 0.00000000 0.15292000 1
Nb Nb4 1 0.00000000 0.00000000 0.84708000 1
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.12404700 1
O O7 1 0.00000000 0.50000000 0.87595300 1
O O8 1 0.50000000 0.00000000 0.12404700 1
O O9 1 0.50000000 0.00000000 0.87595300 1
O O10 1 0.00000000 0.00000000 0.27203600 1
O O11 1 0.00000000 0.00000000 0.72796400 1
O O12 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb2LaNb2ClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92904500
_cell_length_b 3.92904500
_cell_length_c 15.18542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaNb2ClO7
_chemical_formula_sum 'Rb2 La1 Nb2 Cl1 O7'
_cell_volume 234.42342895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.36644000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.63356000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.15292000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.84708000 1.0
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.12404700 1.0
O O7 1 0.00000000 0.50000000 0.87595300 1.0
O O8 1 0.50000000 0.00000000 0.12404700 1.0
O O9 1 0.50000000 0.00000000 0.87595300 1.0
O O10 1 0.00000000 0.00000000 0.27203600 1.0
O O11 1 0.00000000 0.00000000 0.72796400 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9645224999999997,
1.9645225,
5.56454786988
],
[
1.9645224999999997,
1.9645225,
9.62087913012
],
[
1.9645224999999997,
1.9645225,
2.405846191477956e-16
],
[
0,
0,
2.32215549684
],
[
0,
0,
12.863271503160002
],
[
0,
0,
7.5... | [
[
3.929045,
0,
2.405846191477956e-16
],
[
-2.405846191477956e-16,
3.929045,
2.405846191477956e-16
],
[
0,
0,
15.185427
]
] | [
37,
37,
57,
41,
41,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.034585 | 1.3698 | 0.044817 | 123 | 123 | [
"Cl",
"La",
"Nb",
"O",
"Rb"
] |
mp-1106089 | mp-1106089 | Ba2InGaO5 | # generated using pymatgen
data_Ba2InGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99878492
_cell_length_b 8.99878492
_cell_length_c 8.99878492
_cell_angle_alpha 140.96455228
_cell_angle_beta 139.63031402
_cell_angle_gamma 57.40905938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InGaO5
_chemical_formula_sum 'Ba4 In2 Ga2 O10'
_cell_volume 294.72783353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38753000 0.89973800 0.52488600 1
Ba Ba1 1 0.61247000 0.13735600 0.51220900 1
Ba Ba2 1 0.12514800 0.63735600 0.52488600 1
Ba Ba3 1 0.87485200 0.39973800 0.51220900 1
In In4 1 0.50000000 0.51644300 0.01644300 1
In In5 1 0.00000000 0.01644300 0.01644300 1
Ga Ga6 1 0.18476900 0.26185000 0.94661900 1
Ga Ga7 1 0.81523100 0.76185000 0.07708100 1
O O8 1 0.76052900 0.27645900 0.01567800 1
O O9 1 0.23947100 0.25514800 0.51593000 1
O O10 1 0.23921800 0.75514800 0.01567800 1
O O11 1 0.76078200 0.77645900 0.51593000 1
O O12 1 0.42384600 0.36495600 0.08128800 1
O O13 1 0.57615400 0.65744100 0.94110900 1
O O14 1 0.21633200 0.15744100 0.08128800 1
O O15 1 0.78366800 0.86495600 0.94110900 1
O O16 1 0.99019500 0.50320700 0.99340200 1
O O17 1 0.00980500 0.00320700 0.51301200 1
| # generated using pymatgen
data_Ba2InGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01296000
_cell_length_b 6.21006000
_cell_length_c 15.78581600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InGaO5
_chemical_formula_sum 'Ba8 In4 Ga4 O20'
_cell_volume 589.45566760
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98145300 0.50633900 0.88119100 1.0
Ba Ba1 1 0.48145300 0.99366100 0.61880900 1.0
Ba Ba2 1 0.98145300 0.50633900 0.61880900 1.0
Ba Ba3 1 0.48145300 0.99366100 0.88119100 1.0
Ba Ba4 1 0.48145300 0.00633900 0.38119100 1.0
Ba Ba5 1 0.98145300 0.49366100 0.11880900 1.0
Ba Ba6 1 0.48145300 0.00633900 0.11880900 1.0
Ba Ba7 1 0.98145300 0.49366100 0.38119100 1.0
In In8 1 0.48355700 0.50000000 0.00000000 1.0
In In9 1 0.98355700 0.00000000 0.00000000 1.0
In In10 1 0.98355700 0.00000000 0.50000000 1.0
In In11 1 0.48355700 0.50000000 0.50000000 1.0
Ga Ga12 1 0.48815000 0.43476900 0.75000000 1.0
Ga Ga13 1 0.98815000 0.06523100 0.75000000 1.0
Ga Ga14 1 0.98815000 0.93476900 0.25000000 1.0
Ga Ga15 1 0.48815000 0.56523100 0.25000000 1.0
O O16 1 0.23419600 0.24987400 0.51065500 1.0
O O17 1 0.73419600 0.25012600 0.98934500 1.0
O O18 1 0.23419600 0.24987400 0.98934500 1.0
O O19 1 0.73419600 0.25012600 0.51065500 1.0
O O20 1 0.48880100 0.57008900 0.85375700 1.0
O O21 1 0.98880100 0.92991100 0.64624300 1.0
O O22 1 0.48880100 0.57008900 0.64624300 1.0
O O23 1 0.98880100 0.92991100 0.85375700 1.0
O O24 1 0.24679300 0.24019500 0.75000000 1.0
O O25 1 0.74679300 0.25980500 0.75000000 1.0
O O26 1 0.73419600 0.74987400 0.01065500 1.0
O O27 1 0.23419600 0.75012600 0.48934500 1.0
O O28 1 0.73419600 0.74987400 0.48934500 1.0
O O29 1 0.23419600 0.75012600 0.01065500 1.0
O O30 1 0.98880100 0.07008900 0.35375700 1.0
O O31 1 0.48880100 0.42991100 0.14624300 1.0
O O32 1 0.98880100 0.07008900 0.14624300 1.0
O O33 1 0.48880100 0.42991100 0.35375700 1.0
O O34 1 0.74679300 0.74019500 0.25000000 1.0
O O35 1 0.24679300 0.75980500 0.25000000 1.0
| [
[
0.3132592802953845,
3.5394422594946473,
0.5499470908452264
],
[
4.8048744932504945,
2.2395220318088405,
4.2226246697756284
],
[
1.6010038778895899,
5.055738468175439,
4.182853783177442
],
[
3.5171298956562884,
0.7232258231280485,
0.5897179774434125
],
... | [
[
5.667444414474988,
0,
-2.0089205547025104
],
[
-0.7595444914840598,
5.778964291303488,
-2.1427806954848654
],
[
0,
0,
8.99878492
]
] | [
56,
56,
56,
56,
49,
49,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.571533 | 1.5619 | 0 | 46 | 46 | [
"Ba",
"Ga",
"In",
"O"
] |
mp-1018708 | mp-1018708 | GdTlZn | # generated using pymatgen
data_GdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76396550
_cell_length_b 4.76396550
_cell_length_c 7.36400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999304
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTlZn
_chemical_formula_sum 'Gd2 Tl2 Zn2'
_cell_volume 144.73771637
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.33333300 0.66666700 0.25000000 1
Tl Tl3 1 0.66666700 0.33333300 0.75000000 1
Zn Zn4 1 0.33333300 0.66666700 0.75000000 1
Zn Zn5 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_GdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76396550
_cell_length_b 4.76396550
_cell_length_c 7.36400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTlZn
_chemical_formula_sum 'Gd2 Tl2 Zn2'
_cell_volume 144.73770630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl3 1 0.66666667 0.33333333 0.75000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn5 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
3.6820005
],
[
0,
0,
0
],
[
2.381983000585445,
1.3752383336923506,
5.523000750000001
],
[
7.8589112990742385e-16,
2.7504766673847016,
1.8410002500000007
],
[
2.381983000585445,
1.3752383336923506,
1.841000250000001
],
[
7.85... | [
[
4.76396600117089,
0,
1.349521734335309e-15
],
[
-2.3819830005854437,
4.125715001077052,
2.9170875504117103e-16
],
[
0,
0,
7.364001
]
] | [
64,
64,
81,
81,
30,
30
] | [
1,
1,
1
] | -0.330658 | 0 | 0.012382 | 194 | 194 | [
"Gd",
"Tl",
"Zn"
] |
mp-15839 | mp-15839 | NdSbPt | # generated using pymatgen
data_NdSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58894033
_cell_length_b 4.58894033
_cell_length_c 8.07557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSbPt
_chemical_formula_sum 'Nd2 Sb2 Pt2'
_cell_volume 147.27491464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.49675000 1
Nd Nd1 1 0.00000000 0.00000000 0.99675000 1
Sb Sb2 1 0.66666700 0.33333300 0.23428300 1
Sb Sb3 1 0.33333300 0.66666700 0.73428300 1
Pt Pt4 1 0.33333300 0.66666700 0.29286700 1
Pt Pt5 1 0.66666700 0.33333300 0.79286700 1
| # generated using pymatgen
data_NdSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58894033
_cell_length_b 4.58894033
_cell_length_c 8.07557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSbPt
_chemical_formula_sum 'Nd2 Sb2 Pt2'
_cell_volume 147.27492161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.49675000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.99675000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.23428300 1.0
Sb Sb3 1 0.33333333 0.66666667 0.73428300 1.0
Pt Pt4 1 0.33333333 0.66666667 0.29286700 1.0
Pt Pt5 1 0.66666667 0.33333333 0.79286700 1.0
| [
[
0,
0,
4.06403211225
],
[
0,
0,
0.026245612249998905
],
[
-1.0580033145045607e-15,
2.6494259987608353,
6.183603530841001
],
[
2.2944699988784647,
1.3247129993804176,
2.145817030841001
],
[
2.2944699988784647,
1.3247129993804176,
5.71050416... | [
[
4.58893999775693,
0,
1.2999409028132261e-15
],
[
-2.294469998878466,
3.9741389981412523,
2.8099155433063493e-16
],
[
0,
0,
8.075573
]
] | [
60,
60,
51,
51,
78,
78
] | [
1,
1,
1
] | -1.173034 | 0 | 0 | 186 | 186 | [
"Nd",
"Pt",
"Sb"
] |
mp-978282 | mp-978282 | Mg3Hg | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062100
_cell_length_b 4.41062100
_cell_length_c 4.41062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Hg
_chemical_formula_sum 'Mg3 Hg1'
_cell_volume 85.80235791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062100
_cell_length_b 4.41062100
_cell_length_c 4.41062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Hg
_chemical_formula_sum 'Mg3 Hg1'
_cell_volume 85.80235791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.2053105,
2.2053105,
2.700726444951049e-16
],
[
2.2053105,
0,
2.2053105
],
[
-1.3503632224755245e-16,
2.2053105,
2.2053105
],
[
0,
0,
0
]
] | [
[
4.410621,
0,
2.700726444951049e-16
],
[
-2.700726444951049e-16,
4.410621,
2.700726444951049e-16
],
[
0,
0,
4.410621
]
] | [
12,
12,
12,
80
] | [
1,
1,
1
] | -0.131913 | 0 | 0.024255 | 221 | 221 | [
"Mg",
"Hg"
] |
mp-1209895 | mp-1209895 | NdZrF7 | # generated using pymatgen
data_NdZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86897600
_cell_length_b 6.31900368
_cell_length_c 8.52141582
_cell_angle_alpha 101.64828831
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZrF7
_chemical_formula_sum 'Nd2 Zr2 F14'
_cell_volume 309.51750082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69908800 0.65713000 0.68681400 1
Nd Nd1 1 0.19908800 0.34287000 0.31318600 1
Zr Zr2 1 0.70836500 0.81158200 0.22404200 1
Zr Zr3 1 0.20836500 0.18841800 0.77595800 1
F F4 1 0.88575400 0.44992300 0.47444700 1
F F5 1 0.38575400 0.55007700 0.52555300 1
F F6 1 0.42214400 0.93109200 0.76897000 1
F F7 1 0.92214400 0.06890800 0.23103000 1
F F8 1 0.94749600 0.96842900 0.76082300 1
F F9 1 0.44749600 0.03157100 0.23917600 1
F F10 1 0.99869700 0.44977100 0.78626500 1
F F11 1 0.49869700 0.55022900 0.21373500 1
F F12 1 0.70496800 0.75619600 0.97992700 1
F F13 1 0.20496800 0.24380400 0.02007300 1
F F14 1 0.71289100 0.85797700 0.46851300 1
F F15 1 0.21289100 0.14202300 0.53148700 1
F F16 1 0.49695700 0.37504400 0.78295600 1
F F17 1 0.99695700 0.62495600 0.21704400 1
| # generated using pymatgen
data_NdZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31900368
_cell_length_b 5.86897600
_cell_length_c 8.52141582
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.64828831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZrF7
_chemical_formula_sum 'Nd2 Zr2 F14'
_cell_volume 309.51750064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34287000 0.69908800 0.31318600 1.0
Nd Nd1 1 0.65713000 0.19908800 0.68681400 1.0
Zr Zr2 1 0.18841800 0.70836500 0.77595800 1.0
Zr Zr3 1 0.81158200 0.20836500 0.22404200 1.0
F F4 1 0.55007700 0.88575400 0.52555300 1.0
F F5 1 0.44992300 0.38575400 0.47444700 1.0
F F6 1 0.06890800 0.42214400 0.23103000 1.0
F F7 1 0.93109200 0.92214400 0.76897000 1.0
F F8 1 0.03157100 0.94749600 0.23917700 1.0
F F9 1 0.96842900 0.44749600 0.76082300 1.0
F F10 1 0.55022900 0.99869700 0.21373500 1.0
F F11 1 0.44977100 0.49869700 0.78626500 1.0
F F12 1 0.24380400 0.70496800 0.02007300 1.0
F F13 1 0.75619600 0.20496800 0.97992700 1.0
F F14 1 0.14202300 0.71289100 0.53148700 1.0
F F15 1 0.85797700 0.21289100 0.46851300 1.0
F F16 1 0.62495600 0.49695700 0.21704400 1.0
F F17 1 0.37504400 0.99695700 0.78295600 1.0
| [
[
4.102930693888,
4.066889875770964,
5.014242508696426
],
[
1.1684426938879997,
2.1219766738782133,
2.2313448202880153
],
[
4.1573771842400005,
5.022772692097378,
0.8737156047490505
],
[
1.22288918424,
1.1660938575517985,
6.37187172423539
],
[
5.19... | [
[
5.868976,
0,
3.5937113363363183e-16
],
[
-3.789587805188994e-16,
6.188866549649177,
-1.2758284910155593
],
[
0,
0,
8.52141582
]
] | [
60,
60,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.21651 | 5.9106 | 0.009086 | 4 | 4 | [
"F",
"Nd",
"Zr"
] |
mp-1297083 | mp-1297083 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90954981
_cell_length_b 14.07799055
_cell_length_c 2.91087237
_cell_angle_alpha 85.14677145
_cell_angle_beta 60.77688003
_cell_angle_gamma 84.71270021
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 103.50553984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000500 0.50000800 0.49999600 1
Co Co1 1 0.99999300 0.99999100 0.00000900 1
O O2 1 0.72337600 0.93139600 0.66700300 1
O O3 1 0.17236200 0.43145800 0.21811400 1
O O4 1 0.82765300 0.56855900 0.78186400 1
O O5 1 0.27661000 0.06858800 0.33301500 1
| # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02078788
_cell_length_b 2.94431743
_cell_length_c 14.07799055
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.88032840
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 207.01694926
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1.0
Co Co1 1 0.75000000 0.25000000 0.00000000 1.0
Co Co2 1 0.25000000 0.25000000 0.50000000 1.0
Co Co3 1 0.25000000 0.75000000 0.00000000 1.0
O O4 1 0.55480500 0.77819200 0.93139650 1.0
O O5 1 0.05480500 0.72180800 0.43139650 1.0
O O6 1 0.44519500 0.77819200 0.56860350 1.0
O O7 1 0.94519500 0.72180800 0.06860350 1.0
O O8 1 0.05480500 0.27819200 0.93139650 1.0
O O9 1 0.55480500 0.22180800 0.43139650 1.0
O O10 1 0.94519500 0.27819200 0.56860350 1.0
O O11 1 0.44519500 0.22180800 0.06860350 1.0
| [
[
2.1507782766666286,
1.268885425698042,
7.296074703439329
],
[
1.4044118223447137,
2.537727709636744,
0.24639653436909456
],
[
1.269089163282017,
0.8450633196957836,
1.1219806373647043
],
[
3.495892041936893,
1.9842316260616701,
8.418385970471629
],
[... | [
[
2.8971701080092886,
0,
0.2681146436293318
],
[
1.4044041817915933,
2.537750549391689,
0.24627017208318894
],
[
0,
0,
14.07799055
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.007551 | 1.0264 | 0.073248 | 15 | 15 | [
"Co",
"O"
] |
mp-8372 | mp-8372 | CaSi2 | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88784565
_cell_length_b 3.88784565
_cell_length_c 4.94596000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi2
_chemical_formula_sum 'Ca1 Si2'
_cell_volume 64.74396422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.58666700 1
Si Si2 1 0.33333300 0.66666700 0.41333300 1
| # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88784565
_cell_length_b 3.88784565
_cell_length_c 4.94596000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi2
_chemical_formula_sum 'Ca1 Si2'
_cell_volume 64.74396030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.58666700 1.0
Si Si2 1 0.33333333 0.66666667 0.41333300 1.0
| [
[
0,
0,
0
],
[
5.222546100067149e-16,
2.2446486656442484,
2.044328484680001
],
[
1.9439229989437063,
1.122324332822124,
2.9016315153200014
]
] | [
[
3.887845997887412,
0,
1.1013371364548078e-15
],
[
-1.943922998943706,
3.366972998466372,
2.3806188654257305e-16
],
[
0,
0,
4.94596
]
] | [
20,
14,
14
] | [
1,
1,
1
] | -0.31769 | 0 | 0.017621 | 164 | 164 | [
"Ca",
"Si"
] |
mp-1205325 | mp-1205325 | KNa2AlH6 | # generated using pymatgen
data_KNa2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66337500
_cell_length_b 5.58445000
_cell_length_c 7.98758354
_cell_angle_alpha 89.93889948
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2AlH6
_chemical_formula_sum 'K2 Na4 Al2 H12'
_cell_volume 252.62183924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98105100 0.24104900 0.49951200 1
K K1 1 0.48105100 0.75895100 0.50048800 1
Na Na2 1 0.03895300 0.24988800 0.99984300 1
Na Na3 1 0.53895300 0.75011200 0.00015700 1
Na Na4 1 0.50231500 0.25287100 0.75903900 1
Na Na5 1 0.00231500 0.74712900 0.24096100 1
Al Al6 1 0.49947100 0.23954200 0.23330100 1
Al Al7 1 0.99947100 0.76045800 0.76669900 1
H H8 1 0.50977900 0.29005400 0.45698200 1
H H9 1 0.00977900 0.70994600 0.54301800 1
H H10 1 0.47135600 0.17032600 0.02140400 1
H H11 1 0.97135600 0.82967400 0.97859600 1
H H12 1 0.81837100 0.50238400 0.79840800 1
H H13 1 0.31837100 0.49761600 0.20159200 1
H H14 1 0.18712800 0.00921900 0.73979500 1
H H15 1 0.68712800 0.99078100 0.26020500 1
H H16 1 0.75268500 0.42188800 0.19956300 1
H H17 1 0.25268500 0.57811200 0.80043700 1
H H18 1 0.24889100 0.05949200 0.26923600 1
H H19 1 0.74889100 0.94050800 0.73076400 1
| # generated using pymatgen
data_KNa2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58445000
_cell_length_b 5.66337500
_cell_length_c 7.98758354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06110052
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2AlH6
_chemical_formula_sum 'K2 Na4 Al2 H12'
_cell_volume 252.62183918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24104900 0.01894900 0.50048800 1.0
K K1 1 0.75895100 0.51894900 0.49951200 1.0
Na Na2 1 0.24988800 0.96104700 0.00015700 1.0
Na Na3 1 0.75011200 0.46104700 0.99984300 1.0
Na Na4 1 0.25287100 0.49768500 0.24096100 1.0
Na Na5 1 0.74712900 0.99768500 0.75903900 1.0
Al Al6 1 0.23954200 0.50052900 0.76669900 1.0
Al Al7 1 0.76045800 0.00052900 0.23330100 1.0
H H8 1 0.29005400 0.49022100 0.54301800 1.0
H H9 1 0.70994600 0.99022100 0.45698200 1.0
H H10 1 0.17032600 0.52864400 0.97859600 1.0
H H11 1 0.82967400 0.02864400 0.02140400 1.0
H H12 1 0.50238400 0.18162900 0.20159200 1.0
H H13 1 0.49761600 0.68162900 0.79840800 1.0
H H14 1 0.00921900 0.81287200 0.26020500 1.0
H H15 1 0.99078100 0.31287200 0.73979500 1.0
H H16 1 0.42188800 0.24731500 0.80043700 1.0
H H17 1 0.57811200 0.74731500 0.19956300 1.0
H H18 1 0.05949200 0.75110900 0.73076400 1.0
H H19 1 0.94050800 0.25110900 0.26923600 1.0
| [
[
4.238321501996543,
0.10731529287499997,
4.002209480776171
],
[
1.3461253226292136,
2.9390027928750007,
3.9913293448860796
],
[
4.188960576513676,
5.442769553625,
0.0057211818544613754
],
[
1.3954862481120809,
2.6110820536250006,
7.987817643807789
],
... | [
[
5.584446824625757,
0,
0.005955285662249558
],
[
-3.467817033060571e-16,
5.663375,
3.467817033060571e-16
],
[
0,
0,
7.98758354
]
] | [
19,
19,
11,
11,
11,
11,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.293669 | 2.4608 | 0.016432 | 4 | 4 | [
"Al",
"H",
"K",
"Na"
] |
mp-1179714 | mp-1179714 | RbMnCu3Se4 | # generated using pymatgen
data_RbMnCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14088100
_cell_length_b 6.14088100
_cell_length_c 6.14088100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnCu3Se4
_chemical_formula_sum 'Rb1 Mn1 Cu3 Se4'
_cell_volume 231.57519834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Se Se5 1 0.21696400 0.21696400 0.21696400 1
Se Se6 1 0.78303600 0.78303600 0.21696400 1
Se Se7 1 0.21696400 0.78303600 0.78303600 1
Se Se8 1 0.78303600 0.21696400 0.78303600 1
| # generated using pymatgen
data_RbMnCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14088100
_cell_length_b 6.14088100
_cell_length_c 6.14088100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnCu3Se4
_chemical_formula_sum 'Rb1 Mn1 Cu3 Se4'
_cell_volume 231.57519834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Se Se5 1 0.21696400 0.21696400 0.21696400 1.0
Se Se6 1 0.78303600 0.78303600 0.21696400 1.0
Se Se7 1 0.21696400 0.78303600 0.78303600 1.0
Se Se8 1 0.78303600 0.21696400 0.78303600 1.0
| [
[
3.0704405,
3.0704405,
3.0704405000000006
],
[
0,
0,
0
],
[
-1.8801025651486993e-16,
3.0704405,
1.8801025651486993e-16
],
[
0,
0,
3.0704405
],
[
3.0704405,
0,
1.8801025651486993e-16
],
[
1.3323501052839999,
1.3323501052839999,
... | [
[
6.140881,
0,
3.7602051302973987e-16
],
[
-3.7602051302973987e-16,
6.140881,
3.7602051302973987e-16
],
[
0,
0,
6.140881
]
] | [
37,
25,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.527265 | 0.1044 | 0.07207 | 215 | 215 | [
"Cu",
"Mn",
"Rb",
"Se"
] |
mp-1219031 | mp-1219031 | SmGa3Ni | # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24372786
_cell_length_b 4.24372786
_cell_length_c 5.91944521
_cell_angle_alpha 68.96357613
_cell_angle_beta 68.96357613
_cell_angle_gamma 89.91931002
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Ni
_chemical_formula_sum 'Sm1 Ga3 Ni1'
_cell_volume 91.86909539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00437300 0.00437300 0.99125400 1
Ga Ga1 1 0.75584700 0.25584700 0.48830700 1
Ga Ga2 1 0.25584700 0.75584700 0.48830700 1
Ga Ga3 1 0.59000900 0.59000900 0.81998200 1
Ni Ni4 1 0.36292500 0.36292500 0.27415000 1
| # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24372786
_cell_length_b 4.24372786
_cell_length_c 10.20245800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Ni
_chemical_formula_sum 'Sm2 Ga6 Ni2'
_cell_volume 183.73837336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.49562700 1.0
Sm Sm1 1 0.00000000 0.00000000 0.99562700 1.0
Ga Ga2 1 0.00000000 0.50000000 0.24415350 1.0
Ga Ga3 1 0.50000000 0.00000000 0.24415350 1.0
Ga Ga4 1 0.00000000 0.00000000 0.40999100 1.0
Ga Ga5 1 0.50000000 0.00000000 0.74415350 1.0
Ga Ga6 1 0.00000000 0.50000000 0.74415350 1.0
Ga Ga7 1 0.50000000 0.50000000 0.90999100 1.0
Ni Ni8 1 0.50000000 0.50000000 0.13707500 1.0
Ni Ni9 1 0.00000000 0.00000000 0.63707500 1.0
| [
[
0.014750751875270947,
0.017134629983541826,
0.03846230784996106
],
[
2.8441729225322545,
1.002475770127844,
1.490473782175336
],
[
0.5684162200967687,
2.9616148032333913,
1.490473780103554
],
[
1.990184395878527,
2.311819323567143,
-0.7279341718630622
... | [
[
3.962327920737687,
0,
-1.5195998151759353
],
[
-0.5891854841332839,
3.918278066211094,
-1.519599819319499
],
[
0,
0,
5.9173025213365
]
] | [
62,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.603503 | 0 | 0 | 107 | 107 | [
"Ga",
"Ni",
"Sm"
] |
mp-554270 | mp-554270 | TmMnO3 | # generated using pymatgen
data_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27079300
_cell_length_b 5.81241900
_cell_length_c 7.45387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnO3
_chemical_formula_sum 'Tm4 Mn4 O12'
_cell_volume 228.35721965
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47991500 0.41630900 0.75000000 1
Tm Tm1 1 0.52008500 0.58369100 0.25000000 1
Tm Tm2 1 0.02008500 0.91630900 0.75000000 1
Tm Tm3 1 0.97991500 0.08369100 0.25000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69763600 0.32697100 0.44000400 1
O O9 1 0.87372900 0.54676300 0.75000000 1
O O10 1 0.80236400 0.82697100 0.05999600 1
O O11 1 0.12627100 0.45323700 0.25000000 1
O O12 1 0.19763600 0.17302900 0.55999600 1
O O13 1 0.62627100 0.04676300 0.75000000 1
O O14 1 0.69763600 0.32697100 0.05999600 1
O O15 1 0.30236400 0.67302900 0.55999600 1
O O16 1 0.37372900 0.95323700 0.25000000 1
O O17 1 0.80236400 0.82697100 0.44000400 1
O O18 1 0.19763600 0.17302900 0.94000400 1
O O19 1 0.30236400 0.67302900 0.94000400 1
| # generated using pymatgen
data_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27079300
_cell_length_b 5.81241900
_cell_length_c 7.45387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnO3
_chemical_formula_sum 'Tm4 Mn4 O12'
_cell_volume 228.35721965
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47991500 0.41630900 0.75000000 1.0
Tm Tm1 1 0.52008500 0.58369100 0.25000000 1.0
Tm Tm2 1 0.02008500 0.91630900 0.75000000 1.0
Tm Tm3 1 0.97991500 0.08369100 0.25000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69763600 0.32697100 0.44000400 1.0
O O9 1 0.87372900 0.54676300 0.75000000 1.0
O O10 1 0.80236400 0.82697100 0.05999600 1.0
O O11 1 0.12627100 0.45323700 0.25000000 1.0
O O12 1 0.19763600 0.17302900 0.55999600 1.0
O O13 1 0.62627100 0.04676300 0.75000000 1.0
O O14 1 0.69763600 0.32697100 0.05999600 1.0
O O15 1 0.30236400 0.67302900 0.55999600 1.0
O O16 1 0.37372900 0.95323700 0.25000000 1.0
O O17 1 0.80236400 0.82697100 0.44000400 1.0
O O18 1 0.19763600 0.17302900 0.94000400 1.0
O O19 1 0.30236400 0.67302900 0.94000400 1.0
| [
[
2.529532622595,
2.419762341471,
5.5904032500000005
],
[
2.741260377405,
3.392656658529,
1.8634677500000005
],
[
0.10586387740499968,
5.3259718414710004,
5.5904032500000005
],
[
5.164929122595,
0.486447158529,
1.8634677500000005
],
[
2.6353965,
... | [
[
5.270793,
0,
3.2274298882091376e-16
],
[
-3.55908016182663e-16,
5.812419,
3.55908016182663e-16
],
[
0,
0,
7.453871
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058416 | 2.0076 | 0.041079 | 62 | 62 | [
"Mn",
"O",
"Tm"
] |
mp-23950 | mp-23950 | K(BH)3 | # generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29314570
_cell_length_b 6.29314570
_cell_length_c 6.29314570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(BH)3
_chemical_formula_sum 'K2 B6 H6'
_cell_volume 176.23345784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B2 1 0.86255800 0.13744200 0.86255800 1
B B3 1 0.86255800 0.86255800 0.13744200 1
B B4 1 0.13744200 0.86255800 0.86255800 1
B B5 1 0.13744200 0.13744200 0.86255800 1
B B6 1 0.13744200 0.86255800 0.13744200 1
B B7 1 0.86255800 0.13744200 0.13744200 1
H H8 1 0.72686300 0.72686300 0.27313700 1
H H9 1 0.72686300 0.27313700 0.72686300 1
H H10 1 0.27313700 0.72686300 0.72686300 1
H H11 1 0.27313700 0.27313700 0.72686300 1
H H12 1 0.27313700 0.72686300 0.27313700 1
H H13 1 0.72686300 0.27313700 0.27313700 1
| # generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89985200
_cell_length_b 8.89985200
_cell_length_c 8.89985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(BH)3
_chemical_formula_sum 'K8 B24 H24'
_cell_volume 704.93383109
_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
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
B B8 1 0.00000000 0.50000000 0.36255800 1.0
B B9 1 0.86255800 0.00000000 0.00000000 1.0
B B10 1 0.00000000 0.86255800 0.00000000 1.0
B B11 1 0.63744200 0.50000000 0.00000000 1.0
B B12 1 0.00000000 0.50000000 0.63744200 1.0
B B13 1 0.00000000 0.13744200 0.00000000 1.0
B B14 1 0.00000000 0.00000000 0.86255800 1.0
B B15 1 0.86255800 0.50000000 0.50000000 1.0
B B16 1 0.00000000 0.36255800 0.50000000 1.0
B B17 1 0.63744200 0.00000000 0.50000000 1.0
B B18 1 0.00000000 0.00000000 0.13744200 1.0
B B19 1 0.00000000 0.63744200 0.50000000 1.0
B B20 1 0.50000000 0.50000000 0.86255800 1.0
B B21 1 0.36255800 0.00000000 0.50000000 1.0
B B22 1 0.50000000 0.86255800 0.50000000 1.0
B B23 1 0.13744200 0.50000000 0.50000000 1.0
B B24 1 0.50000000 0.50000000 0.13744200 1.0
B B25 1 0.50000000 0.13744200 0.50000000 1.0
B B26 1 0.50000000 0.00000000 0.36255800 1.0
B B27 1 0.36255800 0.50000000 0.00000000 1.0
B B28 1 0.50000000 0.36255800 0.00000000 1.0
B B29 1 0.13744200 0.00000000 0.00000000 1.0
B B30 1 0.50000000 0.00000000 0.63744200 1.0
B B31 1 0.50000000 0.63744200 0.00000000 1.0
H H32 1 0.72686300 0.00000000 0.00000000 1.0
H H33 1 0.00000000 0.50000000 0.22686300 1.0
H H34 1 0.00000000 0.72686300 0.00000000 1.0
H H35 1 0.77313700 0.50000000 0.00000000 1.0
H H36 1 0.00000000 0.50000000 0.77313700 1.0
H H37 1 0.00000000 0.27313700 0.00000000 1.0
H H38 1 0.72686300 0.50000000 0.50000000 1.0
H H39 1 0.00000000 0.00000000 0.72686300 1.0
H H40 1 0.00000000 0.22686300 0.50000000 1.0
H H41 1 0.77313700 0.00000000 0.50000000 1.0
H H42 1 0.00000000 0.00000000 0.27313700 1.0
H H43 1 0.00000000 0.77313700 0.50000000 1.0
H H44 1 0.22686300 0.00000000 0.50000000 1.0
H H45 1 0.50000000 0.50000000 0.72686300 1.0
H H46 1 0.50000000 0.72686300 0.50000000 1.0
H H47 1 0.27313700 0.50000000 0.50000000 1.0
H H48 1 0.50000000 0.50000000 0.27313700 1.0
H H49 1 0.50000000 0.27313700 0.50000000 1.0
H H50 1 0.22686300 0.50000000 0.00000000 1.0
H H51 1 0.50000000 0.00000000 0.22686300 1.0
H H52 1 0.50000000 0.22686300 0.00000000 1.0
H H53 1 0.27313700 0.00000000 0.00000000 1.0
H H54 1 0.50000000 0.00000000 0.77313700 1.0
H H55 1 0.50000000 0.77313700 0.00000000 1.0
| [
[
5.4500240459168054,
3.853748960497516,
9.439718549999998
],
[
1.8166746819722686,
1.2845829868325058,
3.1465728500000005
],
[
4.950649242637539,
0.706222619504933,
4.011515381299399
],
[
6.267949121330544,
4.4321093278250885,
6.293145699999998
],
[
... | [
[
5.450024045916805,
0,
3.146572849999999
],
[
1.8166746819722692,
5.138331947330021,
3.1465728499999988
],
[
0,
0,
6.293145699999999
]
] | [
19,
19,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.376 | 5.135 | 0.047474 | 225 | 225 | [
"B",
"H",
"K"
] |
mp-11499 | mp-11499 | YMg2 | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05944362
_cell_length_b 6.05944362
_cell_length_c 9.83989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y4 Mg8'
_cell_volume 312.88637824
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333300 0.66666700 0.06474100 1
Y Y1 1 0.66666700 0.33333300 0.56474100 1
Y Y2 1 0.66666700 0.33333300 0.93525900 1
Y Y3 1 0.33333300 0.66666700 0.43525900 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1
Mg Mg6 1 0.82894900 0.65789800 0.25000000 1
Mg Mg7 1 0.17105100 0.82894900 0.75000000 1
Mg Mg8 1 0.65789800 0.82894900 0.75000000 1
Mg Mg9 1 0.34210200 0.17105100 0.25000000 1
Mg Mg10 1 0.82894900 0.17105100 0.25000000 1
Mg Mg11 1 0.17105100 0.34210200 0.75000000 1
| # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05944362
_cell_length_b 6.05944362
_cell_length_c 9.83989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y4 Mg8'
_cell_volume 312.88636505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.06474100 1.0
Y Y1 1 0.66666667 0.33333333 0.56474100 1.0
Y Y2 1 0.66666667 0.33333333 0.93525900 1.0
Y Y3 1 0.33333333 0.66666667 0.43525900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.82894900 0.65789800 0.25000000 1.0
Mg Mg7 1 0.17105100 0.82894900 0.75000000 1.0
Mg Mg8 1 0.65789800 0.82894900 0.75000000 1.0
Mg Mg9 1 0.34210200 0.17105100 0.25000000 1.0
Mg Mg10 1 0.82894900 0.17105100 0.25000000 1.0
Mg Mg11 1 0.17105100 0.34210200 0.75000000 1.0
| [
[
3.0297219991301643,
1.7492106661750624,
9.202851293064
],
[
1.955894335542411e-15,
3.498421332350125,
4.282903293064
],
[
1.955894335542411e-15,
3.498421332350125,
0.6370447069360023
],
[
3.0297219991301643,
1.7492106661750624,
5.5569927069360014
],
... | [
[
6.059443998260327,
0,
1.716500783513174e-15
],
[
-3.029721999130161,
5.247631998525186,
3.7103391169234253e-16
],
[
0,
0,
9.839896
]
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.085846 | 0 | 0.011563 | 194 | 194 | [
"Y",
"Mg"
] |
mp-1183046 | mp-1183046 | ZrTi3 | # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06670642
_cell_length_b 6.06670642
_cell_length_c 4.76309300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi3
_chemical_formula_sum 'Zr2 Ti6'
_cell_volume 151.81882686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.75000000 1
Zr Zr1 1 0.66666700 0.33333300 0.25000000 1
Ti Ti2 1 0.16029400 0.32058800 0.25000000 1
Ti Ti3 1 0.67941200 0.83970600 0.25000000 1
Ti Ti4 1 0.16029400 0.83970600 0.25000000 1
Ti Ti5 1 0.83970600 0.67941200 0.75000000 1
Ti Ti6 1 0.32058800 0.16029400 0.75000000 1
Ti Ti7 1 0.83970600 0.16029400 0.75000000 1
| # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06670642
_cell_length_b 6.06670642
_cell_length_c 4.76309300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi3
_chemical_formula_sum 'Zr2 Ti6'
_cell_volume 151.81883381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.75000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.25000000 1.0
Ti Ti2 1 0.16029400 0.32058800 0.25000000 1.0
Ti Ti3 1 0.67941200 0.83970600 0.25000000 1.0
Ti Ti4 1 0.16029400 0.83970600 0.25000000 1.0
Ti Ti5 1 0.83970600 0.67941200 0.75000000 1.0
Ti Ti6 1 0.32058800 0.16029400 0.75000000 1.0
Ti Ti7 1 0.83970600 0.16029400 0.75000000 1.0
| [
[
1.1907732500000008,
3.502614422325952,
2.8120791599257276e-7
],
[
3.5723197500000006,
1.7513072111629753,
3.0333533506039587
],
[
3.5723197500000015,
4.411749519170454,
-1.5746678974708188
],
[
3.57231975,
1.684344228636948,
1.3522782537980862e-7
],
... | [
[
4.763093,
0,
2.9165532982455817e-16
],
[
2.0114999912590856e-15,
5.253921633488927,
-3.033352788188126
],
[
0,
0,
6.06670642
]
] | [
40,
40,
22,
22,
22,
22,
22,
22
] | [
1,
1,
1
] | 0.031253 | 0 | 0.031253 | 194 | 194 | [
"Ti",
"Zr"
] |
mp-619 | mp-619 | UB4 | # generated using pymatgen
data_UB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02406200
_cell_length_b 7.02406200
_cell_length_c 3.95002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4
_chemical_formula_sum 'U4 B16'
_cell_volume 194.88400099
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.80974000 0.30974000 0.00000000 1
U U1 1 0.30974000 0.19026000 0.00000000 1
U U2 1 0.69026000 0.80974000 0.00000000 1
U U3 1 0.19026000 0.69026000 0.00000000 1
B B4 1 0.00000000 0.00000000 0.20005700 1
B B5 1 0.50000000 0.50000000 0.79994300 1
B B6 1 0.00000000 0.00000000 0.79994300 1
B B7 1 0.50000000 0.50000000 0.20005700 1
B B8 1 0.58692900 0.08692900 0.50000000 1
B B9 1 0.08692900 0.41307100 0.50000000 1
B B10 1 0.91307100 0.58692900 0.50000000 1
B B11 1 0.41307100 0.91307100 0.50000000 1
B B12 1 0.03858400 0.17906100 0.50000000 1
B B13 1 0.17906100 0.96141600 0.50000000 1
B B14 1 0.82093900 0.03858400 0.50000000 1
B B15 1 0.96141600 0.82093900 0.50000000 1
B B16 1 0.46141600 0.67906100 0.50000000 1
B B17 1 0.53858400 0.32093900 0.50000000 1
B B18 1 0.67906100 0.53858400 0.50000000 1
B B19 1 0.32093900 0.46141600 0.50000000 1
| # generated using pymatgen
data_UB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02406200
_cell_length_b 7.02406200
_cell_length_c 3.95002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4
_chemical_formula_sum 'U4 B16'
_cell_volume 194.88400099
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.30974000 0.80974000 0.00000000 1.0
U U1 1 0.19026000 0.30974000 0.00000000 1.0
U U2 1 0.80974000 0.69026000 0.00000000 1.0
U U3 1 0.69026000 0.19026000 0.00000000 1.0
B B4 1 0.00000000 0.00000000 0.20005700 1.0
B B5 1 0.50000000 0.50000000 0.79994300 1.0
B B6 1 0.00000000 0.00000000 0.79994300 1.0
B B7 1 0.50000000 0.50000000 0.20005700 1.0
B B8 1 0.08692900 0.58692900 0.50000000 1.0
B B9 1 0.41307100 0.08692900 0.50000000 1.0
B B10 1 0.58692900 0.91307100 0.50000000 1.0
B B11 1 0.91307100 0.41307100 0.50000000 1.0
B B12 1 0.17906100 0.03858400 0.50000000 1.0
B B13 1 0.96141600 0.17906100 0.50000000 1.0
B B14 1 0.03858400 0.82093900 0.50000000 1.0
B B15 1 0.82093900 0.96141600 0.50000000 1.0
B B16 1 0.67906100 0.46141600 0.50000000 1.0
B B17 1 0.32093900 0.53858400 0.50000000 1.0
B B18 1 0.53858400 0.67906100 0.50000000 1.0
B B19 1 0.46141600 0.32093900 0.50000000 1.0
| [
[
3.9500219999999997,
5.6876639638799995,
2.175632963880001
],
[
3.950022,
2.1756329638800005,
1.3363980361200005
],
[
3.9500219999999997,
4.848429036120001,
5.68766396388
],
[
3.950022,
1.3363980361200005,
4.848429036120001
],
[
0.7902295512540001... | [
[
3.950022,
0,
2.418690899430813e-16
],
[
-4.3009975226562777e-16,
7.024062,
4.3009975226562777e-16
],
[
0,
0,
7.024062
]
] | [
92,
92,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.50802 | 0 | 0 | 127 | 127 | [
"B",
"U"
] |
mp-570042 | mp-570042 | PrAlPt | # generated using pymatgen
data_PrAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52069900
_cell_length_b 7.22506600
_cell_length_c 7.90113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlPt
_chemical_formula_sum 'Pr4 Al4 Pt4'
_cell_volume 258.06946272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.52817400 0.81756600 1
Pr Pr1 1 0.25000000 0.02817400 0.68243400 1
Pr Pr2 1 0.75000000 0.97182600 0.31756600 1
Pr Pr3 1 0.75000000 0.47182600 0.18243400 1
Al Al4 1 0.25000000 0.14629500 0.06713700 1
Al Al5 1 0.75000000 0.35370500 0.56713700 1
Al Al6 1 0.25000000 0.64629500 0.43286300 1
Al Al7 1 0.75000000 0.85370500 0.93286300 1
Pt Pt8 1 0.25000000 0.78533300 0.11075700 1
Pt Pt9 1 0.25000000 0.28533300 0.38924300 1
Pt Pt10 1 0.75000000 0.71466700 0.61075700 1
Pt Pt11 1 0.75000000 0.21466700 0.88924300 1
| # generated using pymatgen
data_PrAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52069900
_cell_length_b 7.22506600
_cell_length_c 7.90113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlPt
_chemical_formula_sum 'Pr4 Al4 Pt4'
_cell_volume 258.06946272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.52817400 0.18243400 1.0
Pr Pr1 1 0.25000000 0.02817400 0.31756600 1.0
Pr Pr2 1 0.75000000 0.97182600 0.68243400 1.0
Pr Pr3 1 0.75000000 0.47182600 0.81756600 1.0
Al Al4 1 0.25000000 0.14629500 0.93286300 1.0
Al Al5 1 0.75000000 0.35370500 0.43286300 1.0
Al Al6 1 0.25000000 0.64629500 0.56713700 1.0
Al Al7 1 0.75000000 0.85370500 0.06713700 1.0
Pt Pt8 1 0.25000000 0.78533300 0.88924300 1.0
Pt Pt9 1 0.25000000 0.28533300 0.61075700 1.0
Pt Pt10 1 0.75000000 0.71466700 0.38924300 1.0
Pt Pt11 1 0.75000000 0.21466700 0.11075700 1.0
| [
[
1.1301747499999997,
3.816092009484,
6.45969524958
],
[
1.13017475,
0.20355900948400002,
5.39199975042
],
[
3.390524249999999,
7.0215069905159995,
2.509130249580001
],
[
3.3905242499999995,
3.4089739905160004,
1.4414347504200005
],
[
1.13017475,
... | [
[
4.520699,
0,
2.76812978012932e-16
],
[
-4.4240769752641855e-16,
7.225066,
4.4240769752641855e-16
],
[
0,
0,
7.90113
]
] | [
59,
59,
59,
59,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.029525 | 0 | 0 | 62 | 62 | [
"Al",
"Pr",
"Pt"
] |
mp-1209536 | mp-1209536 | Rb3AsF6 | # generated using pymatgen
data_Rb3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83927472
_cell_length_b 7.11209963
_cell_length_c 7.13455231
_cell_angle_alpha 77.58723023
_cell_angle_beta 110.04923479
_cell_angle_gamma 128.27288450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AsF6
_chemical_formula_sum 'Rb3 As1 F6'
_cell_volume 330.77787088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.05083100 0.26558200 0.78252500 1
F F5 1 0.94916900 0.73441800 0.21747500 1
F F6 1 0.79087800 0.71933300 0.79354600 1
F F7 1 0.20912200 0.28066700 0.20645400 1
F F8 1 0.78334900 0.99557900 0.06408000 1
F F9 1 0.21665100 0.00442100 0.93592000 1
| # generated using pymatgen
data_Rb3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92578622
_cell_length_b 11.10396037
_cell_length_c 7.12991106
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.56564787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AsF6
_chemical_formula_sum 'Rb6 As2 F12'
_cell_volume 661.62171598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.00000000 1.0
Rb Rb3 1 0.25000000 0.75000000 0.00000000 1.0
Rb Rb4 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.00000000 1.0
As As6 1 0.00000000 0.00000000 0.00000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.21611300 0.00000000 0.94916900 1.0
F F9 1 0.78388700 0.00000000 0.05083100 1.0
F F10 1 0.56745450 0.36100050 0.20912200 1.0
F F11 1 0.43254550 0.63899950 0.79087800 1.0
F F12 1 0.56745450 0.63899950 0.20912200 1.0
F F13 1 0.43254550 0.36100050 0.79087800 1.0
F F14 1 0.71611300 0.50000000 0.94916900 1.0
F F15 1 0.28388700 0.50000000 0.05083100 1.0
F F16 1 0.06745450 0.86100050 0.20912200 1.0
F F17 1 0.93254550 0.13899950 0.79087800 1.0
F F18 1 0.06745450 0.13899950 0.20912200 1.0
F F19 1 0.93254550 0.86100050 0.79087800 1.0
| [
[
0,
0,
3.567276155
],
[
5.942519031726877,
3.3374465920447904,
-2.2795568082702764
],
[
1.4662630655125932,
6.674893184089581,
-2.265962918673097
],
[
0,
0,
0
],
[
5.3522211328151545,
0.3392914954404575,
4.306175904738297
],
[
-0.4... | [
[
6.94584999862744,
0,
-1.528767131911637
],
[
-2.006661933801127,
6.674893184089581,
-1.5015793527172787
],
[
0,
0,
7.13455231
]
] | [
37,
37,
37,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715711 | 3.9487 | 0.037584 | 12 | 12 | [
"As",
"F",
"Rb"
] |
mp-864976 | mp-864976 | Mg2AgIr | # generated using pymatgen
data_Mg2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54076681
_cell_length_b 4.54076681
_cell_length_c 4.54076681
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgIr
_chemical_formula_sum 'Mg2 Ag1 Ir1'
_cell_volume 66.20222700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42161401
_cell_length_b 6.42161401
_cell_length_c 6.42161401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgIr
_chemical_formula_sum 'Mg8 Ag4 Ir4'
_cell_volume 264.80890876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg7 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
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.310806470040409,
0.9268801437887741,
2.270383405
],
[
3.9324194101212275,
2.780640431366322,
6.811150215
],
[
2.621612940080819,
1.8537602875775478,
4.540766809999999
],
[
0,
0,
0
]
] | [
[
3.932419410121227,
0,
2.2703834050000005
],
[
1.310806470040409,
3.7075205751550966,
2.270383405
],
[
0,
0,
4.540766809999999
]
] | [
12,
12,
47,
77
] | [
1,
1,
1
] | -0.301491 | 0 | 0.000686 | 225 | 225 | [
"Mg",
"Ag",
"Ir"
] |
mp-555096 | mp-555096 | PrS2 | # generated using pymatgen
data_PrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08582400
_cell_length_b 8.12174800
_cell_length_c 8.19180690
_cell_angle_alpha 89.90234584
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrS2
_chemical_formula_sum 'Pr4 S8'
_cell_volume 271.83679479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78827200 0.87040100 0.27611800 1
Pr Pr1 1 0.71172800 0.37040100 0.27611800 1
Pr Pr2 1 0.21172800 0.12959900 0.72388200 1
Pr Pr3 1 0.28827200 0.62959900 0.72388200 1
S S4 1 0.26169200 0.62549900 0.36615500 1
S S5 1 0.15512700 0.39301700 0.00246500 1
S S6 1 0.76169200 0.87450100 0.63384500 1
S S7 1 0.73830800 0.37450100 0.63384500 1
S S8 1 0.23830800 0.12549900 0.36615500 1
S S9 1 0.65512700 0.10698300 0.99753500 1
S S10 1 0.34487300 0.89301700 0.00246500 1
S S11 1 0.84487300 0.60698300 0.99753500 1
| # generated using pymatgen
data_PrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12174800
_cell_length_b 4.08582400
_cell_length_c 8.19180690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09765416
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrS2
_chemical_formula_sum 'Pr4 S8'
_cell_volume 271.83679485
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12959900 0.78827200 0.27611800 1.0
Pr Pr1 1 0.62959900 0.71172800 0.27611800 1.0
Pr Pr2 1 0.87040100 0.21172800 0.72388200 1.0
Pr Pr3 1 0.37040100 0.28827200 0.72388200 1.0
S S4 1 0.37450100 0.26169200 0.36615500 1.0
S S5 1 0.60698300 0.15512700 0.00246500 1.0
S S6 1 0.12549900 0.76169200 0.63384500 1.0
S S7 1 0.62549900 0.73830800 0.63384500 1.0
S S8 1 0.87450100 0.23830800 0.36615500 1.0
S S9 1 0.89301700 0.65512700 0.99753500 1.0
S S10 1 0.10698300 0.34487300 0.00246500 1.0
S S11 1 0.39301700 0.84487300 0.99753500 1.0
| [
[
3.220740656127999,
7.069167313204211,
2.2739539434660716
],
[
2.907995343872,
3.0082992114877545,
2.2670326475048586
],
[
0.8650833438719998,
1.052568890228702,
5.9316955484563545
],
[
1.1778286561279996,
5.113436991945159,
5.9386168444175675
],
[
... | [
[
4.085824,
0,
2.5018456417397174e-16
],
[
-4.9731291225266475e-16,
8.121736203432913,
0.013842591922426482
],
[
0,
0,
8.1918069
]
] | [
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.072613 | 0.4934 | 0 | 14 | 14 | [
"Pr",
"S"
] |
mp-1104013 | mp-1104013 | Dy3Ga9Pd2 | # generated using pymatgen
data_Dy3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30992100
_cell_length_b 8.18792675
_cell_length_c 8.18792675
_cell_angle_alpha 70.90392839
_cell_angle_beta 74.74071826
_cell_angle_gamma 74.74071826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ga9Pd2
_chemical_formula_sum 'Dy3 Ga9 Pd2'
_cell_volume 258.40234101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.19917800 0.80082200 0.80082200 1
Dy Dy2 1 0.80082200 0.19917800 0.19917800 1
Ga Ga3 1 0.36157200 0.35596100 0.92089500 1
Ga Ga4 1 0.63842800 0.64403900 0.07910500 1
Ga Ga5 1 0.36157200 0.92089500 0.35596100 1
Ga Ga6 1 0.63842800 0.07910500 0.64403900 1
Ga Ga7 1 0.15579200 0.47774000 0.21067500 1
Ga Ga8 1 0.84420800 0.52226000 0.78932500 1
Ga Ga9 1 0.15579200 0.21067500 0.47774000 1
Ga Ga10 1 0.84420800 0.78932500 0.52226000 1
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1
Pd Pd12 1 0.00000000 0.81668100 0.18331900 1
Pd Pd13 1 0.00000000 0.18331900 0.81668100 1
| # generated using pymatgen
data_Dy3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30992100
_cell_length_b 9.49832600
_cell_length_c 12.62438001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ga9Pd2
_chemical_formula_sum 'Dy6 Ga18 Pd4'
_cell_volume 516.80468253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.30082200 1.0
Dy Dy2 1 0.50000000 0.50000000 0.69917800 1.0
Dy Dy3 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.80082200 1.0
Dy Dy5 1 0.00000000 0.00000000 0.19917800 1.0
Ga Ga6 1 0.50000000 0.21753300 0.13842800 1.0
Ga Ga7 1 0.50000000 0.78246700 0.86157200 1.0
Ga Ga8 1 0.50000000 0.78246700 0.13842800 1.0
Ga Ga9 1 0.50000000 0.21753300 0.86157200 1.0
Ga Ga10 1 0.00000000 0.63353250 0.84420750 1.0
Ga Ga11 1 0.00000000 0.36646750 0.15579250 1.0
Ga Ga12 1 0.00000000 0.36646750 0.84420750 1.0
Ga Ga13 1 0.00000000 0.63353250 0.15579250 1.0
Ga Ga14 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.00000000 0.71753300 0.63842800 1.0
Ga Ga16 1 0.00000000 0.28246700 0.36157200 1.0
Ga Ga17 1 0.00000000 0.28246700 0.63842800 1.0
Ga Ga18 1 0.00000000 0.71753300 0.36157200 1.0
Ga Ga19 1 0.50000000 0.13353250 0.34420750 1.0
Ga Ga20 1 0.50000000 0.86646750 0.65579250 1.0
Ga Ga21 1 0.50000000 0.86646750 0.34420750 1.0
Ga Ga22 1 0.50000000 0.13353250 0.65579250 1.0
Ga Ga23 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd24 1 0.00000000 0.81668100 0.00000000 1.0
Pd Pd25 1 0.00000000 0.18331900 0.00000000 1.0
Pd Pd26 1 0.50000000 0.31668100 0.50000000 1.0
Pd Pd27 1 0.50000000 0.68331900 0.50000000 1.0
| [
[
2.8304591772110728,
3.794991332770771,
6.000474897040831
],
[
2.0317681823939617,
6.078225098184309,
8.928169389094252
],
[
3.629150172028184,
1.5117575673572332,
3.072780404987409
],
[
2.0383965473647683,
2.701737819608833,
8.903872954878791
],
[
... | [
[
4.1579734461427185,
0,
1.1343173486344276
],
[
1.502944908279427,
7.589982665541542,
2.678705695447233
],
[
0,
0,
8.18792675
]
] | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.655669 | 0 | 0 | 71 | 71 | [
"Dy",
"Ga",
"Pd"
] |
mp-13567 | mp-13567 | CeS2 | # generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03679300
_cell_length_b 8.00991600
_cell_length_c 8.04619007
_cell_angle_alpha 89.82374424
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS2
_chemical_formula_sum 'Ce4 S8'
_cell_volume 260.16727869
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71764700 0.63030000 0.27767100 1
Ce Ce1 1 0.21764700 0.86970000 0.72232900 1
Ce Ce2 1 0.28235300 0.36970000 0.72232900 1
Ce Ce3 1 0.78235300 0.13030000 0.27767100 1
S S4 1 0.16133600 0.60869700 0.00204000 1
S S5 1 0.66133600 0.89130300 0.99796000 1
S S6 1 0.83866400 0.39130300 0.99796000 1
S S7 1 0.33866400 0.10869700 0.00204000 1
S S8 1 0.76102600 0.12454300 0.63600600 1
S S9 1 0.26102600 0.37545700 0.36399400 1
S S10 1 0.23897400 0.87545700 0.36399400 1
S S11 1 0.73897400 0.62454300 0.63600600 1
| # generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00991600
_cell_length_b 4.03679300
_cell_length_c 8.04619007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17625576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS2
_chemical_formula_sum 'Ce4 S8'
_cell_volume 260.16727864
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36970000 0.71764700 0.27767100 1.0
Ce Ce1 1 0.13030000 0.21764700 0.72232900 1.0
Ce Ce2 1 0.63030000 0.28235300 0.72232900 1.0
Ce Ce3 1 0.86970000 0.78235300 0.27767100 1.0
S S4 1 0.39130300 0.16133600 0.00204000 1.0
S S5 1 0.10869700 0.66133600 0.99796000 1.0
S S6 1 0.60869700 0.83866400 0.99796000 1.0
S S7 1 0.89130300 0.33866400 0.00204000 1.0
S S8 1 0.87545700 0.76102600 0.63600600 1.0
S S9 1 0.62454300 0.26102600 0.36399400 1.0
S S10 1 0.12454300 0.23897400 0.36399400 1.0
S S11 1 0.37545700 0.73897400 0.63600600 1.0
| [
[
2.896992386071,
5.048626166441782,
2.2497244945264727
],
[
0.8785958860709997,
6.966190983586257,
5.833426193273391
],
[
1.139800613929,
2.9612519335769103,
5.821105987340103
],
[
3.158197113929,
1.0436871164324357,
2.237404288593185
],
[
0.65128... | [
[
4.036793,
0,
2.471822813135221e-16
],
[
-4.904635788374187e-16,
8.009878100018692,
0.02464041186657586
],
[
0,
0,
8.04619007
]
] | [
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.05747 | 0 | 0 | 14 | 14 | [
"Ce",
"S"
] |
mp-5553 | mp-5553 | Nd(CoB)2 | # generated using pymatgen
data_Nd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58913252
_cell_length_b 5.58913252
_cell_length_c 5.58913252
_cell_angle_alpha 142.59721837
_cell_angle_beta 142.59721837
_cell_angle_gamma 53.93020906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoB)2
_chemical_formula_sum 'Nd1 Co2 B2'
_cell_volume 63.99311983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.66250200 0.66250200 0.00000000 1
B B4 1 0.33749800 0.33749800 0.00000000 1
| # generated using pymatgen
data_Nd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58415400
_cell_length_b 3.58415400
_cell_length_c 9.96299601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoB)2
_chemical_formula_sum 'Nd2 Co4 B4'
_cell_volume 127.98624001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.50000000 0.50000000 0.83749800 1.0
B B7 1 0.00000000 0.00000000 0.66250200 1.0
B B8 1 0.00000000 0.00000000 0.33749800 1.0
B B9 1 0.50000000 0.50000000 0.16250200 1.0
| [
[
0,
0,
0
],
[
2.4489355123897427,
0.8431394131188082,
1.6453575169628691
],
[
0.5569673093615295,
2.529418239356424,
1.645357516740297
],
[
1.9914166312158612,
2.2343261898801465,
0.2937842440234566
],
[
1.014486190535411,
1.1382314625950862,
... | [
[
3.394919613903849,
0,
-1.1492087429258442
],
[
-0.38901679215257734,
3.372557652475232,
-1.1492087433709892
],
[
0,
0,
5.58913252
]
] | [
60,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.489688 | 0 | 0 | 139 | 139 | [
"B",
"Co",
"Nd"
] |
mp-97 | mp-97 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72539491
_cell_length_b 3.72539491
_cell_length_c 3.72539491
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_chemical_formula_sum Pr1
_cell_volume 36.55964340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26850401
_cell_length_b 5.26850401
_cell_length_c 5.26850401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_chemical_formula_sum Pr4
_cell_volume 146.23857418
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.150857754126162,
1.5208861033102772,
3.7253949100000003
]
] | [
[
3.226286631189243,
0,
1.8626974549999997
],
[
1.0754288770630807,
3.041772206620553,
1.8626974550000002
],
[
0,
0,
3.72539491
]
] | [
59
] | [
1,
1,
1
] | 0.008038 | 0 | 0.008038 | 225 | 225 | [
"Pr"
] |
mp-19835 | mp-19835 | Nb2InC | # generated using pymatgen
data_Nb2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20291633
_cell_length_b 3.20291633
_cell_length_c 14.51713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2InC
_chemical_formula_sum 'Nb4 In2 C2'
_cell_volume 128.97411447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.41790800 1
Nb Nb1 1 0.66666700 0.33333300 0.58209200 1
Nb Nb2 1 0.66666700 0.33333300 0.91790800 1
Nb Nb3 1 0.33333300 0.66666700 0.08209200 1
In In4 1 0.33333300 0.66666700 0.75000000 1
In In5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Nb2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20291633
_cell_length_b 3.20291633
_cell_length_c 14.51713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2InC
_chemical_formula_sum 'Nb4 In2 C2'
_cell_volume 128.97412348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.41790800 1.0
Nb Nb1 1 0.66666667 0.33333333 0.58209200 1.0
Nb Nb2 1 0.66666667 0.33333333 0.91790800 1.0
Nb Nb3 1 0.33333333 0.66666667 0.08209200 1.0
In In4 1 0.33333333 0.66666667 0.75000000 1.0
In In5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6014580013672233,
0.9246023341498144,
8.45030523596
],
[
2.8131045646130053e-16,
1.8492046682996288,
6.06682476404
],
[
2.8131045646130053e-16,
1.8492046682996288,
1.1917402359600011
],
[
1.6014580013672233,
0.9246023341498144,
13.32538976404
],
[
... | [
[
3.202916002734446,
0,
9.073122599695594e-16
],
[
-1.6014580013672233,
2.7738070024494434,
1.9612206157356438e-16
],
[
0,
0,
14.51713
]
] | [
41,
41,
41,
41,
49,
49,
6,
6
] | [
1,
1,
1
] | -0.407686 | 0 | 0 | 194 | 194 | [
"Nb",
"In",
"C"
] |
mp-1218541 | mp-1218541 | Sr3CaSn16 | # generated using pymatgen
data_Sr3CaSn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.45502712
_cell_length_b 11.45502712
_cell_length_c 11.45502712
_cell_angle_alpha 156.01950329
_cell_angle_beta 103.85349147
_cell_angle_gamma 81.19199736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaSn16
_chemical_formula_sum 'Sr3 Ca1 Sn16'
_cell_volume 584.86293000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11189400 0.61189400 0.50000000 1
Sr Sr1 1 0.13761400 0.38790500 0.74970900 1
Sr Sr2 1 0.63819600 0.38790500 0.25029100 1
Ca Ca3 1 0.61210800 0.61210800 0.00000000 1
Sn Sn4 1 0.90999500 0.40999500 0.50000000 1
Sn Sn5 1 0.41154000 0.41154000 0.00000000 1
Sn Sn6 1 0.83872700 0.59010400 0.24862300 1
Sn Sn7 1 0.34148200 0.59010400 0.75137700 1
Sn Sn8 1 0.90708600 0.80298800 0.10409800 1
Sn Sn9 1 0.40879400 0.80410100 0.60469300 1
Sn Sn10 1 0.83835000 0.19487700 0.64347300 1
Sn Sn11 1 0.34176000 0.19595400 0.14580600 1
Sn Sn12 1 0.69888900 0.80298800 0.89590200 1
Sn Sn13 1 0.19940800 0.80410100 0.39530700 1
Sn Sn14 1 0.05014800 0.19595400 0.85419400 1
Sn Sn15 1 0.55140500 0.19487700 0.35652700 1
Sn Sn16 1 0.62473800 0.00134600 0.62339200 1
Sn Sn17 1 0.12480600 0.99995600 0.12485000 1
Sn Sn18 1 0.87510600 0.99995600 0.87515000 1
Sn Sn19 1 0.37795500 0.00134600 0.37660800 1
| # generated using pymatgen
data_Sr3CaSn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75945400
_cell_length_b 14.12790800
_cell_length_c 17.39598800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaSn16
_chemical_formula_sum 'Sr6 Ca2 Sn32'
_cell_volume 1169.72585987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.88810600 1.0
Sr Sr1 1 0.00000000 0.25029100 0.61209500 1.0
Sr Sr2 1 0.00000000 0.74970900 0.61209500 1.0
Sr Sr3 1 0.00000000 0.50000000 0.38810600 1.0
Sr Sr4 1 0.50000000 0.75029100 0.11209500 1.0
Sr Sr5 1 0.50000000 0.24970900 0.11209500 1.0
Ca Ca6 1 0.00000000 0.00000000 0.38789200 1.0
Ca Ca7 1 0.50000000 0.50000000 0.88789200 1.0
Sn Sn8 1 0.50000000 0.00000000 0.09000500 1.0
Sn Sn9 1 0.00000000 0.00000000 0.58846000 1.0
Sn Sn10 1 0.00000000 0.75137700 0.40989600 1.0
Sn Sn11 1 0.00000000 0.24862300 0.40989600 1.0
Sn Sn12 1 0.00000000 0.89590200 0.19701200 1.0
Sn Sn13 1 0.50000000 0.89530700 0.69589900 1.0
Sn Sn14 1 0.50000000 0.85652700 0.30512300 1.0
Sn Sn15 1 0.00000000 0.85419400 0.80404600 1.0
Sn Sn16 1 0.00000000 0.10409800 0.19701200 1.0
Sn Sn17 1 0.50000000 0.10469300 0.69589900 1.0
Sn Sn18 1 0.00000000 0.14580600 0.80404600 1.0
Sn Sn19 1 0.50000000 0.14347300 0.30512300 1.0
Sn Sn20 1 0.50000000 0.87660800 0.49865400 1.0
Sn Sn21 1 0.50000000 0.37515000 0.50004400 1.0
Sn Sn22 1 0.50000000 0.62485000 0.50004400 1.0
Sn Sn23 1 0.50000000 0.12339200 0.49865400 1.0
Sn Sn24 1 0.00000000 0.50000000 0.59000500 1.0
Sn Sn25 1 0.50000000 0.50000000 0.08846000 1.0
Sn Sn26 1 0.50000000 0.25137700 0.90989600 1.0
Sn Sn27 1 0.50000000 0.74862300 0.90989600 1.0
Sn Sn28 1 0.50000000 0.39590200 0.69701200 1.0
Sn Sn29 1 0.00000000 0.39530700 0.19589900 1.0
Sn Sn30 1 0.00000000 0.35652700 0.80512300 1.0
Sn Sn31 1 0.50000000 0.35419400 0.30404600 1.0
Sn Sn32 1 0.50000000 0.60409800 0.69701200 1.0
Sn Sn33 1 0.00000000 0.60469300 0.19589900 1.0
Sn Sn34 1 0.50000000 0.64580600 0.30404600 1.0
Sn Sn35 1 0.00000000 0.64347300 0.80512300 1.0
Sn Sn36 1 0.00000000 0.37660800 0.99865400 1.0
Sn Sn37 1 0.00000000 0.87515000 0.00004400 1.0
Sn Sn38 1 0.00000000 0.12485000 0.00004400 1.0
Sn Sn39 1 0.00000000 0.62339200 0.99865400 1.0
| [
[
4.492000380655697,
9.739699224534148,
13.21418063627282
],
[
2.4753804844555387,
3.967839580222803,
11.254550578498028
],
[
3.401603877974564,
9.457632597290306,
6.893362382662893
],
[
3.56745419698627,
4.253941997467645,
6.112444452577971
],
[
2... | [
[
4.655616863059114,
0,
0.9887537634884265
],
[
1.8502930459325848,
10.966820654892713,
2.742791768896712
],
[
0,
0,
11.455027118619904
]
] | [
38,
38,
38,
20,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.308478 | 0 | 0.018534 | 44 | 44 | [
"Ca",
"Sn",
"Sr"
] |
mp-755788 | mp-755788 | TlCoO3 | # generated using pymatgen
data_TlCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78674871
_cell_length_b 5.78674871
_cell_length_c 5.78674802
_cell_angle_alpha 53.72007515
_cell_angle_beta 53.72007515
_cell_angle_gamma 53.72007657
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoO3
_chemical_formula_sum 'Tl2 Co2 O6'
_cell_volume 116.90235341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87335000 0.87335000 0.87335000 1
Tl Tl1 1 0.12665000 0.12665000 0.12665000 1
Co Co2 1 0.66080100 0.66080100 0.66080100 1
Co Co3 1 0.33919900 0.33919900 0.33919900 1
O O4 1 0.30981700 0.52970600 0.94428900 1
O O5 1 0.94428900 0.30981700 0.52970600 1
O O6 1 0.52970600 0.94428900 0.30981700 1
O O7 1 0.47029400 0.05571100 0.69018300 1
O O8 1 0.05571100 0.69018300 0.47029400 1
O O9 1 0.69018300 0.47029400 0.05571100 1
| # generated using pymatgen
data_TlCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22905178
_cell_length_b 5.22905178
_cell_length_c 14.81044147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoO3
_chemical_formula_sum 'Tl6 Co6 O18'
_cell_volume 350.70706926
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66666667 0.33333333 0.20668333 1.0
Tl Tl1 1 0.00000000 0.00000000 0.12665000 1.0
Tl Tl2 1 0.33333333 0.66666667 0.54001667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.45998333 1.0
Tl Tl4 1 0.00000000 0.00000000 0.87335000 1.0
Tl Tl5 1 0.33333333 0.66666667 0.79331667 1.0
Co Co6 1 0.33333333 0.66666667 0.32746767 1.0
Co Co7 1 0.33333333 0.66666667 0.00586567 1.0
Co Co8 1 0.00000000 0.00000000 0.66080100 1.0
Co Co9 1 0.00000000 0.00000000 0.33919900 1.0
Co Co10 1 0.66666667 0.33333333 0.99413433 1.0
Co Co11 1 0.66666667 0.33333333 0.67253233 1.0
O O12 1 0.04854633 0.31698167 0.26127067 1.0
O O13 1 0.68301833 0.73156467 0.26127067 1.0
O O14 1 0.26843533 0.95145367 0.26127067 1.0
O O15 1 0.39823133 0.38187967 0.07206267 1.0
O O16 1 0.98364833 0.60176867 0.07206267 1.0
O O17 1 0.61812033 0.01635167 0.07206267 1.0
O O18 1 0.71521300 0.65031500 0.59460400 1.0
O O19 1 0.34968500 0.06489800 0.59460400 1.0
O O20 1 0.93510200 0.28478700 0.59460400 1.0
O O21 1 0.06489800 0.71521300 0.40539600 1.0
O O22 1 0.65031500 0.93510200 0.40539600 1.0
O O23 1 0.28478700 0.34968500 0.40539600 1.0
O O24 1 0.38187967 0.98364833 0.92793733 1.0
O O25 1 0.01635167 0.39823133 0.92793733 1.0
O O26 1 0.60176867 0.61812033 0.92793733 1.0
O O27 1 0.73156467 0.04854633 0.73872933 1.0
O O28 1 0.31698167 0.26843533 0.73872933 1.0
O O29 1 0.95145367 0.68301833 0.73872933 1.0
| [
[
5.588651206312184,
3.7821108131443113,
6.325342372429376
],
[
0.8104456120449285,
0.5484677786508584,
4.186507224521876
],
[
4.228529576667198,
2.86165066403684,
3.2241812520589046
],
[
2.170567241689914,
1.4689279277583296,
7.287668344892348
],
[
... | [
[
4.664904495518368,
0,
2.362550788475626
],
[
1.7341923228387448,
4.330578591795169,
2.3625507884756263
],
[
0,
0,
5.78674802
]
] | [
81,
81,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.104896 | 0.5231 | 0.067085 | 148 | 148 | [
"Co",
"O",
"Tl"
] |
mp-31049 | mp-31049 | NdO2 | # generated using pymatgen
data_NdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93735419
_cell_length_b 3.93735419
_cell_length_c 6.55708044
_cell_angle_alpha 83.26261298
_cell_angle_beta 83.26261298
_cell_angle_gamma 61.95948697
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdO2
_chemical_formula_sum 'Nd2 O4'
_cell_volume 88.87638432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80176700 0.80176700 0.23040800 1
Nd Nd1 1 0.19823300 0.19823300 0.76959200 1
O O2 1 0.84768700 0.84768700 0.85870300 1
O O3 1 0.15231300 0.15231300 0.14129700 1
O O4 1 0.57890000 0.57890000 0.57114900 1
O O5 1 0.42110000 0.42110000 0.42885100 1
| # generated using pymatgen
data_NdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75137599
_cell_length_b 4.05338800
_cell_length_c 6.55708044
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.86497091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdO2
_chemical_formula_sum 'Nd4 O8'
_cell_volume 177.75276847
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19823300 0.00000000 0.23040800 1.0
Nd Nd1 1 0.80176700 0.00000000 0.76959200 1.0
Nd Nd2 1 0.69823300 0.50000000 0.23040800 1.0
Nd Nd3 1 0.30176700 0.50000000 0.76959200 1.0
O O4 1 0.15231300 0.00000000 0.85870300 1.0
O O5 1 0.84768700 0.00000000 0.14129700 1.0
O O6 1 0.42110000 0.00000000 0.57114900 1.0
O O7 1 0.57890000 0.00000000 0.42885100 1.0
O O8 1 0.65231300 0.50000000 0.85870300 1.0
O O9 1 0.34768700 0.50000000 0.14129700 1.0
O O10 1 0.92110000 0.50000000 0.57114900 1.0
O O11 1 0.07890000 0.50000000 0.42885100 1.0
| [
[
1.1337736287459406,
0.6871583740354309,
5.229414444813699
],
[
4.585625405450891,
2.779259296258773,
2.251517194700099
],
[
0.8711388250956222,
0.5279804746155212,
1.067210342682225
],
[
4.848260209101209,
2.938437195678683,
6.4137212968315716
],
[
... | [
[
3.9101640320835376,
0,
0.4619255997568984
],
[
1.8092350021132941,
3.466417670294204,
0.4619255997568984
],
[
0,
0,
6.55708044
]
] | [
60,
60,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.159659 | 3.5141 | 0 | 12 | 12 | [
"Nd",
"O"
] |
mp-1186236 | mp-1186236 | Nd2CdAg | # generated using pymatgen
data_Nd2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38921858
_cell_length_b 5.38921858
_cell_length_c 5.38921858
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdAg
_chemical_formula_sum 'Nd2 Cd1 Ag1'
_cell_volume 110.67827870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Nd2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62150601
_cell_length_b 7.62150601
_cell_length_c 7.62150601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdAg
_chemical_formula_sum 'Nd8 Cd4 Ag4'
_cell_volume 442.71311593
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 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
| [
[
1.5557333989423665,
1.1000696361105433,
2.6946092899999994
],
[
4.667200196827099,
3.30020890833163,
8.083827869999999
],
[
0,
0,
0
],
[
3.111466797884732,
2.200139272221087,
5.389218579999998
]
] | [
[
4.667200196827099,
0,
2.6946092899999994
],
[
1.5557333989423672,
4.400278544442173,
2.694609289999999
],
[
0,
0,
5.38921858
]
] | [
60,
60,
48,
47
] | [
1,
1,
1
] | -0.279011 | 0 | 0.007896 | 225 | 225 | [
"Ag",
"Cd",
"Nd"
] |
mp-1223884 | mp-1223884 | In4AsP3 | # generated using pymatgen
data_In4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25528800
_cell_length_b 7.36191550
_cell_length_c 7.36191550
_cell_angle_alpha 70.60966883
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4AsP3
_chemical_formula_sum 'In4 As1 P3'
_cell_volume 217.54576909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99989100 0.99989100 1
In In1 1 0.50000000 0.99323500 0.50244200 1
In In2 1 0.50000000 0.50244200 0.99323500 1
In In3 1 0.00000000 0.50462500 0.50462500 1
As As4 1 0.50000000 0.37481000 0.37481000 1
P P5 1 0.00000000 0.37482200 0.87513400 1
P P6 1 0.00000000 0.87513400 0.37482200 1
P P7 1 0.50000000 0.87504000 0.87504000 1
| # generated using pymatgen
data_In4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50929190
_cell_length_b 12.01595401
_cell_length_c 4.25528800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4AsP3
_chemical_formula_sum 'In8 As2 P6'
_cell_volume 435.09153885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49989100 0.00000000 1.0
In In1 1 0.74539650 0.24783850 0.50000000 1.0
In In2 1 0.25460350 0.24783850 0.50000000 1.0
In In3 1 0.50000000 0.00462500 0.00000000 1.0
In In4 1 0.00000000 0.99989100 0.00000000 1.0
In In5 1 0.24539650 0.74783850 0.50000000 1.0
In In6 1 0.75460350 0.74783850 0.50000000 1.0
In In7 1 0.00000000 0.50462500 0.00000000 1.0
As As8 1 0.50000000 0.87481000 0.50000000 1.0
As As9 1 0.00000000 0.37481000 0.50000000 1.0
P P10 1 0.24984400 0.12497800 0.00000000 1.0
P P11 1 0.75015600 0.12497800 0.00000000 1.0
P P12 1 0.50000000 0.37504000 0.50000000 1.0
P P13 1 0.74984400 0.62497800 0.00000000 1.0
P P14 1 0.25015600 0.62497800 0.00000000 1.0
P P15 1 0.00000000 0.87504000 0.50000000 1.0
| [
[
4.255288,
0.0007569328491125106,
7.360846636643133
],
[
2.127644,
0.04697844701142148,
3.682400735281921
],
[
2.127644,
3.4552109590700333,
6.095995634216908
],
[
4.255288,
3.440051469073591,
2.5042257256202505
],
[
2.1276439999999996,
4.3415... | [
[
4.255288,
0,
2.605612414325071e-16
],
[
-4.252180691903228e-16,
6.944338065250752,
-2.444170342805448
],
[
0,
0,
7.3619155
]
] | [
49,
49,
49,
49,
33,
15,
15,
15
] | [
1,
1,
1
] | -0.209825 | 1.2212 | 0.001686 | 38 | 38 | [
"As",
"In",
"P"
] |
mp-1220984 | mp-1220984 | NaNdTi2O6 | # generated using pymatgen
data_NaNdTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47245800
_cell_length_b 5.50854500
_cell_length_c 7.73527100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdTi2O6
_chemical_formula_sum 'Na2 Nd2 Ti4 O12'
_cell_volume 233.18191909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49708500 0.76545300 0.50000000 1
Na Na1 1 0.99708500 0.23454700 0.00000000 1
Nd Nd2 1 0.00953500 0.28415400 0.50000000 1
Nd Nd3 1 0.50953500 0.71584600 0.00000000 1
Ti Ti4 1 0.50196400 0.24500000 0.75081800 1
Ti Ti5 1 0.00196400 0.75500000 0.25081800 1
Ti Ti6 1 0.50196400 0.24500000 0.24918200 1
Ti Ti7 1 0.00196400 0.75500000 0.74918200 1
O O8 1 0.27222500 0.52378300 0.71367600 1
O O9 1 0.21596500 0.03331500 0.28906400 1
O O10 1 0.71596500 0.96668500 0.21093600 1
O O11 1 0.77222500 0.47621700 0.78632400 1
O O12 1 0.71596500 0.96668500 0.78906400 1
O O13 1 0.77222500 0.47621700 0.21367600 1
O O14 1 0.27222500 0.52378300 0.28632400 1
O O15 1 0.21596500 0.03331500 0.71093600 1
O O16 1 0.57745700 0.23936900 0.50000000 1
O O17 1 0.93561500 0.73641000 0.50000000 1
O O18 1 0.43561500 0.26359000 0.00000000 1
O O19 1 0.07745700 0.76063100 0.00000000 1
| # generated using pymatgen
data_NaNdTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47245800
_cell_length_b 5.50854500
_cell_length_c 7.73527100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdTi2O6
_chemical_formula_sum 'Na2 Nd2 Ti4 O12'
_cell_volume 233.18191909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49708500 0.76545300 0.50000000 1.0
Na Na1 1 0.99708500 0.23454700 0.00000000 1.0
Nd Nd2 1 0.00953500 0.28415400 0.50000000 1.0
Nd Nd3 1 0.50953500 0.71584600 0.00000000 1.0
Ti Ti4 1 0.50196400 0.24500000 0.24918200 1.0
Ti Ti5 1 0.00196400 0.75500000 0.74918200 1.0
Ti Ti6 1 0.50196400 0.24500000 0.75081800 1.0
Ti Ti7 1 0.00196400 0.75500000 0.25081800 1.0
O O8 1 0.27222500 0.52378300 0.28632400 1.0
O O9 1 0.21596500 0.03331500 0.71093600 1.0
O O10 1 0.71596500 0.96668500 0.78906400 1.0
O O11 1 0.77222500 0.47621700 0.21367600 1.0
O O12 1 0.71596500 0.96668500 0.21093600 1.0
O O13 1 0.77222500 0.47621700 0.78632400 1.0
O O14 1 0.27222500 0.52378300 0.71367600 1.0
O O15 1 0.21596500 0.03331500 0.28906400 1.0
O O16 1 0.57745700 0.23936900 0.50000000 1.0
O O17 1 0.93561500 0.73641000 0.50000000 1.0
O O18 1 0.43561500 0.26359000 0.00000000 1.0
O O19 1 0.07745700 0.76063100 0.00000000 1.0
| [
[
2.7202767849299994,
4.216532295885,
3.8676355000000004
],
[
5.456505784929999,
1.292012704115,
4.1322757832978455e-16
],
[
0.0521798870299999,
1.5652750959300001,
3.8676355
],
[
2.7884088870299992,
3.9432699040699997,
4.1219644422043693e-16
],
[
... | [
[
5.472458,
0,
3.350914086584163e-16
],
[
-3.373011001104578e-16,
5.508545,
3.373011001104578e-16
],
[
0,
0,
7.735271
]
] | [
11,
11,
60,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.407592 | 2.1393 | 0.011209 | 31 | 31 | [
"Na",
"Nd",
"O",
"Ti"
] |
mp-1218387 | mp-1218387 | Sr2TiRuO6 | # generated using pymatgen
data_Sr2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94737600
_cell_length_b 3.94737600
_cell_length_c 7.95574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiRuO6
_chemical_formula_sum 'Sr2 Ti1 Ru1 O6'
_cell_volume 123.96456882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74699800 1
Sr Sr1 1 0.50000000 0.50000000 0.25300200 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.74589600 1
O O5 1 0.00000000 0.00000000 0.25410400 1
O O6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Sr2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94737600
_cell_length_b 3.94737600
_cell_length_c 7.95574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiRuO6
_chemical_formula_sum 'Sr2 Ti1 Ru1 O6'
_cell_volume 123.96456882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74699800 1.0
Sr Sr1 1 0.50000000 0.50000000 0.25300200 1.0
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.74589600 1.0
O O5 1 0.00000000 0.00000000 0.25410400 1.0
O O6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
1.9736879999999999,
1.973688,
5.94292186852
],
[
1.9736879999999999,
1.973688,
2.01281813148
],
[
0,
0,
3.97787
],
[
0,
0,
0
],
[
0,
0,
5.934154643039999
],
[
0,
0,
2.0215853569599997
],
[
1.973688,
0,
3.97... | [
[
3.947376,
0,
2.4170706917155413e-16
],
[
-2.4170706917155413e-16,
3.947376,
2.4170706917155413e-16
],
[
0,
0,
7.95574
]
] | [
38,
38,
22,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.866734 | 0 | 0.004991 | 123 | 123 | [
"O",
"Ru",
"Sr",
"Ti"
] |
mp-21286 | mp-21286 | MnCoGe | # generated using pymatgen
data_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79894300
_cell_length_b 5.81180900
_cell_length_c 7.05700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoGe
_chemical_formula_sum 'Mn4 Co4 Ge4'
_cell_volume 155.80969381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.47150500 0.30491600 1
Mn Mn1 1 0.25000000 0.52849500 0.69508400 1
Mn Mn2 1 0.25000000 0.02849500 0.80491600 1
Mn Mn3 1 0.75000000 0.97150500 0.19508400 1
Co Co4 1 0.75000000 0.84048700 0.56168900 1
Co Co5 1 0.75000000 0.34048700 0.93831100 1
Co Co6 1 0.25000000 0.15951300 0.43831100 1
Co Co7 1 0.25000000 0.65951300 0.06168900 1
Ge Ge8 1 0.75000000 0.24197600 0.61687200 1
Ge Ge9 1 0.25000000 0.75802400 0.38312800 1
Ge Ge10 1 0.75000000 0.74197600 0.88312800 1
Ge Ge11 1 0.25000000 0.25802400 0.11687200 1
| # generated using pymatgen
data_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79894300
_cell_length_b 5.81180900
_cell_length_c 7.05700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoGe
_chemical_formula_sum 'Mn4 Co4 Ge4'
_cell_volume 155.80969381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.47150500 0.69508400 1.0
Mn Mn1 1 0.25000000 0.52849500 0.30491600 1.0
Mn Mn2 1 0.25000000 0.02849500 0.19508400 1.0
Mn Mn3 1 0.75000000 0.97150500 0.80491600 1.0
Co Co4 1 0.75000000 0.84048700 0.43831100 1.0
Co Co5 1 0.75000000 0.34048700 0.06168900 1.0
Co Co6 1 0.25000000 0.15951300 0.56168900 1.0
Co Co7 1 0.25000000 0.65951300 0.93831100 1.0
Ge Ge8 1 0.75000000 0.24197600 0.38312800 1.0
Ge Ge9 1 0.25000000 0.75802400 0.61687200 1.0
Ge Ge10 1 0.75000000 0.74197600 0.11687200 1.0
Ge Ge11 1 0.25000000 0.25802400 0.88312800 1.0
| [
[
2.84920725,
2.740297002545,
2.1517934316640006
],
[
0.9497357499999998,
3.0715119974550005,
4.905210568336001
],
[
0.94973575,
0.165607497455,
5.680295431664
],
[
2.8492072499999996,
5.646201502545,
1.3767085683360005
],
[
2.8492072499999996,
... | [
[
3.798943,
0,
2.326181692546622e-16
],
[
-3.55870664455289e-16,
5.811809,
3.55870664455289e-16
],
[
0,
0,
7.057004
]
] | [
25,
25,
25,
25,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.201521 | 0 | 0.014191 | 62 | 62 | [
"Mn",
"Co",
"Ge"
] |
mp-5335 | mp-5335 | U2PdS4 | # generated using pymatgen
data_U2PdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47205496
_cell_length_b 7.77595762
_cell_length_c 6.72269355
_cell_angle_alpha 71.08922683
_cell_angle_beta 60.26114841
_cell_angle_gamma 48.64962476
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2PdS4
_chemical_formula_sum 'U4 Pd2 S8'
_cell_volume 288.67131467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.41972700 0.52731800 0.18318700 1
U U1 1 0.86976800 0.18318700 0.52731800 1
U U2 1 0.06681300 0.38023200 0.83027300 1
U U3 1 0.72268200 0.83027300 0.38023200 1
Pd Pd4 1 0.25045100 0.24954900 0.24954900 1
Pd Pd5 1 0.00045100 0.99954900 0.99954900 1
S S6 1 0.69839700 0.55562200 0.24150100 1
S S7 1 0.50448000 0.24150100 0.55562200 1
S S8 1 0.00849900 0.74552000 0.55160300 1
S S9 1 0.69437800 0.55160300 0.74552000 1
S S10 1 0.13672700 0.58799600 0.02242600 1
S S11 1 0.25285100 0.02242600 0.58799600 1
S S12 1 0.66200400 0.11327300 0.99714900 1
S S13 1 0.22757400 0.99714900 0.11327300 1
| # generated using pymatgen
data_U2PdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23218200
_cell_length_b 10.63059800
_cell_length_c 13.19444001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2PdS4
_chemical_formula_sum 'U16 Pd8 S32'
_cell_volume 1154.68525963
_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
U U0 1 0.35525250 0.19854300 0.02647750 1.0
U U1 1 0.85525250 0.80145700 0.47352250 1.0
U U2 1 0.60525250 0.05145700 0.27647750 1.0
U U3 1 0.10525250 0.94854300 0.22352250 1.0
U U4 1 0.85525250 0.19854300 0.52647750 1.0
U U5 1 0.35525250 0.80145700 0.97352250 1.0
U U6 1 0.10525250 0.05145700 0.77647750 1.0
U U7 1 0.60525250 0.94854300 0.72352250 1.0
U U8 1 0.85525250 0.69854300 0.02647750 1.0
U U9 1 0.35525250 0.30145700 0.47352250 1.0
U U10 1 0.10525250 0.55145700 0.27647750 1.0
U U11 1 0.60525250 0.44854300 0.22352250 1.0
U U12 1 0.35525250 0.69854300 0.52647750 1.0
U U13 1 0.85525250 0.30145700 0.97352250 1.0
U U14 1 0.60525250 0.55145700 0.77647750 1.0
U U15 1 0.10525250 0.44854300 0.72352250 1.0
Pd Pd16 1 0.74954900 0.75000000 0.25000000 1.0
Pd Pd17 1 0.99954900 0.00000000 0.00000000 1.0
Pd Pd18 1 0.24954900 0.75000000 0.75000000 1.0
Pd Pd19 1 0.49954900 0.00000000 0.50000000 1.0
Pd Pd20 1 0.24954900 0.25000000 0.25000000 1.0
Pd Pd21 1 0.49954900 0.50000000 0.00000000 1.0
Pd Pd22 1 0.74954900 0.25000000 0.75000000 1.0
Pd Pd23 1 0.99954900 0.50000000 0.50000000 1.0
S S24 1 0.89856150 0.03005100 0.37299050 1.0
S S25 1 0.39856150 0.96994900 0.12700950 1.0
S S26 1 0.64856150 0.21994900 0.12299050 1.0
S S27 1 0.14856150 0.78005100 0.37700950 1.0
S S28 1 0.80521100 0.92042350 0.13763850 1.0
S S29 1 0.80521100 0.57957650 0.36236150 1.0
S S30 1 0.55521100 0.67042350 0.11236150 1.0
S S31 1 0.05521100 0.32957650 0.38763850 1.0
S S32 1 0.39856150 0.03005100 0.87299050 1.0
S S33 1 0.89856150 0.96994900 0.62700950 1.0
S S34 1 0.14856150 0.21994900 0.62299050 1.0
S S35 1 0.64856150 0.78005100 0.87700950 1.0
S S36 1 0.30521100 0.92042350 0.63763850 1.0
S S37 1 0.30521100 0.57957650 0.86236150 1.0
S S38 1 0.05521100 0.67042350 0.61236150 1.0
S S39 1 0.55521100 0.32957650 0.88763850 1.0
S S40 1 0.39856150 0.53005100 0.37299050 1.0
S S41 1 0.89856150 0.46994900 0.12700950 1.0
S S42 1 0.14856150 0.71994900 0.12299050 1.0
S S43 1 0.64856150 0.28005100 0.37700950 1.0
S S44 1 0.30521100 0.42042350 0.13763850 1.0
S S45 1 0.30521100 0.07957650 0.36236150 1.0
S S46 1 0.05521100 0.17042350 0.11236150 1.0
S S47 1 0.55521100 0.82957650 0.38763850 1.0
S S48 1 0.89856150 0.53005100 0.87299050 1.0
S S49 1 0.39856150 0.46994900 0.62700950 1.0
S S50 1 0.64856150 0.71994900 0.62299050 1.0
S S51 1 0.14856150 0.28005100 0.87700950 1.0
S S52 1 0.80521100 0.42042350 0.63763850 1.0
S S53 1 0.80521100 0.07957650 0.86236150 1.0
S S54 1 0.55521100 0.17042350 0.61236150 1.0
S S55 1 0.05521100 0.82957650 0.88763850 1.0
| [
[
0.6070995104124065,
4.767895375734698,
4.670016594413512
],
[
4.338148636006233,
2.759136206197781,
-2.513145363674433
],
[
-0.0036081615967930736,
0.9907293082227178,
2.9608311836146477
],
[
3.031342806055892,
3.6177056207826546,
1.3748334465796146
],... | [
[
6.359832383261441,
0,
-2.1787934003187814
],
[
-2.5248053793423573,
5.837193305854213,
-2.178793398591582
],
[
0,
0,
7.77595762
]
] | [
92,
92,
92,
92,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.542393 | 0 | 0 | 43 | 43 | [
"Pd",
"S",
"U"
] |
mp-989513 | mp-989513 | SrWN3 | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55367980
_cell_length_b 6.55367980
_cell_length_c 6.71311629
_cell_angle_alpha 76.70970783
_cell_angle_beta 76.70970783
_cell_angle_gamma 33.97996975
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrWN3
_chemical_formula_sum 'Sr2 W2 N6'
_cell_volume 156.42534306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61776000 0.61776000 0.66585000 1
Sr Sr1 1 0.38224000 0.38224000 0.33415000 1
W W2 1 0.84691000 0.84691000 0.86841000 1
W W3 1 0.15309000 0.15309000 0.13159000 1
N N4 1 0.84562000 0.84562000 0.60139000 1
N N5 1 0.00119000 0.00119000 0.10418000 1
N N6 1 0.99881000 0.99881000 0.89582000 1
N N7 1 0.68065000 0.68065000 0.02221000 1
N N8 1 0.31935000 0.31935000 0.97779000 1
N N9 1 0.15438000 0.15438000 0.39861000 1
| # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53529999
_cell_length_b 3.83003000
_cell_length_c 6.71311629
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.90872408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrWN3
_chemical_formula_sum 'Sr4 W4 N12'
_cell_volume 312.85068559
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61776000 0.00000000 0.33415000 1.0
Sr Sr1 1 0.88224000 0.50000000 0.66585000 1.0
Sr Sr2 1 0.11776000 0.50000000 0.33415000 1.0
Sr Sr3 1 0.38224000 0.00000000 0.66585000 1.0
W W4 1 0.84691000 0.00000000 0.13159000 1.0
W W5 1 0.65309000 0.50000000 0.86841000 1.0
W W6 1 0.34691000 0.50000000 0.13159000 1.0
W W7 1 0.15309000 0.00000000 0.86841000 1.0
N N8 1 0.84562000 0.00000000 0.39861000 1.0
N N9 1 0.50119000 0.50000000 0.89582000 1.0
N N10 1 0.99881000 0.00000000 0.10418000 1.0
N N11 1 0.68065000 0.00000000 0.97779000 1.0
N N12 1 0.81935000 0.50000000 0.02221000 1.0
N N13 1 0.65438000 0.50000000 0.60139000 1.0
N N14 1 0.34562000 0.50000000 0.39861000 1.0
N N15 1 0.00119000 0.00000000 0.89582000 1.0
N N16 1 0.49881000 0.50000000 0.10418000 1.0
N N17 1 0.18065000 0.50000000 0.97779000 1.0
N N18 1 0.31935000 0.00000000 0.02221000 1.0
N N19 1 0.15438000 0.00000000 0.60139000 1.0
| [
[
-2.6720294139445123e-16,
4.6510059760637406,
3.3181692871878443
],
[
1.915014998765396,
1.4328758469581049,
1.8883553398403896
],
[
-5.044013698661668e-16,
1.8627629365728273,
5.368449082030206
],
[
1.9150149987653957,
4.221118886449016,
-0.1619244550019... | [
[
3.8300299975307914,
0,
2.3452169885572146e-16
],
[
-1.915014998765396,
6.083881823021843,
-1.5065916629717653
],
[
0,
0,
6.71311629
]
] | [
38,
38,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.853898 | 1.3647 | 0.003443 | 12 | 12 | [
"Sr",
"W",
"N"
] |
mp-22750 | mp-22750 | P2Pb3O8 | # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56020937
_cell_length_b 7.56020937
_cell_length_c 7.56020885
_cell_angle_alpha 43.18360000
_cell_angle_beta 43.18360000
_cell_angle_gamma 43.18360568
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pb3O8
_chemical_formula_sum 'P2 Pb3 O8'
_cell_volume 183.49617182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.59666300 0.59666300 0.59666300 1
P P1 1 0.40333700 0.40333700 0.40333700 1
Pb Pb2 1 0.78663200 0.78663200 0.78663200 1
Pb Pb3 1 0.21336800 0.21336800 0.21336800 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.72374200 0.72374200 0.26548000 1
O O6 1 0.26548000 0.72374200 0.72374200 1
O O7 1 0.72374200 0.26548000 0.72374200 1
O O8 1 0.27625800 0.73452000 0.27625800 1
O O9 1 0.27625800 0.27625800 0.73452000 1
O O10 1 0.32789300 0.32789300 0.32789300 1
O O11 1 0.67210700 0.67210700 0.67210700 1
O O12 1 0.73452000 0.27625800 0.27625800 1
| # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56418555
_cell_length_b 5.56418555
_cell_length_c 20.53120528
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pb3O8
_chemical_formula_sum 'P6 Pb9 O24'
_cell_volume 550.48854443
_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
P P0 1 0.33333333 0.66666667 0.26332967 1.0
P P1 1 0.33333333 0.66666667 0.07000367 1.0
P P2 1 0.00000000 0.00000000 0.59666300 1.0
P P3 1 0.00000000 0.00000000 0.40333700 1.0
P P4 1 0.66666667 0.33333333 0.92999633 1.0
P P5 1 0.66666667 0.33333333 0.73667033 1.0
Pb Pb6 1 0.66666667 0.33333333 0.11996533 1.0
Pb Pb7 1 0.00000000 0.00000000 0.21336800 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.33333333 0.66666667 0.45329867 1.0
Pb Pb10 1 0.66666667 0.33333333 0.54670133 1.0
Pb Pb11 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb12 1 0.00000000 0.00000000 0.78663200 1.0
Pb Pb13 1 0.33333333 0.66666667 0.88003467 1.0
Pb Pb14 1 0.33333333 0.66666667 0.66666667 1.0
O O15 1 0.48608733 0.97217467 0.23765467 1.0
O O16 1 0.02782533 0.51391267 0.23765467 1.0
O O17 1 0.48608733 0.51391267 0.23765467 1.0
O O18 1 0.18057933 0.81942067 0.09567867 1.0
O O19 1 0.18057933 0.36115867 0.09567867 1.0
O O20 1 0.00000000 0.00000000 0.32789300 1.0
O O21 1 0.66666667 0.33333333 0.00544033 1.0
O O22 1 0.63884133 0.81942067 0.09567867 1.0
O O23 1 0.15275400 0.30550800 0.57098800 1.0
O O24 1 0.69449200 0.84724600 0.57098800 1.0
O O25 1 0.15275400 0.84724600 0.57098800 1.0
O O26 1 0.84724600 0.15275400 0.42901200 1.0
O O27 1 0.84724600 0.69449200 0.42901200 1.0
O O28 1 0.66666667 0.33333333 0.66122633 1.0
O O29 1 0.33333333 0.66666667 0.33877367 1.0
O O30 1 0.30550800 0.15275400 0.42901200 1.0
O O31 1 0.81942067 0.63884133 0.90432133 1.0
O O32 1 0.36115867 0.18057933 0.90432133 1.0
O O33 1 0.81942067 0.18057933 0.90432133 1.0
O O34 1 0.51391267 0.48608733 0.76234533 1.0
O O35 1 0.51391267 0.02782533 0.76234533 1.0
O O36 1 0.33333333 0.66666667 0.99455967 1.0
O O37 1 0.00000000 0.00000000 0.67210700 1.0
O O38 1 0.97217467 0.48608733 0.76234533 1.0
| [
[
4.388716300822453,
2.79909459276185,
4.031148254561708
],
[
2.9667193484845304,
1.8921542240105154,
7.624205147328318
],
[
5.786021055685651,
3.6902864392352797,
8.060691674862756
],
[
1.5694145936213322,
1.000962377537086,
3.5946617270272703
],
[
... | [
[
5.173741752409671,
0,
2.0475722759450132
],
[
2.1816938968973116,
4.691248816772365,
2.0475722759450132
],
[
0,
0,
7.56020885
]
] | [
15,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.299706 | 3.1976 | 0.035608 | 166 | 166 | [
"O",
"P",
"Pb"
] |
mp-1189705 | mp-1189705 | Ta9(CoS3)2 | # generated using pymatgen
data_Ta9(CoS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32788544
_cell_length_b 10.32788544
_cell_length_c 3.32770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(CoS3)2
_chemical_formula_sum 'Ta9 Co2 S6'
_cell_volume 307.39559390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54174900 0.54174900 0.00000000 1
Ta Ta1 1 0.45825100 0.00000000 0.00000000 1
Ta Ta2 1 0.00000000 0.45825100 0.00000000 1
Ta Ta3 1 0.79832200 0.53709300 0.50000000 1
Ta Ta4 1 0.46290700 0.26122800 0.50000000 1
Ta Ta5 1 0.73877200 0.20167800 0.50000000 1
Ta Ta6 1 0.53709300 0.79832200 0.50000000 1
Ta Ta7 1 0.26122800 0.46290700 0.50000000 1
Ta Ta8 1 0.20167800 0.73877200 0.50000000 1
Co Co9 1 0.66666700 0.33333300 0.00000000 1
Co Co10 1 0.33333300 0.66666700 0.00000000 1
S S11 1 0.72349900 0.72349900 0.50000000 1
S S12 1 0.27650100 0.00000000 0.50000000 1
S S13 1 0.00000000 0.27650100 0.50000000 1
S S14 1 0.29546500 0.29546500 0.00000000 1
S S15 1 0.70453500 0.00000000 0.00000000 1
S S16 1 0.00000000 0.70453500 0.00000000 1
| # generated using pymatgen
data_Ta9(CoS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32788544
_cell_length_b 10.32788544
_cell_length_c 3.32770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(CoS3)2
_chemical_formula_sum 'Ta9 Co2 S6'
_cell_volume 307.39558268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54174900 0.54174900 0.00000000 1.0
Ta Ta1 1 0.45825100 0.00000000 0.00000000 1.0
Ta Ta2 1 0.00000000 0.45825100 0.00000000 1.0
Ta Ta3 1 0.79832200 0.53709300 0.50000000 1.0
Ta Ta4 1 0.46290700 0.26122900 0.50000000 1.0
Ta Ta5 1 0.73877100 0.20167800 0.50000000 1.0
Ta Ta6 1 0.53709300 0.79832200 0.50000000 1.0
Ta Ta7 1 0.26122900 0.46290700 0.50000000 1.0
Ta Ta8 1 0.20167800 0.73877100 0.50000000 1.0
Co Co9 1 0.66666667 0.33333333 0.00000000 1.0
Co Co10 1 0.33333333 0.66666667 0.00000000 1.0
S S11 1 0.72349900 0.72349900 0.50000000 1.0
S S12 1 0.27650100 0.00000000 0.50000000 1.0
S S13 1 0.00000000 0.27650100 0.50000000 1.0
S S14 1 0.29546500 0.29546500 0.00000000 1.0
S S15 1 0.70453500 0.00000000 0.00000000 1.0
S S16 1 0.00000000 0.70453500 0.00000000 1.0
| [
[
1.5692130999737784e-15,
4.0986938550001435,
7.961503269234825
],
[
3.327700000000002,
4.845517625171517,
2.7975605027015407
],
[
3.3277,
6.767067414617112e-16,
4.73276383076544
],
[
1.6638500000000007,
1.8038506828980596,
6.588488502115297
],
[
1... | [
[
3.3277,
0,
2.0376285767613236e-16
],
[
3.4243528109568303e-15,
8.944211480171662,
-5.163943277298197
],
[
0,
0,
10.327885440000001
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.925721 | 0 | 0.005008 | 189 | 189 | [
"Co",
"S",
"Ta"
] |
mp-989625 | mp-989625 | SrWN3 | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69437000
_cell_length_b 6.40311973
_cell_length_c 6.72436983
_cell_angle_alpha 110.44459150
_cell_angle_beta 96.78058959
_cell_angle_gamma 90.93453665
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrWN3
_chemical_formula_sum 'Sr2 W2 N6'
_cell_volume 147.72274258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03398000 0.91717000 0.36069000 1
Sr Sr1 1 0.96332000 0.38669000 0.89245000 1
W W2 1 0.52275000 0.41713000 0.36586000 1
W W3 1 0.44302000 0.89533000 0.87148000 1
N N4 1 0.03686000 0.48743000 0.31334000 1
N N5 1 0.61784000 0.75730000 0.57331000 1
N N6 1 0.48269000 0.72108000 0.03286000 1
N N7 1 0.91692000 0.87329000 0.73624000 1
N N8 1 0.54177000 0.24516000 0.52835000 1
N N9 1 0.48925000 0.19454000 0.05572000 1
| # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69437000
_cell_length_b 6.40311973
_cell_length_c 6.72436983
_cell_angle_alpha 110.44459150
_cell_angle_beta 96.78058959
_cell_angle_gamma 90.93453665
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrWN3
_chemical_formula_sum 'Sr2 W2 N6'
_cell_volume 147.72274268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03398000 0.91717000 0.36069000 1.0
Sr Sr1 1 0.96332000 0.38669000 0.89245000 1.0
W W2 1 0.52275000 0.41713000 0.36586000 1.0
W W3 1 0.44302000 0.89533000 0.87148000 1.0
N N4 1 0.03686000 0.48743000 0.31334000 1.0
N N5 1 0.61784000 0.75730000 0.57331000 1.0
N N6 1 0.48269000 0.72108000 0.03286000 1.0
N N7 1 0.91692000 0.87329000 0.73624000 1.0
N N8 1 0.54177000 0.24516000 0.52835000 1.0
N N9 1 0.48925000 0.19454000 0.05572000 1.0
| [
[
-0.21570769330156034,
5.492291025448109,
0.35923182519277075
],
[
3.3904665485542735,
2.3156165341545507,
4.716099769348679
],
[
1.762925933704984,
2.4979004496932626,
1.299201339088242
],
[
1.2929726878426333,
5.361506507860544,
3.664403213549822
],
... | [
[
3.6685299636130955,
0,
-0.4361852851402751
],
[
-0.37110278515993034,
5.9883020873427055,
-2.2366186778905357
],
[
0,
0,
6.72436983
]
] | [
38,
38,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.857341 | 1.0807 | 0 | 1 | 1 | [
"N",
"Sr",
"W"
] |
mp-5223 | mp-5223 | GdAlO3 | # generated using pymatgen
data_GdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28457100
_cell_length_b 5.37112600
_cell_length_c 7.51058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlO3
_chemical_formula_sum 'Gd4 Al4 O12'
_cell_volume 213.18117089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01007100 0.95642700 0.75000000 1
Gd Gd1 1 0.51007100 0.54357300 0.25000000 1
Gd Gd2 1 0.48992900 0.45642700 0.75000000 1
Gd Gd3 1 0.98992900 0.04357300 0.25000000 1
Al Al4 1 0.50000000 0.00000000 0.50000000 1
Al Al5 1 0.00000000 0.50000000 0.50000000 1
Al Al6 1 0.00000000 0.50000000 0.00000000 1
Al Al7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71290300 0.28759200 0.45898600 1
O O9 1 0.21290300 0.21240800 0.54101400 1
O O10 1 0.78709700 0.78759200 0.04101400 1
O O11 1 0.28709700 0.71240800 0.95898600 1
O O12 1 0.28709700 0.71240800 0.54101400 1
O O13 1 0.78709700 0.78759200 0.45898600 1
O O14 1 0.21290300 0.21240800 0.95898600 1
O O15 1 0.71290300 0.28759200 0.04101400 1
O O16 1 0.07718100 0.48259400 0.25000000 1
O O17 1 0.57718100 0.01740600 0.75000000 1
O O18 1 0.42281900 0.98259400 0.25000000 1
O O19 1 0.92281900 0.51740600 0.75000000 1
| # generated using pymatgen
data_GdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28457100
_cell_length_b 5.37112600
_cell_length_c 7.51058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlO3
_chemical_formula_sum 'Gd4 Al4 O12'
_cell_volume 213.18117089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01007100 0.95642700 0.75000000 1.0
Gd Gd1 1 0.51007100 0.54357300 0.25000000 1.0
Gd Gd2 1 0.48992900 0.45642700 0.75000000 1.0
Gd Gd3 1 0.98992900 0.04357300 0.25000000 1.0
Al Al4 1 0.50000000 0.00000000 0.50000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.00000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.71290300 0.28759200 0.45898600 1.0
O O9 1 0.21290300 0.21240800 0.54101400 1.0
O O10 1 0.78709700 0.78759200 0.04101400 1.0
O O11 1 0.28709700 0.71240800 0.95898600 1.0
O O12 1 0.28709700 0.71240800 0.54101400 1.0
O O13 1 0.78709700 0.78759200 0.45898600 1.0
O O14 1 0.21290300 0.21240800 0.95898600 1.0
O O15 1 0.71290300 0.28759200 0.04101400 1.0
O O16 1 0.07718100 0.48259400 0.25000000 1.0
O O17 1 0.57718100 0.01740600 0.75000000 1.0
O O18 1 0.42281900 0.98259400 0.25000000 1.0
O O19 1 0.92281900 0.51740600 0.75000000 1.0
| [
[
0.053220914540999684,
5.137089926802,
5.63293875
],
[
2.695506414541,
2.919599073198,
1.8776462500000004
],
[
2.589064585459,
2.4515269268020004,
5.63293875
],
[
5.231350085459,
0.23403607319800002,
1.8776462500000004
],
[
2.6422855,
0,
3... | [
[
5.284571,
0,
3.2358664800084637e-16
],
[
-3.2888661318585635e-16,
5.371126,
3.2888661318585635e-16
],
[
0,
0,
7.510585
]
] | [
64,
64,
64,
64,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.69045 | 3.2481 | 0.012029 | 62 | 62 | [
"Gd",
"Al",
"O"
] |
mp-754977 | mp-754977 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97574272
_cell_length_b 2.97574272
_cell_length_c 10.07951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001604
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li2 Fe2 O4'
_cell_volume 77.29666234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.23995300 1
Li Li1 1 0.66666700 0.33333300 0.73995300 1
Fe Fe2 1 0.33333300 0.66666700 0.49981000 1
Fe Fe3 1 0.66666700 0.33333300 0.99981000 1
O O4 1 0.33333300 0.66666700 0.88749300 1
O O5 1 0.00000000 0.00000000 0.11386000 1
O O6 1 0.00000000 0.00000000 0.61386000 1
O O7 1 0.66666700 0.33333300 0.38749300 1
| # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97574272
_cell_length_b 2.97574272
_cell_length_c 10.07951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li2 Fe2 O4'
_cell_volume 77.29667476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.23995300 1.0
Li Li1 1 0.66666667 0.33333333 0.73995300 1.0
Fe Fe2 1 0.33333333 0.66666667 0.49981000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.99981000 1.0
O O4 1 0.33333333 0.66666667 0.88749300 1.0
O O5 1 0.00000000 0.00000000 0.11386000 1.0
O O6 1 0.00000000 0.00000000 0.61386000 1.0
O O7 1 0.66666667 0.33333333 0.38749300 1.0
| [
[
1.487870999273735,
0.8590229996373254,
7.660901336970001
],
[
8.977263914663176e-19,
1.718045999274651,
2.621146336970002
],
[
1.487870999273735,
0.8590229996373254,
5.0416701069000025
],
[
8.977263914663176e-19,
1.718045999274651,
0.0019151069000017584
... | [
[
2.97574199854747,
0,
8.429591021067714e-16
],
[
-1.487870999273735,
2.5770689989119764,
1.822116898567019e-16
],
[
0,
0,
10.07951
]
] | [
3,
3,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.906173 | 1.7778 | 0.038767 | 186 | 186 | [
"Fe",
"Li",
"O"
] |
mp-1217916 | mp-1217916 | TaTiGaO6 | # generated using pymatgen
data_TaTiGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67834600
_cell_length_b 4.67834600
_cell_length_c 9.08080300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiGaO6
_chemical_formula_sum 'Ta2 Ti2 Ga2 O12'
_cell_volume 198.75082056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83343800 1
Ta Ta1 1 0.00000000 0.00000000 0.33343800 1
Ti Ti2 1 0.50000000 0.50000000 0.49936700 1
Ti Ti3 1 0.00000000 0.00000000 0.99936700 1
Ga Ga4 1 0.50000000 0.50000000 0.16734200 1
Ga Ga5 1 0.00000000 0.00000000 0.66734200 1
O O6 1 0.19481600 0.80518400 0.16577700 1
O O7 1 0.19931200 0.80068800 0.49899600 1
O O8 1 0.19540200 0.80459800 0.83515300 1
O O9 1 0.80518400 0.19481600 0.16577700 1
O O10 1 0.80068800 0.19931200 0.49899600 1
O O11 1 0.80459800 0.19540200 0.83515300 1
O O12 1 0.30068800 0.30068800 0.99899600 1
O O13 1 0.30459800 0.30459800 0.33515300 1
O O14 1 0.30518400 0.30518400 0.66577700 1
O O15 1 0.69931200 0.69931200 0.99899600 1
O O16 1 0.69540200 0.69540200 0.33515300 1
O O17 1 0.69481600 0.69481600 0.66577700 1
| # generated using pymatgen
data_TaTiGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67834600
_cell_length_b 4.67834600
_cell_length_c 9.08080300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiGaO6
_chemical_formula_sum 'Ta2 Ti2 Ga2 O12'
_cell_volume 198.75082056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83343800 1.0
Ta Ta1 1 0.00000000 0.00000000 0.33343800 1.0
Ti Ti2 1 0.50000000 0.50000000 0.49936700 1.0
Ti Ti3 1 0.00000000 0.00000000 0.99936700 1.0
Ga Ga4 1 0.50000000 0.50000000 0.16734200 1.0
Ga Ga5 1 0.00000000 0.00000000 0.66734200 1.0
O O6 1 0.19481600 0.80518400 0.16577700 1.0
O O7 1 0.19931200 0.80068800 0.49899600 1.0
O O8 1 0.19540200 0.80459800 0.83515300 1.0
O O9 1 0.80518400 0.19481600 0.16577700 1.0
O O10 1 0.80068800 0.19931200 0.49899600 1.0
O O11 1 0.80459800 0.19540200 0.83515300 1.0
O O12 1 0.30068800 0.30068800 0.99899600 1.0
O O13 1 0.30459800 0.30459800 0.33515300 1.0
O O14 1 0.30518400 0.30518400 0.66577700 1.0
O O15 1 0.69931200 0.69931200 0.99899600 1.0
O O16 1 0.69540200 0.69540200 0.33515300 1.0
O O17 1 0.69481600 0.69481600 0.66577700 1.0
| [
[
2.339173,
2.339173,
7.568286290714
],
[
0,
0,
3.027884790714
],
[
2.339173,
2.339173,
4.534653351701
],
[
0,
0,
9.075054851701
],
[
2.339173,
2.339173,
1.519599735626
],
[
0,
0,
6.060001235625999
],
[
0.91141665433... | [
[
4.678346,
0,
2.8646607271019117e-16
],
[
-2.8646607271019117e-16,
4.678346,
2.8646607271019117e-16
],
[
0,
0,
9.080803
]
] | [
73,
73,
22,
22,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059575 | 1.7425 | 0.035079 | 102 | 102 | [
"Ga",
"O",
"Ta",
"Ti"
] |
mp-1238793 | mp-1238793 | Cs2HfBr6 | # generated using pymatgen
data_Cs2HfBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88000080
_cell_length_b 7.88000080
_cell_length_c 7.88000080
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HfBr6
_chemical_formula_sum 'Cs2 Hf1 Br6'
_cell_volume 345.99019106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.76431700 0.23568300 0.76431700 1
Br Br4 1 0.23568300 0.23568300 0.76431700 1
Br Br5 1 0.76431700 0.76431700 0.23568300 1
Br Br6 1 0.23568300 0.76431700 0.23568300 1
Br Br7 1 0.23568300 0.76431700 0.76431700 1
Br Br8 1 0.76431700 0.23568300 0.23568300 1
| # generated using pymatgen
data_Cs2HfBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14400400
_cell_length_b 11.14400400
_cell_length_c 11.14400400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HfBr6
_chemical_formula_sum 'Cs8 Hf4 Br24'
_cell_volume 1383.96076532
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.00000000 0.50000000 0.26431700 1.0
Br Br13 1 0.73568300 0.50000000 0.00000000 1.0
Br Br14 1 0.76431700 0.00000000 0.00000000 1.0
Br Br15 1 0.00000000 0.50000000 0.73568300 1.0
Br Br16 1 0.00000000 0.76431700 0.00000000 1.0
Br Br17 1 0.00000000 0.23568300 0.00000000 1.0
Br Br18 1 0.00000000 0.00000000 0.76431700 1.0
Br Br19 1 0.73568300 0.00000000 0.50000000 1.0
Br Br20 1 0.76431700 0.50000000 0.50000000 1.0
Br Br21 1 0.00000000 0.00000000 0.23568300 1.0
Br Br22 1 0.00000000 0.26431700 0.50000000 1.0
Br Br23 1 0.00000000 0.73568300 0.50000000 1.0
Br Br24 1 0.50000000 0.50000000 0.76431700 1.0
Br Br25 1 0.23568300 0.50000000 0.50000000 1.0
Br Br26 1 0.26431700 0.00000000 0.50000000 1.0
Br Br27 1 0.50000000 0.50000000 0.23568300 1.0
Br Br28 1 0.50000000 0.76431700 0.50000000 1.0
Br Br29 1 0.50000000 0.23568300 0.50000000 1.0
Br Br30 1 0.50000000 0.00000000 0.26431700 1.0
Br Br31 1 0.23568300 0.00000000 0.00000000 1.0
Br Br32 1 0.26431700 0.50000000 0.00000000 1.0
Br Br33 1 0.50000000 0.00000000 0.73568300 1.0
Br Br34 1 0.50000000 0.26431700 0.00000000 1.0
Br Br35 1 0.50000000 0.73568300 0.00000000 1.0
| [
[
6.8242808746416985,
4.825495283180808,
11.8200012
],
[
2.2747602915472327,
1.608498427726935,
3.9400003999999997
],
[
0,
0,
0
],
[
5.752036215056246,
1.5163829397678679,
5.797182628546401
],
[
2.1444893191709062,
1.5163829397678685,
7.880... | [
[
6.824280874641699,
0,
3.940000400000001
],
[
2.274760291547233,
6.433993710907745,
3.9400004000000006
],
[
0,
0,
7.8800007999999995
]
] | [
55,
55,
72,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.049112 | 3.3337 | 0 | 225 | 225 | [
"Br",
"Cs",
"Hf"
] |
mvc-12168 | mvc-12168 | Ca2MnWO6 | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62731400
_cell_length_b 5.63497870
_cell_length_c 5.70403964
_cell_angle_alpha 60.62993379
_cell_angle_beta 60.56437263
_cell_angle_gamma 60.04563031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnWO6
_chemical_formula_sum 'Ca2 Mn1 W1 O6'
_cell_volume 129.08458555
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72482500 0.74408800 0.81106600 1
Ca Ca1 1 0.22504500 0.24086100 0.30408400 1
Mn Mn2 1 0.49486400 0.51269900 0.50013500 1
W W3 1 0.00291100 0.01837800 0.97945200 1
O O4 1 0.67492800 0.26148100 0.19973500 1
O O5 1 0.33973200 0.81373600 0.71072700 1
O O6 1 0.86379700 0.69333300 0.18816800 1
O O7 1 0.25037000 0.86970400 0.19958300 1
O O8 1 0.79335700 0.16121700 0.71280900 1
O O9 1 0.14109300 0.35336900 0.73042200 1
| # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62731400
_cell_length_b 5.63497870
_cell_length_c 5.70403964
_cell_angle_alpha 60.62993379
_cell_angle_beta 60.56437263
_cell_angle_gamma 60.04563031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnWO6
_chemical_formula_sum 'Ca2 Mn1 W1 O6'
_cell_volume 129.08458559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72482500 0.74408800 0.81106600 1.0
Ca Ca1 1 0.22504500 0.24086100 0.30408400 1.0
Mn Mn2 1 0.49486400 0.51269900 0.50013500 1.0
W W3 1 0.00291100 0.01837800 0.97945200 1.0
O O4 1 0.67492800 0.26148100 0.19973500 1.0
O O5 1 0.33973200 0.81373600 0.71072700 1.0
O O6 1 0.86379700 0.69333300 0.18816800 1.0
O O7 1 0.25037000 0.86970400 0.19958300 1.0
O O8 1 0.79335700 0.16121700 0.71280900 1.0
O O9 1 0.14109300 0.35336900 0.73042200 1.0
| [
[
4.795752560653335,
3.435915908815693,
8.687280316025381
],
[
1.5054300662644282,
1.112204660891261,
3.0225326819118576
],
[
3.2820588390700522,
2.367449348106537,
5.638274244335492
],
[
0.044978673562183116,
0.08486262723255153,
5.6456741272014055
],
... | [
[
4.900874983852459,
0,
2.765517536962144
],
[
1.6711408468924047,
4.617620373955356,
2.763667002613341
],
[
0,
0,
5.70403964
]
] | [
20,
20,
25,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.755359 | 2.5804 | 0.022185 | 1 | 1 | [
"Ca",
"Mn",
"O",
"W"
] |
mp-765385 | mp-765385 | LiV(CO3)2 | # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42650220
_cell_length_b 4.76125300
_cell_length_c 6.20540092
_cell_angle_alpha 89.99990203
_cell_angle_beta 107.63724864
_cell_angle_gamma 89.99988695
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(CO3)2
_chemical_formula_sum 'Li2 V2 C4 O12'
_cell_volume 209.10553846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06982100 0.02792500 0.18159000 1
Li Li1 1 0.93017200 0.52792500 0.81839900 1
V V2 1 0.38351200 0.50536800 0.76121600 1
V V3 1 0.61649400 0.00536400 0.23879400 1
C C4 1 0.13704000 0.02412100 0.75960500 1
C C5 1 0.38479300 0.45937200 0.24765100 1
C C6 1 0.61520800 0.95937300 0.75234700 1
C C7 1 0.86295900 0.52412000 0.24039400 1
O O8 1 0.02953300 0.91767700 0.86200400 1
O O9 1 0.14486100 0.30486000 0.74313000 1
O O10 1 0.23874100 0.88002100 0.66542000 1
O O11 1 0.36295500 0.55267100 0.42814800 1
O O12 1 0.36383100 0.19409600 0.19491600 1
O O13 1 0.57266900 0.13388900 0.89541500 1
O O14 1 0.42732800 0.63388600 0.10459400 1
O O15 1 0.63617200 0.69409100 0.80508200 1
O O16 1 0.63704600 0.05267800 0.57184800 1
O O17 1 0.76126000 0.38002500 0.33458700 1
O O18 1 0.85514100 0.80485700 0.25687100 1
O O19 1 0.97046300 0.41767600 0.13798800 1
| # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20540092
_cell_length_b 4.76125300
_cell_length_c 7.42650220
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.63724864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(CO3)2
_chemical_formula_sum 'Li2 V2 C4 O12'
_cell_volume 209.10553868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31840450 0.02792500 0.43017550 1.0
Li Li1 1 0.68159550 0.52792500 0.56982450 1.0
V V2 1 0.73877850 0.50536800 0.11648450 1.0
V V3 1 0.26122150 0.00536800 0.88351550 1.0
C C4 1 0.74038950 0.02412100 0.36295650 1.0
C C5 1 0.25234350 0.45937200 0.11520350 1.0
C C6 1 0.74765650 0.95937200 0.88479650 1.0
C C7 1 0.25961050 0.52412100 0.63704350 1.0
O O8 1 0.63799050 0.91767700 0.47046350 1.0
O O9 1 0.75686450 0.30486000 0.35513550 1.0
O O10 1 0.83457450 0.88002100 0.26125550 1.0
O O11 1 0.07184650 0.55267100 0.13704150 1.0
O O12 1 0.30507850 0.19409600 0.13616550 1.0
O O13 1 0.60457950 0.13388900 0.92732750 1.0
O O14 1 0.39542050 0.63388900 0.07267250 1.0
O O15 1 0.69492150 0.69409600 0.86383450 1.0
O O16 1 0.92815350 0.05267100 0.86295850 1.0
O O17 1 0.16542550 0.38002100 0.73874450 1.0
O O18 1 0.24313550 0.80486000 0.64486450 1.0
O O19 1 0.36200950 0.41767700 0.52953650 1.0
| [
[
0.13296059045990155,
1.0738704492278623,
0.17710575425556427
],
[
2.5135962097928632,
4.8397736757400365,
5.3691989988884465
],
[
2.4061958069906164,
4.501610043942048,
1.416940933497671
],
[
0.025542780709295314,
1.4121582689185428,
4.129420456719592
... | [
[
4.761252999990733,
0,
0.000009394403150138668
],
[
0.00001432036544063848,
5.913709175768833,
-1.8801713651045964
],
[
0,
0,
7.4265022
]
] | [
3,
3,
23,
23,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.077173 | 1.8898 | 0.06473 | 4 | 4 | [
"C",
"Li",
"O",
"V"
] |
mp-1186548 | mp-1186548 | PmBi3 | # generated using pymatgen
data_PmBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83351647
_cell_length_b 6.83351647
_cell_length_c 6.20988600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000458
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmBi3
_chemical_formula_sum 'Pm2 Bi6'
_cell_volume 251.13239046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.33333300 0.66666700 0.75000000 1
Pm Pm1 1 0.66666700 0.33333300 0.25000000 1
Bi Bi2 1 0.17299100 0.34598200 0.25000000 1
Bi Bi3 1 0.65401800 0.82700900 0.25000000 1
Bi Bi4 1 0.17299100 0.82700900 0.25000000 1
Bi Bi5 1 0.82700900 0.65401800 0.75000000 1
Bi Bi6 1 0.34598200 0.17299100 0.75000000 1
Bi Bi7 1 0.82700900 0.17299100 0.75000000 1
| # generated using pymatgen
data_PmBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83351647
_cell_length_b 6.83351647
_cell_length_c 6.20988600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmBi3
_chemical_formula_sum 'Pm2 Bi6'
_cell_volume 251.13240180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.33333333 0.66666667 0.75000000 1.0
Pm Pm1 1 0.66666667 0.33333333 0.25000000 1.0
Bi Bi2 1 0.17299100 0.34598200 0.25000000 1.0
Bi Bi3 1 0.65401800 0.82700900 0.25000000 1.0
Bi Bi4 1 0.17299100 0.82700900 0.25000000 1.0
Bi Bi5 1 0.82700900 0.65401800 0.75000000 1.0
Bi Bi6 1 0.34598200 0.17299100 0.75000000 1.0
Bi Bi7 1 0.82700900 0.17299100 0.75000000 1.0
| [
[
1.5524715000000016,
3.9453323913847234,
3.153744138000853e-7
],
[
4.657414500000001,
1.9726661956923623,
3.416758392687207
],
[
4.657414500000002,
4.894238093500032,
-1.6435525722811268
],
[
4.657414500000001,
2.047520987154104,
1.6367080628440817e-7
]... | [
[
6.209886,
0,
3.80245850648498e-16
],
[
2.2657464150777237e-15,
5.917998587077085,
-3.4167577619383795
],
[
0,
0,
6.83351647
]
] | [
61,
61,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.412044 | 0 | 0.010205 | 194 | 194 | [
"Bi",
"Pm"
] |
mp-1078089 | mp-1078089 | Pd3(PbSe)2 | # generated using pymatgen
data_Pd3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05478056
_cell_length_b 6.05478056
_cell_length_c 6.05478024
_cell_angle_alpha 60.22268181
_cell_angle_beta 60.22268181
_cell_angle_gamma 60.22267636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd3(PbSe)2
_chemical_formula_sum 'Pd3 Pb2 Se2'
_cell_volume 157.74813379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
Pb Pb4 1 0.50000000 0.50000000 0.50000000 1
Se Se5 1 0.78502400 0.78502400 0.78502400 1
Se Se6 1 0.21497600 0.21497600 0.21497600 1
| # generated using pymatgen
data_Pd3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07514817
_cell_length_b 6.07514817
_cell_length_c 14.80611424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd3(PbSe)2
_chemical_formula_sum 'Pd9 Pb6 Se6'
_cell_volume 473.24439350
_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
Pd Pd0 1 0.16666667 0.33333333 0.33333333 1.0
Pd Pd1 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.83333333 0.66666667 0.66666667 1.0
Pd Pd4 1 0.66666667 0.83333333 0.33333333 1.0
Pd Pd5 1 0.16666667 0.83333333 0.33333333 1.0
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.33333333 0.16666667 0.66666667 1.0
Pd Pd8 1 0.83333333 0.16666667 0.66666667 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb10 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb11 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb12 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb13 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb14 1 0.66666667 0.33333333 0.83333333 1.0
Se Se15 1 0.33333333 0.66666667 0.45169067 1.0
Se Se16 1 0.33333333 0.66666667 0.88164267 1.0
Se Se17 1 0.00000000 0.00000000 0.78502400 1.0
Se Se18 1 0.00000000 0.00000000 0.21497600 1.0
Se Se19 1 0.66666667 0.33333333 0.11835733 1.0
Se Se20 1 0.66666667 0.33333333 0.54830933 1.0
| [
[
3.4996030368427724,
2.4787724966740723,
3.006988078223047
],
[
2.6276600963204118,
2.1635321918865154e-18,
4.530884159111523
],
[
0.8719429405223607,
2.4787724966740723,
4.530884159111523
],
[
0,
0,
0
],
[
3.4996030368427724,
2.47877249667407... | [
[
5.2553201926408235,
0,
3.006988078223047
],
[
1.7438858810447213,
4.957544993348145,
3.006988078223047
],
[
0,
0,
6.05478024
]
] | [
46,
46,
46,
82,
82,
34,
34
] | [
1,
1,
1
] | -0.544043 | 0 | 0 | 166 | 166 | [
"Pb",
"Pd",
"Se"
] |
mp-1113319 | mp-1113319 | Rb2HgAsCl6 | # generated using pymatgen
data_Rb2HgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58579064
_cell_length_b 7.58579064
_cell_length_c 7.58579064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgAsCl6
_chemical_formula_sum 'Rb2 Hg1 As1 Cl6'
_cell_volume 308.66512227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76580500 0.23419500 0.23419500 1
Cl Cl5 1 0.23419500 0.23419500 0.76580500 1
Cl Cl6 1 0.23419500 0.76580500 0.76580500 1
Cl Cl7 1 0.23419500 0.76580500 0.23419500 1
Cl Cl8 1 0.76580500 0.23419500 0.76580500 1
Cl Cl9 1 0.76580500 0.76580500 0.23419500 1
| # generated using pymatgen
data_Rb2HgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72792800
_cell_length_b 10.72792800
_cell_length_c 10.72792800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgAsCl6
_chemical_formula_sum 'Rb8 Hg4 As4 Cl24'
_cell_volume 1234.66049061
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23419500 0.00000000 1.0
Cl Cl17 1 0.73419500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76580500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73419500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26580500 1.0
Cl Cl21 1 0.76580500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73419500 0.50000000 1.0
Cl Cl23 1 0.73419500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26580500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23419500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76580500 1.0
Cl Cl27 1 0.76580500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23419500 0.50000000 1.0
Cl Cl29 1 0.23419500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76580500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23419500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76580500 1.0
Cl Cl33 1 0.26580500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73419500 0.00000000 1.0
Cl Cl35 1 0.23419500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26580500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73419500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26580500 1.0
Cl Cl39 1 0.26580500 0.50000000 0.00000000 1.0
| [
[
2.189829134010072,
1.5484430302983871,
3.79289532
],
[
6.569487402030214,
4.645329090895159,
11.378685959999999
],
[
4.379658268020143,
3.096886060596773,
7.585790639999997
],
[
0,
0,
0
],
[
3.215523202089048,
4.743221659270624,
5.5694495... | [
[
6.569487402030216,
0,
3.792895319999999
],
[
2.18982913401007,
6.193772121193546,
3.7928953200000004
],
[
0,
0,
7.585790639999999
]
] | [
37,
37,
80,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.487384 | 0 | 0.05164 | 225 | 225 | [
"As",
"Cl",
"Hg",
"Rb"
] |
mp-1296751 | mp-1296751 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07094608
_cell_length_b 7.84522924
_cell_length_c 5.29414691
_cell_angle_alpha 93.98925013
_cell_angle_beta 112.61183478
_cell_angle_gamma 105.03734800
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 147.99610782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62797400 0.87351900 0.38251200 1
Li Li1 1 0.12912100 0.36935400 0.88884400 1
Li Li2 1 0.24535400 0.75558200 0.73502800 1
Li Li3 1 0.75370800 0.24501100 0.26232000 1
V V4 1 0.50114400 0.49890200 0.50323100 1
V V5 1 0.99935400 0.99976500 0.99910200 1
Cr Cr6 1 0.37257400 0.12609200 0.61950400 1
Cr Cr7 1 0.87543800 0.62659000 0.12446700 1
O O8 1 0.25336100 0.23577500 0.27070500 1
O O9 1 0.76593300 0.74496800 0.78658700 1
O O10 1 0.48884100 0.01316100 0.96445800 1
O O11 1 0.98827800 0.50945100 0.46694400 1
O O12 1 0.11824800 0.88109800 0.35557600 1
O O13 1 0.61455700 0.38675800 0.84226500 1
O O14 1 0.88139400 0.11965500 0.64322500 1
O O15 1 0.38472100 0.61432000 0.15523100 1
| # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77438035
_cell_length_b 4.07094608
_cell_length_c 8.19902118
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.87004172
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li8 V4 Cr4 O16'
_cell_volume 295.99221552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74558100 0.50000000 0.87351900 1.0
Li Li1 1 0.24033250 0.00000000 0.36935400 1.0
Li Li2 1 0.51035450 0.00000000 0.75558200 1.0
Li Li3 1 0.49142300 0.00000000 0.24501100 1.0
Li Li4 1 0.24558100 0.00000000 0.87351900 1.0
Li Li5 1 0.74033250 0.50000000 0.36935400 1.0
Li Li6 1 0.01035450 0.50000000 0.75558200 1.0
Li Li7 1 0.99142300 0.50000000 0.24501100 1.0
V V8 1 0.49791300 0.50000000 0.49890200 1.0
V V9 1 0.50040900 0.50000000 0.99976500 1.0
V V10 1 0.99791300 0.00000000 0.49890200 1.0
V V11 1 0.00040900 0.00000000 0.99976500 1.0
Cr Cr12 1 0.25337150 0.50000000 0.12609200 1.0
Cr Cr13 1 0.75113900 0.00000000 0.62659000 1.0
Cr Cr14 1 0.75337150 0.00000000 0.12609200 1.0
Cr Cr15 1 0.25113900 0.50000000 0.62659000 1.0
O O16 1 0.48261250 0.50000000 0.23577500 1.0
O O17 1 0.47926800 0.50000000 0.74496800 1.0
O O18 1 0.02442900 0.50000000 0.01316100 1.0
O O19 1 0.52133100 0.00000000 0.50945100 1.0
O O20 1 0.76283850 0.00000000 0.88109800 1.0
O O21 1 0.27232400 0.50000000 0.38675800 1.0
O O22 1 0.23829250 0.00000000 0.11965500 1.0
O O23 1 0.72962200 0.50000000 0.61432000 1.0
O O24 1 0.98261250 0.00000000 0.23577500 1.0
O O25 1 0.97926800 0.00000000 0.74496800 1.0
O O26 1 0.52442900 0.00000000 0.01316100 1.0
O O27 1 0.02133100 0.50000000 0.50945100 1.0
O O28 1 0.26283850 0.50000000 0.88109800 1.0
O O29 1 0.77232400 0.00000000 0.38675800 1.0
O O30 1 0.73829250 0.50000000 0.11965500 1.0
O O31 1 0.22962200 0.00000000 0.61432000 1.0
| [
[
1.6248392895049102,
1.8353823237875944,
1.7964224819927328
],
[
2.4778257841050384,
4.264882059137126,
6.467511836017146
],
[
3.274218331842728,
3.5268368016923595,
3.5035780971241617
],
[
2.384389197226626,
1.2586729074537837,
6.815744310522271
],
[... | [
[
3.9315443112355584,
0,
1.0562013610380738
],
[
1.7248989829872194,
4.7982346273779495,
1.4245115029206046
],
[
0,
0,
7.84522924
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.41338 | 1.2109 | 0.037821 | 8 | 8 | [
"Cr",
"Li",
"O",
"V"
] |
mp-16453 | mp-16453 | BaCe2ZnS5 | # generated using pymatgen
data_BaCe2ZnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84148660
_cell_length_b 8.84148660
_cell_length_c 8.84148660
_cell_angle_alpha 127.13632429
_cell_angle_beta 127.13632429
_cell_angle_gamma 78.02838760
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCe2ZnS5
_chemical_formula_sum 'Ba2 Ce4 Zn2 S10'
_cell_volume 425.62838521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.00000000 1
Ba Ba1 1 0.75000000 0.75000000 0.00000000 1
Ce Ce2 1 0.34082400 0.15917600 0.50000000 1
Ce Ce3 1 0.15917600 0.65917600 0.81835100 1
Ce Ce4 1 0.84082400 0.34082400 0.18164900 1
Ce Ce5 1 0.65917600 0.84082400 0.50000000 1
Zn Zn6 1 0.75000000 0.25000000 0.50000000 1
Zn Zn7 1 0.25000000 0.75000000 0.50000000 1
S S8 1 0.48329000 0.98329000 0.19916800 1
S S9 1 0.21587800 0.71587800 0.19916800 1
S S10 1 0.51671000 0.01671000 0.80083200 1
S S11 1 0.01671000 0.21587800 0.50000000 1
S S12 1 0.71587800 0.51671000 0.50000000 1
S S13 1 0.98329000 0.78412200 0.50000000 1
S S14 1 0.28412200 0.48329000 0.50000000 1
S S15 1 0.78412200 0.28412200 0.80083200 1
S S16 1 0.50000000 0.50000000 0.00000000 1
S S17 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BaCe2ZnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87127200
_cell_length_b 7.87127200
_cell_length_c 13.73949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCe2ZnS5
_chemical_formula_sum 'Ba4 Ce8 Zn4 S20'
_cell_volume 851.25677059
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1.0
Ce Ce4 1 0.34082400 0.15917600 0.50000000 1.0
Ce Ce5 1 0.15917600 0.65917600 0.50000000 1.0
Ce Ce6 1 0.34082400 0.84082400 0.00000000 1.0
Ce Ce7 1 0.65917600 0.84082400 0.50000000 1.0
Ce Ce8 1 0.84082400 0.65917600 0.00000000 1.0
Ce Ce9 1 0.65917600 0.15917600 0.00000000 1.0
Ce Ce10 1 0.84082400 0.34082400 0.50000000 1.0
Ce Ce11 1 0.15917600 0.34082400 0.00000000 1.0
Zn Zn12 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn15 1 0.50000000 0.00000000 0.75000000 1.0
S S16 1 0.34958400 0.84958400 0.36629400 1.0
S S17 1 0.84958400 0.34958400 0.13370600 1.0
S S18 1 0.15041600 0.65041600 0.13370600 1.0
S S19 1 0.65041600 0.84958400 0.13370600 1.0
S S20 1 0.34958400 0.15041600 0.13370600 1.0
S S21 1 0.84958400 0.65041600 0.36629400 1.0
S S22 1 0.15041600 0.34958400 0.36629400 1.0
S S23 1 0.65041600 0.15041600 0.36629400 1.0
S S24 1 0.50000000 0.50000000 0.50000000 1.0
S S25 1 0.00000000 0.00000000 0.50000000 1.0
S S26 1 0.84958400 0.34958400 0.86629400 1.0
S S27 1 0.34958400 0.84958400 0.63370600 1.0
S S28 1 0.65041600 0.15041600 0.63370600 1.0
S S29 1 0.15041600 0.34958400 0.63370600 1.0
S S30 1 0.84958400 0.65041600 0.63370600 1.0
S S31 1 0.34958400 0.15041600 0.86629400 1.0
S S32 1 0.65041600 0.84958400 0.86629400 1.0
S S33 1 0.15041600 0.65041600 0.86629400 1.0
S S34 1 0.00000000 0.00000000 0.00000000 1.0
S S35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.3266838177115838,
1.707465674751748,
2.6688624879569787
],
[
3.980051453134751,
5.122397024255244,
-0.8348991361290627
],
[
0.9378078605355813,
5.742712474029856,
4.7012736841529925
],
[
0.5283250567638029,
2.3277879543890574,
-1.751875474415767
],
... | [
[
7.048445033677036,
0,
-3.503761623548076
],
[
-1.7417097628307003,
6.829862699006993,
-3.5037616246240084
],
[
0,
0,
8.8414866
]
] | [
56,
56,
58,
58,
58,
58,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.046086 | 0 | 0.003204 | 140 | 140 | [
"Ba",
"Ce",
"S",
"Zn"
] |
mp-15846 | mp-15846 | Lu5SbPd2 | # generated using pymatgen
data_Lu5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62471876
_cell_length_b 8.62471876
_cell_length_c 8.62471876
_cell_angle_alpha 127.98684105
_cell_angle_beta 127.98684105
_cell_angle_gamma 76.64634605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5SbPd2
_chemical_formula_sum 'Lu10 Sb2 Pd4'
_cell_volume 387.07075222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51247100 0.70096700 0.50000000 1
Lu Lu1 1 0.01247100 0.51247100 0.81150400 1
Lu Lu2 1 0.70096700 0.20096700 0.18849600 1
Lu Lu3 1 0.98752900 0.48752900 0.18849600 1
Lu Lu4 1 0.20096700 0.01247100 0.50000000 1
Lu Lu5 1 0.48752900 0.29903300 0.50000000 1
Lu Lu6 1 0.79903300 0.98752900 0.50000000 1
Lu Lu7 1 0.29903300 0.79903300 0.81150400 1
Lu Lu8 1 0.00000000 0.00000000 0.00000000 1
Lu Lu9 1 0.50000000 0.50000000 0.00000000 1
Sb Sb10 1 0.75000000 0.75000000 0.00000000 1
Sb Sb11 1 0.25000000 0.25000000 0.00000000 1
Pd Pd12 1 0.36176300 0.86176300 0.22352600 1
Pd Pd13 1 0.86176300 0.63823700 0.50000000 1
Pd Pd14 1 0.63823700 0.13823700 0.77647400 1
Pd Pd15 1 0.13823700 0.36176300 0.50000000 1
| # generated using pymatgen
data_Lu5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56343600
_cell_length_b 7.56343600
_cell_length_c 13.53262600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5SbPd2
_chemical_formula_sum 'Lu20 Sb4 Pd8'
_cell_volume 774.14150457
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15575200 0.34424800 0.14328100 1.0
Lu Lu1 1 0.65575200 0.15575200 0.14328100 1.0
Lu Lu2 1 0.34424800 0.84424800 0.14328100 1.0
Lu Lu3 1 0.84424800 0.34424800 0.35671900 1.0
Lu Lu4 1 0.84424800 0.65575200 0.14328100 1.0
Lu Lu5 1 0.34424800 0.15575200 0.35671900 1.0
Lu Lu6 1 0.65575200 0.84424800 0.35671900 1.0
Lu Lu7 1 0.15575200 0.65575200 0.35671900 1.0
Lu Lu8 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu9 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu10 1 0.65575200 0.84424800 0.64328100 1.0
Lu Lu11 1 0.15575200 0.65575200 0.64328100 1.0
Lu Lu12 1 0.84424800 0.34424800 0.64328100 1.0
Lu Lu13 1 0.34424800 0.84424800 0.85671900 1.0
Lu Lu14 1 0.34424800 0.15575200 0.64328100 1.0
Lu Lu15 1 0.84424800 0.65575200 0.85671900 1.0
Lu Lu16 1 0.15575200 0.34424800 0.85671900 1.0
Lu Lu17 1 0.65575200 0.15575200 0.85671900 1.0
Lu Lu18 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu19 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb20 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb21 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb22 1 0.00000000 0.00000000 0.75000000 1.0
Sb Sb23 1 0.50000000 0.50000000 0.75000000 1.0
Pd Pd24 1 0.36176300 0.86176300 0.50000000 1.0
Pd Pd25 1 0.86176300 0.63823700 0.50000000 1.0
Pd Pd26 1 0.63823700 0.13823700 0.50000000 1.0
Pd Pd27 1 0.13823700 0.36176300 0.50000000 1.0
Pd Pd28 1 0.86176300 0.36176300 0.00000000 1.0
Pd Pd29 1 0.36176300 0.13823700 0.00000000 1.0
Pd Pd30 1 0.13823700 0.63823700 0.00000000 1.0
Pd Pd31 1 0.63823700 0.86176300 0.00000000 1.0
| [
[
3.463390220843249,
0.08233636651240006,
4.412298770651331
],
[
-0.24038673153468362,
1.326829650300491,
5.445362140758441
],
[
3.935721580230739,
3.3834496097326583,
2.1289894140184806
],
[
5.420002687926209,
5.2753968361400245,
-3.453388833925837
],
... | [
[
6.797590460502182,
0,
-3.3163727269981953
],
[
-1.6179745041106568,
6.602226486440515,
-3.3163727261691998
],
[
0,
0,
8.62471876
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.795099 | 0 | 0 | 140 | 140 | [
"Lu",
"Pd",
"Sb"
] |
mp-1217078 | mp-1217078 | Ti2CoNi | # generated using pymatgen
data_Ti2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98942300
_cell_length_b 2.98942300
_cell_length_c 5.98098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoNi
_chemical_formula_sum 'Ti2 Co1 Ni1'
_cell_volume 53.44994203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.24817900 1
Ti Ti1 1 0.50000000 0.50000000 0.75182100 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Ti2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98942300
_cell_length_b 2.98942300
_cell_length_c 5.98098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoNi
_chemical_formula_sum 'Ti2 Co1 Ni1'
_cell_volume 53.44994203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.24817900 1.0
Ti Ti1 1 0.50000000 0.50000000 0.75182100 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.4947115,
1.4947115,
1.4843541317780002
],
[
1.4947115,
1.4947115,
4.496627868222
],
[
0,
0,
0
],
[
0,
0,
2.990491
]
] | [
[
2.989423,
0,
1.830493654123739e-16
],
[
-1.830493654123739e-16,
2.989423,
1.830493654123739e-16
],
[
0,
0,
5.980982
]
] | [
22,
22,
27,
28
] | [
1,
1,
1
] | -0.367271 | 0 | 0.030915 | 123 | 123 | [
"Co",
"Ni",
"Ti"
] |
mp-1113044 | mp-1113044 | Cs2KLaCl6 | # generated using pymatgen
data_Cs2KLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21903022
_cell_length_b 8.21903022
_cell_length_c 8.21903022
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KLaCl6
_chemical_formula_sum 'Cs2 K1 La1 Cl6'
_cell_volume 392.59677998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76105100 0.23894900 0.23894900 1
Cl Cl5 1 0.23894900 0.23894900 0.76105100 1
Cl Cl6 1 0.23894900 0.76105100 0.76105100 1
Cl Cl7 1 0.23894900 0.76105100 0.23894900 1
Cl Cl8 1 0.76105100 0.23894900 0.76105100 1
Cl Cl9 1 0.76105100 0.76105100 0.23894900 1
| # generated using pymatgen
data_Cs2KLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62346401
_cell_length_b 11.62346401
_cell_length_c 11.62346401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KLaCl6
_chemical_formula_sum 'Cs8 K4 La4 Cl24'
_cell_volume 1570.38712261
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
La La12 1 0.00000000 0.00000000 0.00000000 1.0
La La13 1 0.00000000 0.50000000 0.50000000 1.0
La La14 1 0.50000000 0.00000000 0.50000000 1.0
La La15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23894900 0.00000000 1.0
Cl Cl17 1 0.73894900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76105100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73894900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26105100 1.0
Cl Cl21 1 0.76105100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73894900 0.50000000 1.0
Cl Cl23 1 0.73894900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26105100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23894900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76105100 1.0
Cl Cl27 1 0.76105100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23894900 0.50000000 1.0
Cl Cl29 1 0.23894900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76105100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23894900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76105100 1.0
Cl Cl33 1 0.26105100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73894900 0.00000000 1.0
Cl Cl35 1 0.23894900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26105100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73894900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26105100 1.0
Cl Cl39 1 0.26105100 0.50000000 0.00000000 1.0
| [
[
2.372629654997334,
1.6777025182929137,
4.109515109999999
],
[
7.1178889649920025,
5.033107554878743,
12.328545329999999
],
[
4.745259309994667,
3.3554050365858297,
8.21903022
],
[
0,
0,
0
],
[
3.5065046218612492,
5.107268716997363,
6.0734... | [
[
7.117888964992004,
0,
4.109515109999999
],
[
2.3726296549973336,
6.710810073171658,
4.109515109999999
],
[
0,
0,
8.21903022
]
] | [
55,
55,
19,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.529577 | 4.7276 | 0.018241 | 225 | 225 | [
"Cl",
"Cs",
"K",
"La"
] |
mp-1213969 | mp-1213969 | CaHfTlF7 | # generated using pymatgen
data_CaHfTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63535962
_cell_length_b 6.63535962
_cell_length_c 8.60434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.76337588
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfTlF7
_chemical_formula_sum 'Ca2 Hf2 Tl2 F14'
_cell_volume 338.24941041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30948500 0.69051500 0.75000000 1
Ca Ca1 1 0.69051500 0.30948500 0.25000000 1
Hf Hf2 1 0.69305700 0.30694300 0.75000000 1
Hf Hf3 1 0.30694300 0.69305700 0.25000000 1
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.35113300 0.06626100 0.75000000 1
F F7 1 0.64886700 0.93373900 0.25000000 1
F F8 1 0.93373900 0.64886700 0.75000000 1
F F9 1 0.06626100 0.35113300 0.25000000 1
F F10 1 0.51235100 0.48764900 0.75000000 1
F F11 1 0.48764900 0.51235100 0.25000000 1
F F12 1 0.70279800 0.29720200 0.98414700 1
F F13 1 0.29720200 0.70279800 0.01585300 1
F F14 1 0.29720200 0.70279800 0.48414700 1
F F15 1 0.70279800 0.29720200 0.51585300 1
F F16 1 0.67117500 0.97948700 0.75000000 1
F F17 1 0.32882500 0.02051300 0.25000000 1
F F18 1 0.02051300 0.32882500 0.75000000 1
F F19 1 0.97948700 0.67117500 0.25000000 1
| # generated using pymatgen
data_CaHfTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95728200
_cell_length_b 11.30080600
_cell_length_c 8.60434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfTlF7
_chemical_formula_sum 'Ca4 Hf4 Tl4 F28'
_cell_volume 676.49882110
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19051500 0.75000000 1.0
Ca Ca1 1 0.50000000 0.80948500 0.25000000 1.0
Ca Ca2 1 0.00000000 0.69051500 0.75000000 1.0
Ca Ca3 1 0.00000000 0.30948500 0.25000000 1.0
Hf Hf4 1 0.50000000 0.80694300 0.75000000 1.0
Hf Hf5 1 0.50000000 0.19305700 0.25000000 1.0
Hf Hf6 1 0.00000000 0.30694300 0.75000000 1.0
Hf Hf7 1 0.00000000 0.69305700 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.50000000 1.0
F F12 1 0.20869700 0.85756400 0.75000000 1.0
F F13 1 0.79130300 0.14243600 0.25000000 1.0
F F14 1 0.79130300 0.85756400 0.75000000 1.0
F F15 1 0.20869700 0.14243600 0.25000000 1.0
F F16 1 0.50000000 0.98764900 0.75000000 1.0
F F17 1 0.50000000 0.01235100 0.25000000 1.0
F F18 1 0.50000000 0.79720200 0.98414700 1.0
F F19 1 0.50000000 0.20279800 0.01585300 1.0
F F20 1 0.50000000 0.20279800 0.48414700 1.0
F F21 1 0.50000000 0.79720200 0.51585300 1.0
F F22 1 0.82533100 0.15415600 0.75000000 1.0
F F23 1 0.17466900 0.84584400 0.25000000 1.0
F F24 1 0.17466900 0.15415600 0.75000000 1.0
F F25 1 0.82533100 0.84584400 0.25000000 1.0
F F26 1 0.70869700 0.35756400 0.75000000 1.0
F F27 1 0.29130300 0.64243600 0.25000000 1.0
F F28 1 0.29130300 0.35756400 0.75000000 1.0
F F29 1 0.70869700 0.64243600 0.25000000 1.0
F F30 1 0.00000000 0.48764900 0.75000000 1.0
F F31 1 0.00000000 0.51235100 0.25000000 1.0
F F32 1 0.00000000 0.29720200 0.98414700 1.0
F F33 1 0.00000000 0.70279800 0.01585300 1.0
F F34 1 0.00000000 0.70279800 0.48414700 1.0
F F35 1 0.00000000 0.29720200 0.51585300 1.0
F F36 1 0.32533100 0.65415600 0.75000000 1.0
F F37 1 0.67466900 0.34584400 0.25000000 1.0
F F38 1 0.67466900 0.65415600 0.75000000 1.0
F F39 1 0.32533100 0.34584400 0.25000000 1.0
| [
[
3.6570901979737767,
1.8335559642256294,
2.1510872500000002
],
[
-0.009678782347245117,
4.090983073936573,
6.453261749999999
],
[
-0.03414123083680308,
4.106043252171582,
2.1510872500000002
],
[
3.6815526464633357,
1.818495785990621,
6.453261749999999
]... | [
[
6.63535962,
0,
4.062985959912299e-16
],
[
-2.9879482043734686,
5.9245390381622025,
4.062985959912299e-16
],
[
0,
0,
8.604349
]
] | [
20,
20,
72,
72,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.812576 | 5.5318 | 0 | 63 | 63 | [
"Ca",
"F",
"Hf",
"Tl"
] |
mp-30735 | mp-30735 | Ho5Sn3 | # generated using pymatgen
data_Ho5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92513556
_cell_length_b 8.92513556
_cell_length_c 6.53048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sn3
_chemical_formula_sum 'Ho10 Sn6'
_cell_volume 450.51099222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.76257900 0.75000000 1
Ho Ho1 1 0.00000000 0.23742100 0.25000000 1
Ho Ho2 1 0.76257900 0.76257900 0.25000000 1
Ho Ho3 1 0.76257900 0.00000000 0.75000000 1
Ho Ho4 1 0.23742100 0.23742100 0.75000000 1
Ho Ho5 1 0.23742100 0.00000000 0.25000000 1
Ho Ho6 1 0.33333300 0.66666700 0.50000000 1
Ho Ho7 1 0.66666700 0.33333300 0.00000000 1
Ho Ho8 1 0.66666700 0.33333300 0.50000000 1
Ho Ho9 1 0.33333300 0.66666700 0.00000000 1
Sn Sn10 1 0.39540700 0.00000000 0.75000000 1
Sn Sn11 1 0.39540700 0.39540700 0.25000000 1
Sn Sn12 1 0.00000000 0.60459300 0.25000000 1
Sn Sn13 1 0.00000000 0.39540700 0.75000000 1
Sn Sn14 1 0.60459300 0.60459300 0.75000000 1
Sn Sn15 1 0.60459300 0.00000000 0.25000000 1
| # generated using pymatgen
data_Ho5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92513556
_cell_length_b 8.92513556
_cell_length_c 6.53048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sn3
_chemical_formula_sum 'Ho10 Sn6'
_cell_volume 450.51097742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.76257900 0.75000000 1.0
Ho Ho1 1 0.00000000 0.23742100 0.25000000 1.0
Ho Ho2 1 0.76257900 0.76257900 0.25000000 1.0
Ho Ho3 1 0.76257900 0.00000000 0.75000000 1.0
Ho Ho4 1 0.23742100 0.23742100 0.75000000 1.0
Ho Ho5 1 0.23742100 0.00000000 0.25000000 1.0
Ho Ho6 1 0.33333333 0.66666667 0.50000000 1.0
Ho Ho7 1 0.66666667 0.33333333 0.00000000 1.0
Ho Ho8 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho9 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn10 1 0.39540700 0.00000000 0.75000000 1.0
Sn Sn11 1 0.39540700 0.39540700 0.25000000 1.0
Sn Sn12 1 0.00000000 0.60459300 0.25000000 1.0
Sn Sn13 1 0.00000000 0.39540700 0.75000000 1.0
Sn Sn14 1 0.60459300 0.60459300 0.75000000 1.0
Sn Sn15 1 0.60459300 0.00000000 0.25000000 1.0
| [
[
1.6326200000000022,
7.729394381089833,
2.3435527304242263
],
[
4.897860000000002,
7.729394381089833,
-2.3435536099942538
],
[
4.8978600000000005,
1.83512054335273,
-1.059507409309577
],
[
1.63262,
1.83512054335273,
1.0595072004811827
],
[
1.63262... | [
[
6.53048,
0,
3.9987657144479034e-16
],
[
2.9592517389102374e-15,
7.729394381089833,
-4.462568219785013
],
[
0,
0,
8.92513556
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.715415 | 0 | 0 | 193 | 193 | [
"Ho",
"Sn"
] |
mp-849371 | mp-849371 | CdSnO3 | # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55403400
_cell_length_b 5.67787300
_cell_length_c 8.03568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd4 Sn4 O12'
_cell_volume 253.40622216
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01211000 0.95265700 0.75000000 1
Cd Cd1 1 0.48789000 0.45265700 0.75000000 1
Cd Cd2 1 0.51211000 0.54734300 0.25000000 1
Cd Cd3 1 0.98789000 0.04734300 0.25000000 1
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1
Sn Sn7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.11354500 0.44925400 0.25000000 1
O O9 1 0.19419500 0.19726800 0.56122200 1
O O10 1 0.19419500 0.19726800 0.93877800 1
O O11 1 0.30580500 0.69726800 0.56122200 1
O O12 1 0.30580500 0.69726800 0.93877800 1
O O13 1 0.38645500 0.94925400 0.25000000 1
O O14 1 0.61354500 0.05074600 0.75000000 1
O O15 1 0.69419500 0.30273200 0.06122200 1
O O16 1 0.69419500 0.30273200 0.43877800 1
O O17 1 0.80580500 0.80273200 0.06122200 1
O O18 1 0.80580500 0.80273200 0.43877800 1
O O19 1 0.88645500 0.55074600 0.75000000 1
| # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55403400
_cell_length_b 5.67787300
_cell_length_c 8.03568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd4 Sn4 O12'
_cell_volume 253.40622216
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01211000 0.95265700 0.75000000 1.0
Cd Cd1 1 0.48789000 0.45265700 0.75000000 1.0
Cd Cd2 1 0.51211000 0.54734300 0.25000000 1.0
Cd Cd3 1 0.98789000 0.04734300 0.25000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.11354500 0.44925400 0.25000000 1.0
O O9 1 0.19419500 0.19726800 0.56122200 1.0
O O10 1 0.19419500 0.19726800 0.93877800 1.0
O O11 1 0.30580500 0.69726800 0.56122200 1.0
O O12 1 0.30580500 0.69726800 0.93877800 1.0
O O13 1 0.38645500 0.94925400 0.25000000 1.0
O O14 1 0.61354500 0.05074600 0.75000000 1.0
O O15 1 0.69419500 0.30273200 0.06122200 1.0
O O16 1 0.69419500 0.30273200 0.43877800 1.0
O O17 1 0.80580500 0.80273200 0.06122200 1.0
O O18 1 0.80580500 0.80273200 0.43877800 1.0
O O19 1 0.88645500 0.55074600 0.75000000 1.0
| [
[
0.06725935173999965,
5.409065458561,
6.026766
],
[
2.7097576482599997,
2.570128958561,
6.026766
],
[
2.8442763517399996,
3.107744041439,
2.0089220000000005
],
[
5.48677464826,
0.26880754143900004,
2.0089220000000005
],
[
-1.738347248853795e-16,
... | [
[
5.554034,
0,
3.4008649802277853e-16
],
[
-3.47669449770759e-16,
5.677873,
3.47669449770759e-16
],
[
0,
0,
8.035688
]
] | [
48,
48,
48,
48,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.814789 | 0.6937 | 0.030365 | 62 | 62 | [
"Cd",
"O",
"Sn"
] |
mp-10731 | mp-10731 | Ba2PrSbO6 | # generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16054479
_cell_length_b 6.16054479
_cell_length_c 6.16054479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrSbO6
_chemical_formula_sum 'Ba2 Pr1 Sb1 O6'
_cell_volume 165.32645802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76855100 0.23144900 0.76855100 1
O O5 1 0.23144900 0.23144900 0.76855100 1
O O6 1 0.76855100 0.76855100 0.23144900 1
O O7 1 0.76855100 0.23144900 0.23144900 1
O O8 1 0.23144900 0.76855100 0.23144900 1
O O9 1 0.23144900 0.76855100 0.76855100 1
| # generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71232599
_cell_length_b 8.71232599
_cell_length_c 8.71232599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrSbO6
_chemical_formula_sum 'Ba8 Pr4 Sb4 O24'
_cell_volume 661.30583062
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26855100 1.0
O O17 1 0.73144900 0.50000000 0.00000000 1.0
O O18 1 0.76855100 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23144900 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73144900 1.0
O O21 1 0.00000000 0.76855100 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76855100 1.0
O O23 1 0.73144900 0.00000000 0.50000000 1.0
O O24 1 0.76855100 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73144900 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23144900 1.0
O O27 1 0.00000000 0.26855100 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76855100 1.0
O O29 1 0.23144900 0.50000000 0.50000000 1.0
O O30 1 0.26855100 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23144900 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23144900 1.0
O O33 1 0.50000000 0.76855100 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26855100 1.0
O O35 1 0.23144900 0.00000000 0.00000000 1.0
O O36 1 0.26855100 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73144900 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73144900 1.0
O O39 1 0.50000000 0.26855100 0.00000000 1.0
| [
[
5.335188289291869,
3.7725478182653376,
9.240817185
],
[
1.7783960964306227,
1.257515939421778,
3.080272394999999
],
[
3.5567921928612463,
2.515031878843558,
6.160544789999999
],
[
0,
0,
0
],
[
4.511972293046327,
1.1642032266529245,
4.5061... | [
[
5.33518828929187,
0,
3.0802723949999993
],
[
1.7783960964306225,
5.030063757687117,
3.0802723949999993
],
[
0,
0,
6.16054479
]
] | [
56,
56,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.989467 | 3.6872 | 0.006448 | 225 | 225 | [
"Ba",
"O",
"Pr",
"Sb"
] |
mp-1520529 | mp-1520529 | Ba2YWO6 | # generated using pymatgen
data_Ba2YWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01870131
_cell_length_b 6.01870131
_cell_length_c 6.01870131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YWO6
_chemical_formula_sum 'Ba2 Y1 W1 O6'
_cell_volume 154.16769368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 -0.00000000 0.00000000 0.00000000 1
O O4 1 0.76395695 0.23604305 0.23604305 1
O O5 1 0.23604305 0.76395695 0.76395695 1
O O6 1 0.76395695 0.23604305 0.76395695 1
O O7 1 0.23604305 0.76395695 0.23604305 1
O O8 1 0.76395695 0.76395695 0.23604305 1
O O9 1 0.23604305 0.23604305 0.76395695 1
| # generated using pymatgen
data_Ba2YWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51172902
_cell_length_b 8.51172902
_cell_length_c 8.51172902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YWO6
_chemical_formula_sum 'Ba8 Y4 W4 O24'
_cell_volume 616.67077483
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23604305 0.00000000 1.0
O O17 1 0.00000000 0.76395695 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.26395695 1.0
O O19 1 0.00000000 0.50000000 0.73604305 1.0
O O20 1 0.76395695 0.00000000 0.00000000 1.0
O O21 1 0.73604305 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.73604305 0.50000000 1.0
O O23 1 0.00000000 0.26395695 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.76395695 1.0
O O25 1 0.00000000 0.00000000 0.23604305 1.0
O O26 1 0.76395695 0.50000000 0.50000000 1.0
O O27 1 0.73604305 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.23604305 0.50000000 1.0
O O29 1 0.50000000 0.76395695 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.76395695 1.0
O O31 1 0.50000000 0.50000000 0.23604305 1.0
O O32 1 0.26395695 0.00000000 0.50000000 1.0
O O33 1 0.23604305 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.73604305 0.00000000 1.0
O O35 1 0.50000000 0.26395695 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.26395695 1.0
O O37 1 0.50000000 0.00000000 0.73604305 1.0
O O38 1 0.26395695 0.50000000 0.00000000 1.0
O O39 1 0.23604305 0.00000000 0.00000000 1.0
| [
[
5.212348232250679,
3.685686780930169,
9.028051965000001
],
[
1.7374494107502263,
1.2285622603100568,
3.0093506550000013
],
[
3.474898821500452,
2.4571245206201127,
6.018701310000001
],
[
0,
0,
0
],
[
2.5576751270185976,
3.754274709086307,
... | [
[
5.21234823225068,
0,
3.009350655000001
],
[
1.7374494107502252,
4.914249041240225,
3.0093506550000004
],
[
0,
0,
6.01870131
]
] | [
56,
56,
39,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.080867 | 0 | 0.050246 | 225 | 225 | [
"Ba",
"O",
"W",
"Y"
] |
mp-11792 | mp-11792 | PrCuSe2 | # generated using pymatgen
data_PrCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55121600
_cell_length_b 6.78475700
_cell_length_c 7.24848863
_cell_angle_alpha 83.35379509
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuSe2
_chemical_formula_sum 'Pr4 Cu4 Se8'
_cell_volume 368.86736743
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54612700 0.30703400 0.29934400 1
Pr Pr1 1 0.04612700 0.69296600 0.20065600 1
Pr Pr2 1 0.45387300 0.69296600 0.70065600 1
Pr Pr3 1 0.95387300 0.30703400 0.79934400 1
Cu Cu4 1 0.83932100 0.93157300 0.54628400 1
Cu Cu5 1 0.16067900 0.06842700 0.45371600 1
Cu Cu6 1 0.66067900 0.93157300 0.04628400 1
Cu Cu7 1 0.33932100 0.06842700 0.95371600 1
Se Se8 1 0.72360800 0.58358200 0.00203400 1
Se Se9 1 0.77639200 0.58358200 0.50203400 1
Se Se10 1 0.22360800 0.41641800 0.49796600 1
Se Se11 1 0.27639200 0.41641800 0.99796600 1
Se Se12 1 0.61203700 0.09670200 0.72164300 1
Se Se13 1 0.11203700 0.90329800 0.77835700 1
Se Se14 1 0.38796300 0.90329800 0.27835700 1
Se Se15 1 0.88796300 0.09670200 0.22164300 1
| # generated using pymatgen
data_PrCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78475700
_cell_length_b 7.55121600
_cell_length_c 7.24848863
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.64620491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuSe2
_chemical_formula_sum 'Pr4 Cu4 Se8'
_cell_volume 368.86736763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69296600 0.45387300 0.29934400 1.0
Pr Pr1 1 0.30703400 0.95387300 0.20065600 1.0
Pr Pr2 1 0.30703400 0.54612700 0.70065600 1.0
Pr Pr3 1 0.69296600 0.04612700 0.79934400 1.0
Cu Cu4 1 0.06842700 0.16067900 0.54628400 1.0
Cu Cu5 1 0.93157300 0.83932100 0.45371600 1.0
Cu Cu6 1 0.06842700 0.33932100 0.04628400 1.0
Cu Cu7 1 0.93157300 0.66067900 0.95371600 1.0
Se Se8 1 0.41641800 0.27639200 0.00203400 1.0
Se Se9 1 0.41641800 0.22360800 0.50203400 1.0
Se Se10 1 0.58358200 0.77639200 0.49796600 1.0
Se Se11 1 0.58358200 0.72360800 0.99796600 1.0
Se Se12 1 0.90329800 0.38796300 0.72164300 1.0
Se Se13 1 0.09670200 0.88796300 0.77835700 1.0
Se Se14 1 0.09670200 0.61203700 0.27835700 1.0
Se Se15 1 0.90329800 0.11203700 0.22164300 1.0
| [
[
4.4504781550527595,
2.155210047460066,
3.4272930595680005
],
[
1.9148153444106661,
1.4446784544976576,
7.202901059568
],
[
1.4953518438740918,
5.044566956455381,
4.123922940432001
],
[
4.031014654516185,
5.755098549417789,
0.3483149404320009
],
[
... | [
[
6.784757000000001,
0,
4.1544654715213e-16
],
[
-0.8389270010731488,
7.199777003915447,
4.4384191996927414e-16
],
[
0,
0,
7.551216
]
] | [
59,
59,
59,
59,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.475424 | 0.7455 | 0 | 14 | 14 | [
"Cu",
"Pr",
"Se"
] |
mp-10284 | mp-10284 | YSi3Ni | # generated using pymatgen
data_YSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70575100
_cell_length_b 10.70575100
_cell_length_c 3.95879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.79045365
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi3Ni
_chemical_formula_sum 'Y2 Si6 Ni2'
_cell_volume 164.15040114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33104600 0.66895400 0.50000000 1
Y Y1 1 0.66895400 0.33104600 0.50000000 1
Si Si2 1 0.44401000 0.55599000 0.00000000 1
Si Si3 1 0.55599000 0.44401000 0.00000000 1
Si Si4 1 0.21780400 0.78219600 0.00000000 1
Si Si5 1 0.78219600 0.21780400 0.00000000 1
Si Si6 1 0.94402700 0.05597300 0.50000000 1
Si Si7 1 0.05597300 0.94402700 0.50000000 1
Ni Ni8 1 0.11000400 0.88999600 0.00000000 1
Ni Ni9 1 0.88999600 0.11000400 0.00000000 1
| # generated using pymatgen
data_YSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94042800
_cell_length_b 21.04579400
_cell_length_c 3.95879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi3Ni
_chemical_formula_sum 'Y4 Si12 Ni4'
_cell_volume 328.30080230
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66895400 0.50000000 1.0
Y Y1 1 0.50000000 0.83104600 0.50000000 1.0
Y Y2 1 0.50000000 0.16895400 0.50000000 1.0
Y Y3 1 0.00000000 0.33104600 0.50000000 1.0
Si Si4 1 0.00000000 0.55599000 0.00000000 1.0
Si Si5 1 0.50000000 0.94401000 0.00000000 1.0
Si Si6 1 0.00000000 0.78219600 0.00000000 1.0
Si Si7 1 0.50000000 0.71780400 0.00000000 1.0
Si Si8 1 0.50000000 0.55597300 0.50000000 1.0
Si Si9 1 0.00000000 0.94402700 0.50000000 1.0
Si Si10 1 0.50000000 0.05599000 0.00000000 1.0
Si Si11 1 0.00000000 0.44401000 0.00000000 1.0
Si Si12 1 0.50000000 0.28219600 0.00000000 1.0
Si Si13 1 0.00000000 0.21780400 0.00000000 1.0
Si Si14 1 0.00000000 0.05597300 0.50000000 1.0
Si Si15 1 0.50000000 0.44402700 0.50000000 1.0
Ni Ni16 1 0.00000000 0.88999600 0.00000000 1.0
Ni Ni17 1 0.50000000 0.61000400 0.00000000 1.0
Ni Ni18 1 0.50000000 0.38999600 0.00000000 1.0
Ni Ni19 1 0.00000000 0.11000400 0.00000000 1.0
| [
[
1.2821827285949245,
1.9793985,
6.848127557282481
],
[
2.590942844875,
1.9793985,
3.132453726697637
],
[
1.7197064858763818,
3.958797,
9.184938397410013
],
[
2.153419087593543,
3.958797,
0.7956428865701065
],
[
0.843582242404044,
3.958797,
... | [
[
3.8731255734699235,
0,
-0.7251697160198795
],
[
6.366231121171919e-16,
3.958797,
2.4240640372620725e-16
],
[
0,
0,
10.705751
]
] | [
39,
39,
14,
14,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.646568 | 0 | 0.024345 | 65 | 65 | [
"Y",
"Si",
"Ni"
] |
mp-640566 | mp-640566 | Yb8Si11 | # generated using pymatgen
data_Yb8Si11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04595409
_cell_length_b 13.04595409
_cell_length_c 13.04595409
_cell_angle_alpha 160.52014044
_cell_angle_beta 145.45913167
_cell_angle_gamma 39.96109427
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb8Si11
_chemical_formula_sum 'Yb8 Si11'
_cell_volume 419.22826616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42752200 0.42752200 0.00000000 1
Yb Yb1 1 0.92468700 0.42468700 0.50000000 1
Yb Yb2 1 0.70025300 0.70025300 0.00000000 1
Yb Yb3 1 0.19739400 0.69739400 0.50000000 1
Yb Yb4 1 0.54613300 0.29464400 0.25148900 1
Yb Yb5 1 0.04315500 0.29464400 0.74851100 1
Yb Yb6 1 0.81859400 0.56867000 0.24992400 1
Yb Yb7 1 0.31874600 0.56867000 0.75007600 1
Si Si8 1 0.10539000 0.10539000 0.00000000 1
Si Si9 1 0.13755400 0.88437600 0.25317800 1
Si Si10 1 0.41457400 0.16780100 0.24677200 1
Si Si11 1 0.92102900 0.16780100 0.75322800 1
Si Si12 1 0.82790000 0.82790000 0.00000000 1
Si Si13 1 0.63119800 0.88437600 0.74682200 1
Si Si14 1 0.61234000 0.11234000 0.50000000 1
Si Si15 1 0.76373200 0.98020500 0.78352600 1
Si Si16 1 0.51606700 0.01606700 0.50000000 1
Si Si17 1 0.19667900 0.98020500 0.21647400 1
Si Si18 1 0.32537900 0.82537900 0.50000000 1
| # generated using pymatgen
data_Yb8Si11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41413200
_cell_length_b 7.74622200
_cell_length_c 24.52140200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb8Si11
_chemical_formula_sum 'Yb16 Si22'
_cell_volume 838.45653222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.07247800 1.0
Yb Yb1 1 0.50000000 0.00000000 0.07531300 1.0
Yb Yb2 1 0.00000000 0.00000000 0.29974700 1.0
Yb Yb3 1 0.00000000 0.50000000 0.30260600 1.0
Yb Yb4 1 0.50000000 0.75148900 0.20535600 1.0
Yb Yb5 1 0.50000000 0.24851100 0.20535600 1.0
Yb Yb6 1 0.00000000 0.24992400 0.43133000 1.0
Yb Yb7 1 0.00000000 0.75007600 0.43133000 1.0
Yb Yb8 1 0.00000000 0.00000000 0.57247800 1.0
Yb Yb9 1 0.00000000 0.50000000 0.57531300 1.0
Yb Yb10 1 0.50000000 0.50000000 0.79974700 1.0
Yb Yb11 1 0.50000000 0.00000000 0.80260600 1.0
Yb Yb12 1 0.00000000 0.25148900 0.70535600 1.0
Yb Yb13 1 0.00000000 0.74851100 0.70535600 1.0
Yb Yb14 1 0.50000000 0.74992400 0.93133000 1.0
Yb Yb15 1 0.50000000 0.25007600 0.93133000 1.0
Si Si16 1 0.50000000 0.50000000 0.39461000 1.0
Si Si17 1 0.00000000 0.25317800 0.11562400 1.0
Si Si18 1 0.50000000 0.74677250 0.33219850 1.0
Si Si19 1 0.50000000 0.25322750 0.33219850 1.0
Si Si20 1 0.00000000 0.00000000 0.17210000 1.0
Si Si21 1 0.00000000 0.74682200 0.11562400 1.0
Si Si22 1 0.50000000 0.00000000 0.38766000 1.0
Si Si23 1 0.00000000 0.78352650 0.01979450 1.0
Si Si24 1 0.50000000 0.00000000 0.48393300 1.0
Si Si25 1 0.00000000 0.21647350 0.01979450 1.0
Si Si26 1 0.00000000 0.50000000 0.17462100 1.0
Si Si27 1 0.00000000 0.00000000 0.89461000 1.0
Si Si28 1 0.50000000 0.75317800 0.61562400 1.0
Si Si29 1 0.00000000 0.24677250 0.83219850 1.0
Si Si30 1 0.00000000 0.75322750 0.83219850 1.0
Si Si31 1 0.50000000 0.50000000 0.67210000 1.0
Si Si32 1 0.50000000 0.24682200 0.61562400 1.0
Si Si33 1 0.00000000 0.50000000 0.88766000 1.0
Si Si34 1 0.50000000 0.28352650 0.51979450 1.0
Si Si35 1 0.00000000 0.50000000 0.98393300 1.0
Si Si36 1 0.50000000 0.71647350 0.51979450 1.0
Si Si37 1 0.50000000 0.00000000 0.67462100 1.0
| [
[
2.264584796432542,
4.228572247097069,
0.14704566308614664
],
[
2.4731729786461005,
0.5562946727133999,
1.3622369980207523
],
[
1.1857267859660368,
2.214062104308995,
6.90779749962149
],
[
0.9996626934657727,
5.928398046656098,
5.823826823985716
],
[
... | [
[
4.350505855930318,
0,
-0.7467664373172525
],
[
-0.3947472129212552,
7.386436242260957,
-2.299715100809787
],
[
0,
0,
13.045954089999999
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.425327 | 0 | 0.023492 | 44 | 44 | [
"Si",
"Yb"
] |
mp-1185253 | mp-1185253 | LiTl3 | # generated using pymatgen
data_LiTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01862049
_cell_length_b 6.01862049
_cell_length_c 6.01862049
_cell_angle_alpha 134.01583042
_cell_angle_beta 134.01583042
_cell_angle_gamma 67.06328367
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl3
_chemical_formula_sum 'Li1 Tl3'
_cell_volume 110.91030558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.75000000 0.25000000 0.50000000 1
Tl Tl2 1 0.25000000 0.75000000 0.50000000 1
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70179400
_cell_length_b 4.70179400
_cell_length_c 10.03401399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl3
_chemical_formula_sum 'Li2 Tl6'
_cell_volume 221.82061077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.75000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl4 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.0513921359737326,
1.0643876051257408,
1.1727708897363662
],
[
0.4976205128713315,
3.1931628153772227,
1.1727708894397395
],
[
1.774506324422532,
2.1287752102514816,
-1.8365393554119467
]
] | [
[
4.328277947524933,
0,
-1.8365393551153197
],
[
-0.7792652986798687,
4.257550420502963,
-1.8365393557085734
],
[
0,
0,
6.018620489999999
]
] | [
3,
81,
81,
81
] | [
1,
1,
1
] | -0.075004 | 0 | 0.039791 | 139 | 139 | [
"Li",
"Tl"
] |
mp-560562 | mp-560562 | Rb2CrF6 | # generated using pymatgen
data_Rb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17340141
_cell_length_b 6.17340141
_cell_length_c 6.17340141
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CrF6
_chemical_formula_sum 'Rb2 Cr1 F6'
_cell_volume 166.36369305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.78585600 0.78585600 0.21414400 1
F F4 1 0.78585600 0.21414400 0.78585600 1
F F5 1 0.21414400 0.78585600 0.21414400 1
F F6 1 0.21414400 0.21414400 0.78585600 1
F F7 1 0.21414400 0.78585600 0.78585600 1
F F8 1 0.78585600 0.21414400 0.21414400 1
| # generated using pymatgen
data_Rb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73050800
_cell_length_b 8.73050800
_cell_length_c 8.73050800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CrF6
_chemical_formula_sum 'Rb8 Cr4 F24'
_cell_volume 665.45477222
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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 0.78585600 0.00000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.28585600 1.0
F F14 1 0.00000000 0.50000000 0.71414400 1.0
F F15 1 0.71414400 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78585600 0.00000000 1.0
F F17 1 0.00000000 0.21414400 0.00000000 1.0
F F18 1 0.78585600 0.50000000 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.78585600 1.0
F F20 1 0.00000000 0.00000000 0.21414400 1.0
F F21 1 0.71414400 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.28585600 0.50000000 1.0
F F23 1 0.00000000 0.71414400 0.50000000 1.0
F F24 1 0.28585600 0.00000000 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.78585600 1.0
F F26 1 0.50000000 0.50000000 0.21414400 1.0
F F27 1 0.21414400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.78585600 0.50000000 1.0
F F29 1 0.50000000 0.21414400 0.50000000 1.0
F F30 1 0.28585600 0.50000000 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.28585600 1.0
F F32 1 0.50000000 0.00000000 0.71414400 1.0
F F33 1 0.21414400 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.28585600 0.00000000 1.0
F F35 1 0.50000000 0.71414400 0.00000000 1.0
| [
[
5.346322448818673,
3.7804208579695517,
9.260102115
],
[
1.7821074829395578,
1.2601402859898512,
3.0867007050000015
],
[
0,
0,
0
],
[
5.601919432451796,
3.961155218347361,
6.173401410000002
],
[
4.583067199165456,
1.0794059256120434,
4.408... | [
[
5.346322448818673,
0,
3.086700705000001
],
[
1.7821074829395576,
5.040561143959402,
3.0867007050000006
],
[
0,
0,
6.173401409999999
]
] | [
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.897488 | 0 | 0.020709 | 225 | 225 | [
"Rb",
"Cr",
"F"
] |
mp-752860 | mp-752860 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45820291
_cell_length_b 5.45820291
_cell_length_c 7.24873960
_cell_angle_alpha 71.25590314
_cell_angle_beta 71.25590314
_cell_angle_gamma 70.65773078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.29355765
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67044200 0.67044200 0.83988400 1
Mn Mn1 1 0.34820600 0.34820600 0.67259700 1
Mn Mn2 1 0.65179400 0.65179400 0.32740300 1
Mn Mn3 1 0.32955800 0.32955800 0.16011600 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.63980200 0.02961500 0.66935200 1
O O7 1 0.97038500 0.36019800 0.33064800 1
O O8 1 0.56905500 0.56905500 0.62445600 1
O O9 1 0.23541400 0.23541400 0.96097300 1
O O10 1 0.76458600 0.76458600 0.03902700 1
O O11 1 0.43094500 0.43094500 0.37554400 1
O O12 1 0.36019800 0.97038500 0.33064800 1
O O13 1 0.02961500 0.63980200 0.66935200 1
O O14 1 0.69416900 0.30583100 0.00000000 1
O O15 1 0.30583100 0.69416900 0.00000000 1
F F16 1 0.88024900 0.88024900 0.30516600 1
F F17 1 0.11975100 0.11975100 0.69483400 1
| # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90611000
_cell_length_b 6.31261600
_cell_length_c 7.24873960
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.19586089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn12 O20 F4'
_cell_volume 374.58711533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82955800 0.50000000 0.83988400 1.0
Mn Mn1 1 0.15179400 0.50000000 0.67259700 1.0
Mn Mn2 1 0.84820600 0.50000000 0.32740300 1.0
Mn Mn3 1 0.17044200 0.50000000 0.16011600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.32955800 0.00000000 0.83988400 1.0
Mn Mn7 1 0.65179400 0.00000000 0.67259700 1.0
Mn Mn8 1 0.34820600 0.00000000 0.32740300 1.0
Mn Mn9 1 0.67044200 0.00000000 0.16011600 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.16529150 0.19490650 0.66935200 1.0
O O13 1 0.83470850 0.19490650 0.33064800 1.0
O O14 1 0.93094500 0.50000000 0.62445600 1.0
O O15 1 0.26458600 0.50000000 0.96097300 1.0
O O16 1 0.73541400 0.50000000 0.03902700 1.0
O O17 1 0.06905500 0.50000000 0.37554400 1.0
O O18 1 0.83470850 0.80509350 0.33064800 1.0
O O19 1 0.16529150 0.80509350 0.66935200 1.0
O O20 1 0.00000000 0.30583100 0.00000000 1.0
O O21 1 0.00000000 0.69416900 0.00000000 1.0
O O22 1 0.66529150 0.69490650 0.66935200 1.0
O O23 1 0.33470850 0.69490650 0.33064800 1.0
O O24 1 0.43094500 0.00000000 0.62445600 1.0
O O25 1 0.76458600 0.00000000 0.96097300 1.0
O O26 1 0.23541400 0.00000000 0.03902700 1.0
O O27 1 0.56905500 0.00000000 0.37554400 1.0
O O28 1 0.33470850 0.30509350 0.33064800 1.0
O O29 1 0.66529150 0.30509350 0.66935200 1.0
O O30 1 0.50000000 0.80583100 0.00000000 1.0
O O31 1 0.50000000 0.19416900 0.00000000 1.0
F F32 1 0.61975100 0.50000000 0.30516600 1.0
F F33 1 0.38024900 0.50000000 0.69483400 1.0
F F34 1 0.11975100 0.00000000 0.30516600 1.0
F F35 1 0.88024900 0.00000000 0.69483400 1.0
| [
[
2.1363922503208954,
1.6474392204272674,
2.3166952400623066
],
[
4.225318913228197,
3.2582762343477345,
4.659686358170363
],
[
2.2572797501964383,
1.7406593716071146,
6.096951852297918
],
[
4.34620641310374,
3.3514963855275806,
8.439942970405976
],
[
... | [
[
5.1687175238545535,
0,
1.7539493052341408
],
[
1.3138811395700825,
4.998935605954848,
1.7539493052341408
],
[
0,
0,
7.2487396
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.936769 | 0 | 0.06281 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1206883 | mp-1206883 | K2CoF6 | # generated using pymatgen
data_K2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91451972
_cell_length_b 5.91451972
_cell_length_c 5.91451972
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoF6
_chemical_formula_sum 'K2 Co1 F6'
_cell_volume 146.29970625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77669800 0.22330200 0.22330200 1
F F4 1 0.22330200 0.77669800 0.77669800 1
F F5 1 0.22330200 0.77669800 0.22330200 1
F F6 1 0.77669800 0.22330200 0.77669800 1
F F7 1 0.22330200 0.22330200 0.77669800 1
F F8 1 0.77669800 0.77669800 0.22330200 1
| # generated using pymatgen
data_K2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36439400
_cell_length_b 8.36439400
_cell_length_c 8.36439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoF6
_chemical_formula_sum 'K8 Co4 F24'
_cell_volume 585.19882564
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.22330200 0.00000000 1.0
F F13 1 0.00000000 0.77669800 0.00000000 1.0
F F14 1 0.00000000 0.50000000 0.72330200 1.0
F F15 1 0.00000000 0.50000000 0.27669800 1.0
F F16 1 0.72330200 0.50000000 0.00000000 1.0
F F17 1 0.77669800 0.00000000 0.00000000 1.0
F F18 1 0.00000000 0.72330200 0.50000000 1.0
F F19 1 0.00000000 0.27669800 0.50000000 1.0
F F20 1 0.00000000 0.00000000 0.22330200 1.0
F F21 1 0.00000000 0.00000000 0.77669800 1.0
F F22 1 0.72330200 0.00000000 0.50000000 1.0
F F23 1 0.77669800 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.22330200 0.50000000 1.0
F F25 1 0.50000000 0.77669800 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.22330200 1.0
F F27 1 0.50000000 0.50000000 0.77669800 1.0
F F28 1 0.22330200 0.50000000 0.50000000 1.0
F F29 1 0.27669800 0.00000000 0.50000000 1.0
F F30 1 0.50000000 0.72330200 0.00000000 1.0
F F31 1 0.50000000 0.27669800 0.00000000 1.0
F F32 1 0.50000000 0.00000000 0.72330200 1.0
F F33 1 0.50000000 0.00000000 0.27669800 1.0
F F34 1 0.22330200 0.00000000 0.00000000 1.0
F F35 1 0.27669800 0.50000000 0.00000000 1.0
| [
[
5.122124328704027,
3.6218888469072086,
8.87177958
],
[
1.7073747762346756,
1.2072962823024025,
2.9572598599999997
],
[
0,
0,
0
],
[
2.4698951808001883,
3.7508184314868473,
4.277983942515441
],
[
4.359603924138516,
1.0783666977227648,
7.55... | [
[
5.122124328704026,
0,
2.9572598599999997
],
[
1.7073747762346767,
4.829185129209612,
2.9572598599999997
],
[
0,
0,
5.91451972
]
] | [
19,
19,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.476383 | 1.1759 | 0 | 225 | 225 | [
"Co",
"F",
"K"
] |
mp-1185397 | mp-1185397 | LiNdAu2 | # generated using pymatgen
data_LiNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00348051
_cell_length_b 5.00348051
_cell_length_c 5.00348051
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdAu2
_chemical_formula_sum 'Li1 Nd1 Au2'
_cell_volume 88.57305822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LiNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07599000
_cell_length_b 7.07599000
_cell_length_c 7.07599000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdAu2
_chemical_formula_sum 'Li4 Nd4 Au8'
_cell_volume 354.29223233
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.8887608193335454,
2.042662364576757,
5.003480509999998
],
[
0,
0,
0
],
[
1.444380409666771,
1.021331182288379,
2.5017402549999987
],
[
4.333141229000319,
3.063993546865136,
7.505220764999999
]
] | [
[
4.3331412290003195,
0,
2.5017402549999996
],
[
1.4443804096667718,
4.085324729153514,
2.501740255
],
[
0,
0,
5.003480509999999
]
] | [
3,
60,
79,
79
] | [
1,
1,
1
] | -0.663594 | 0 | 0.012265 | 225 | 225 | [
"Au",
"Li",
"Nd"
] |
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