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-865515 | mp-865515 | YMgZn2 | # generated using pymatgen
data_YMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83437310
_cell_length_b 4.83437310
_cell_length_c 4.83437310
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgZn2
_chemical_formula_sum 'Y1 Mg1 Zn2'
_cell_volume 79.89240512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83683600
_cell_length_b 6.83683600
_cell_length_c 6.83683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgZn2
_chemical_formula_sum 'Y4 Mg4 Zn8'
_cell_volume 319.56962098
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.791126610648086,
1.9736245535394854,
4.834373099999999
],
[
4.18668991597213,
2.960436830309229,
7.251559649999999
],
[
1.395563305324043,
0.9868122767697429,
2.4171865499999994
]
] | [
[
4.186689915972129,
0,
2.4171865499999994
],
[
1.395563305324044,
3.9472491070789717,
2.4171865499999994
],
[
0,
0,
4.8343731
]
] | [
39,
12,
30,
30
] | [
1,
1,
1
] | -0.350241 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Zn"
] |
mp-1205772 | mp-1205772 | Cs2MnCl6 | # generated using pymatgen
data_Cs2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39029117
_cell_length_b 7.39029117
_cell_length_c 7.39029117
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl6
_chemical_formula_sum 'Cs2 Mn1 Cl6'
_cell_volume 285.41030545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77980400 0.22019600 0.22019600 1
Cl Cl4 1 0.22019600 0.77980400 0.77980400 1
Cl Cl5 1 0.22019600 0.77980400 0.22019600 1
Cl Cl6 1 0.77980400 0.22019600 0.77980400 1
Cl Cl7 1 0.22019600 0.22019600 0.77980400 1
Cl Cl8 1 0.77980400 0.77980400 0.22019600 1
| # generated using pymatgen
data_Cs2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45145000
_cell_length_b 10.45145000
_cell_length_c 10.45145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl6
_chemical_formula_sum 'Cs8 Mn4 Cl24'
_cell_volume 1141.64122261
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.22019600 0.00000000 1.0
Cl Cl13 1 0.00000000 0.77980400 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.72019600 1.0
Cl Cl15 1 0.00000000 0.50000000 0.27980400 1.0
Cl Cl16 1 0.72019600 0.50000000 0.00000000 1.0
Cl Cl17 1 0.77980400 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.72019600 0.50000000 1.0
Cl Cl19 1 0.00000000 0.27980400 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.22019600 1.0
Cl Cl21 1 0.00000000 0.00000000 0.77980400 1.0
Cl Cl22 1 0.72019600 0.00000000 0.50000000 1.0
Cl Cl23 1 0.77980400 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.22019600 0.50000000 1.0
Cl Cl25 1 0.50000000 0.77980400 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.22019600 1.0
Cl Cl27 1 0.50000000 0.50000000 0.77980400 1.0
Cl Cl28 1 0.22019600 0.50000000 0.50000000 1.0
Cl Cl29 1 0.27980400 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.72019600 0.00000000 1.0
Cl Cl31 1 0.50000000 0.27980400 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.72019600 1.0
Cl Cl33 1 0.50000000 0.00000000 0.27980400 1.0
Cl Cl34 1 0.22019600 0.00000000 0.00000000 1.0
Cl Cl35 1 0.27980400 0.50000000 0.00000000 1.0
| [
[
6.400179894583822,
4.525610604274024,
11.085436755000002
],
[
2.1333932981946053,
1.5085368680913431,
3.6951455850000006
],
[
0,
0,
0
],
[
3.072922639573126,
4.705452335540402,
5.322458139469321
],
[
5.460650553205302,
1.3286951368249649,
... | [
[
6.400179894583822,
0,
3.6951455850000015
],
[
2.1333932981946075,
6.0341474723653645,
3.695145585000001
],
[
0,
0,
7.39029117
]
] | [
55,
55,
25,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.864953 | 1.3591 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Mn"
] |
mp-1223105 | mp-1223105 | La4Bi4S8O3F | # generated using pymatgen
data_La4Bi4S8O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.32659595
_cell_length_b 14.32659595
_cell_length_c 14.32659595
_cell_angle_alpha 156.74899831
_cell_angle_beta 156.74899831
_cell_angle_gamma 33.11574474
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Bi4S8O3F
_chemical_formula_sum 'La4 Bi4 S8 O3 F1'
_cell_volume 457.83159854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28750000 0.80913800 0.00000000 1
La La1 1 0.80913800 0.28750000 0.00000000 1
La La2 1 0.19086200 0.19086200 0.47836200 1
La La3 1 0.71250000 0.71250000 0.52163800 1
Bi Bi4 1 0.43800900 0.43800900 0.50038700 1
Bi Bi5 1 0.93762300 0.93762300 0.49961300 1
Bi Bi6 1 0.06237700 0.56199100 0.00000000 1
Bi Bi7 1 0.56199100 0.06237700 0.00000000 1
S S8 1 0.44046000 0.94124600 0.00000000 1
S S9 1 0.94124600 0.44046000 0.00000000 1
S S10 1 0.05875400 0.05875400 0.49921400 1
S S11 1 0.55954000 0.55954000 0.50078600 1
S S12 1 0.34494600 0.34494600 0.50253200 1
S S13 1 0.84241400 0.84241400 0.49746800 1
S S14 1 0.15758600 0.65505400 0.00000000 1
S S15 1 0.65505400 0.15758600 0.00000000 1
O O16 1 0.00000000 0.00000000 0.00000000 1
O O17 1 0.00000000 0.50000000 0.50000000 1
O O18 1 0.50000000 0.00000000 0.50000000 1
F F19 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_La4Bi4S8O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77401600
_cell_length_b 5.77401600
_cell_length_c 27.46501201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Bi4S8O3F
_chemical_formula_sum 'La8 Bi8 S16 O6 F2'
_cell_volume 915.66319738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23918100 0.23918100 0.95168100 1.0
La La1 1 0.76081900 0.76081900 0.95168100 1.0
La La2 1 0.26081900 0.73918100 0.54831900 1.0
La La3 1 0.73918100 0.26081900 0.54831900 1.0
La La4 1 0.73918100 0.73918100 0.45168100 1.0
La La5 1 0.26081900 0.26081900 0.45168100 1.0
La La6 1 0.76081900 0.23918100 0.04831900 1.0
La La7 1 0.23918100 0.76081900 0.04831900 1.0
Bi Bi8 1 0.74980650 0.25019350 0.81218450 1.0
Bi Bi9 1 0.25019350 0.74980650 0.81218450 1.0
Bi Bi10 1 0.75019350 0.75019350 0.68781550 1.0
Bi Bi11 1 0.24980650 0.24980650 0.68781550 1.0
Bi Bi12 1 0.24980650 0.75019350 0.31218450 1.0
Bi Bi13 1 0.75019350 0.24980650 0.31218450 1.0
Bi Bi14 1 0.25019350 0.25019350 0.18781550 1.0
Bi Bi15 1 0.74980650 0.74980650 0.18781550 1.0
S S16 1 0.24960700 0.24960700 0.80914700 1.0
S S17 1 0.75039300 0.75039300 0.80914700 1.0
S S18 1 0.25039300 0.74960700 0.69085300 1.0
S S19 1 0.74960700 0.25039300 0.69085300 1.0
S S20 1 0.74873400 0.25126600 0.90632000 1.0
S S21 1 0.25126600 0.74873400 0.90632000 1.0
S S22 1 0.75126600 0.75126600 0.59368000 1.0
S S23 1 0.24873400 0.24873400 0.59368000 1.0
S S24 1 0.74960700 0.74960700 0.30914700 1.0
S S25 1 0.25039300 0.25039300 0.30914700 1.0
S S26 1 0.75039300 0.24960700 0.19085300 1.0
S S27 1 0.24960700 0.75039300 0.19085300 1.0
S S28 1 0.24873400 0.75126600 0.40632000 1.0
S S29 1 0.75126600 0.24873400 0.40632000 1.0
S S30 1 0.25126600 0.25126600 0.09368000 1.0
S S31 1 0.74873400 0.74873400 0.09368000 1.0
O O32 1 0.00000000 0.00000000 0.00000000 1.0
O O33 1 0.50000000 0.00000000 0.00000000 1.0
O O34 1 0.00000000 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.50000000 0.50000000 1.0
O O36 1 0.00000000 0.50000000 0.50000000 1.0
O O37 1 0.50000000 0.00000000 0.50000000 1.0
F F38 1 0.50000000 0.50000000 0.00000000 1.0
F F39 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.5571531207320548,
1.6245180290203098,
0.715455553288379
],
[
4.382440910618759,
4.572032239879776,
-0.49844238714017913
],
[
0.9088735820676136,
4.025979463224246,
11.891000580618876
],
[
3.9839019221089096,
1.0784652523647806,
11.891000580170532
],
... | [
[
5.655565861697194,
0,
-1.1635443936953427
],
[
-0.23938109393352475,
5.650497492244557,
-1.16354439283585
],
[
0,
0,
14.32659595
]
] | [
57,
57,
57,
57,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.129518 | 0 | 0.01319 | 121 | 121 | [
"Bi",
"F",
"La",
"O",
"S"
] |
mp-961652 | mp-961652 | ZrFeSb | # generated using pymatgen
data_ZrFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37008396
_cell_length_b 4.37008396
_cell_length_c 4.37008396
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeSb
_chemical_formula_sum 'Zr1 Fe1 Sb1'
_cell_volume 59.01390373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ZrFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18023200
_cell_length_b 6.18023200
_cell_length_c 6.18023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeSb
_chemical_formula_sum 'Zr4 Fe4 Sb4'
_cell_volume 236.05561547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.5230691506872662,
1.7840793058535471,
4.370083959999999
],
[
1.2615345753436324,
0.8920396529267732,
2.1850419799999994
],
[
0,
0,
0
]
] | [
[
3.7846037260308982,
0,
2.1850419800000003
],
[
1.2615345753436327,
3.568158611707096,
2.18504198
],
[
0,
0,
4.370083959999999
]
] | [
40,
26,
51
] | [
1,
1,
1
] | -0.50481 | 0 | 0.03417 | 216 | 216 | [
"Zr",
"Fe",
"Sb"
] |
mp-998914 | mp-998914 | K2O | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27014413
_cell_length_b 4.27014413
_cell_length_c 10.17037691
_cell_angle_alpha 77.27749181
_cell_angle_beta 77.27749181
_cell_angle_gamma 60.11632623
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O
_chemical_formula_sum 'K4 O2'
_cell_volume 155.49838926
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88435200 0.88435200 0.33033900 1
K K1 1 0.70598700 0.70598700 0.88876300 1
K K2 1 0.29401300 0.29401300 0.11123700 1
K K3 1 0.11564800 0.11564800 0.66966100 1
O O4 1 0.40906000 0.40906000 0.78437000 1
O O5 1 0.59094000 0.59094000 0.21563000 1
| # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39176799
_cell_length_b 4.27765000
_cell_length_c 10.17037691
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74089613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O
_chemical_formula_sum 'K8 O4'
_cell_volume 310.99677799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11564800 0.00000000 0.33033900 1.0
K K1 1 0.29401300 0.00000000 0.88876300 1.0
K K2 1 0.20598700 0.50000000 0.11123700 1.0
K K3 1 0.38435200 0.50000000 0.66966100 1.0
K K4 1 0.61564800 0.50000000 0.33033900 1.0
K K5 1 0.79401300 0.50000000 0.88876300 1.0
K K6 1 0.70598700 0.00000000 0.11123700 1.0
K K7 1 0.88435200 0.00000000 0.66966100 1.0
O O8 1 0.59094000 0.00000000 0.78437000 1.0
O O9 1 0.90906000 0.50000000 0.21563000 1.0
O O10 1 0.09094000 0.50000000 0.78437000 1.0
O O11 1 0.40906000 0.00000000 0.21563000 1.0
| [
[
0.645877103965463,
0.42450251703249325,
3.155827435746773
],
[
1.8467526727681671,
1.0792167485842759,
8.476761542330145
],
[
0.15533429403001336,
2.591426211367413,
0.7460389812560331
],
[
1.3562098628327157,
3.2461404429191965,
6.066973087839406
],
... | [
[
4.183432957697035,
0,
-0.856165626165693
],
[
-2.1813459908988557,
3.670642959951689,
-0.047337295233743165
],
[
0,
0,
10.126303444985615
]
] | [
19,
19,
19,
19,
8,
8
] | [
1,
1,
1
] | -1.206708 | 0.8692 | 0.041149 | 12 | 12 | [
"K",
"O"
] |
mp-1225641 | mp-1225641 | ErAl7Fe5 | # generated using pymatgen
data_ErAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60725002
_cell_length_b 6.60725002
_cell_length_c 6.60725002
_cell_angle_alpha 135.37592475
_cell_angle_beta 98.38713041
_cell_angle_gamma 98.18722469
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAl7Fe5
_chemical_formula_sum 'Er1 Al7 Fe5'
_cell_volume 187.44801964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00456000 0.00000000 0.00456000 1
Al Al1 1 0.66029100 0.00000000 0.66029100 1
Al Al2 1 0.33869400 0.00000000 0.33869400 1
Al Al3 1 0.33390000 0.34234200 0.99155800 1
Al Al4 1 0.64921600 0.65765800 0.99155800 1
Al Al5 1 0.77460900 0.50000000 0.27460900 1
Al Al6 1 0.79467700 0.28993800 0.50473900 1
Al Al7 1 0.21480100 0.71006200 0.50473900 1
Fe Fe8 1 0.49930100 0.49777500 0.49564500 1
Fe Fe9 1 0.49930100 0.00365600 0.00152600 1
Fe Fe10 1 0.99787000 0.99634400 0.49564500 1
Fe Fe11 1 0.99787000 0.50222500 0.00152600 1
Fe Fe12 1 0.23490900 0.50000000 0.73490900 1
| # generated using pymatgen
data_ErAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01689200
_cell_length_b 8.63575000
_cell_length_c 8.65318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAl7Fe5
_chemical_formula_sum 'Er2 Al14 Fe10'
_cell_volume 374.89603910
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00456000 0.00000000 1.0
Er Er1 1 0.50000000 0.50456000 0.50000000 1.0
Al Al2 1 0.00000000 0.66029100 0.00000000 1.0
Al Al3 1 0.00000000 0.33869400 0.00000000 1.0
Al Al4 1 0.50000000 0.49155800 0.84234200 1.0
Al Al5 1 0.50000000 0.49155800 0.15765800 1.0
Al Al6 1 0.50000000 0.77460900 0.00000000 1.0
Al Al7 1 0.00000000 0.50473900 0.28993800 1.0
Al Al8 1 0.00000000 0.50473900 0.71006200 1.0
Al Al9 1 0.50000000 0.16029100 0.50000000 1.0
Al Al10 1 0.50000000 0.83869400 0.50000000 1.0
Al Al11 1 0.00000000 0.99155800 0.34234200 1.0
Al Al12 1 0.00000000 0.99155800 0.65765800 1.0
Al Al13 1 0.00000000 0.27460900 0.50000000 1.0
Al Al14 1 0.50000000 0.00473900 0.78993800 1.0
Al Al15 1 0.50000000 0.00473900 0.21006200 1.0
Fe Fe16 1 0.25294050 0.74858550 0.75071550 1.0
Fe Fe17 1 0.74705950 0.74858550 0.75071550 1.0
Fe Fe18 1 0.25294050 0.74858550 0.24928450 1.0
Fe Fe19 1 0.74705950 0.74858550 0.24928450 1.0
Fe Fe20 1 0.50000000 0.23490900 0.00000000 1.0
Fe Fe21 1 0.75294050 0.24858550 0.25071550 1.0
Fe Fe22 1 0.24705950 0.24858550 0.25071550 1.0
Fe Fe23 1 0.75294050 0.24858550 0.74928450 1.0
Fe Fe24 1 0.24705950 0.24858550 0.74928450 1.0
Fe Fe25 1 0.00000000 0.73490900 0.50000000 1.0
| [
[
2.335880106515402,
6.084679376357292,
7.522442446231616
],
[
3.854525453064147,
2.0764891367264324,
3.8218172502010086
],
[
3.109720361473179,
4.042267720466664,
5.636753498705128
],
[
5.417780329992012,
2.1441856569518176,
6.61973785795921
],
[
... | [
[
4.641277172947342,
0,
1.904665728131194
],
[
2.325319338791652,
6.112552616287564,
0.9409268369791625
],
[
0,
0,
6.60725002
]
] | [
68,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.399019 | 0 | 0.012789 | 44 | 44 | [
"Al",
"Er",
"Fe"
] |
mp-1865 | mp-1865 | UN | # generated using pymatgen
data_UN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44553194
_cell_length_b 3.44553194
_cell_length_c 3.44553194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN
_chemical_formula_sum 'U1 N1'
_cell_volume 28.92369964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_UN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87271800
_cell_length_b 4.87271800
_cell_length_c 4.87271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN
_chemical_formula_sum 'U4 N4'
_cell_volume 115.69479849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.00000000 1.0
N N5 1 0.00000000 0.00000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.50000000 1.0
N N7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.9892787930604534,
1.4066325242436375,
3.4455319399999995
]
] | [
[
2.9839181895906806,
0,
1.7227659699999995
],
[
0.994639396530226,
2.8132650484872745,
1.7227659700000002
],
[
0,
0,
3.4455319399999995
]
] | [
92,
7
] | [
1,
1,
1
] | -1.490056 | 0 | 0 | 225 | 225 | [
"U",
"N"
] |
mp-862338 | mp-862338 | Sc2CuRu | # generated using pymatgen
data_Sc2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57909199
_cell_length_b 4.57909199
_cell_length_c 4.57909199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuRu
_chemical_formula_sum 'Sc2 Cu1 Ru1'
_cell_volume 67.89270428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47581400
_cell_length_b 6.47581400
_cell_length_c 6.47581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuRu
_chemical_formula_sum 'Sc8 Cu4 Ru4'
_cell_volume 271.57081657
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 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
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
| [
[
3.9656099896058388,
2.8041097151914034,
6.868637985000001
],
[
1.3218699965352796,
0.9347032383971343,
2.289545995
],
[
2.6437399930705587,
1.8694064767942695,
4.57909199
],
[
0,
0,
0
]
] | [
[
3.9656099896058388,
0,
2.2895459950000006
],
[
1.3218699965352798,
3.7388129535885373,
2.2895459950000006
],
[
0,
0,
4.57909199
]
] | [
21,
21,
29,
44
] | [
1,
1,
1
] | -0.471431 | 0 | 0 | 225 | 225 | [
"Sc",
"Cu",
"Ru"
] |
mp-1217407 | mp-1217407 | Tc3Os | # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76439003
_cell_length_b 2.76439003
_cell_length_c 8.76812500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Os
_chemical_formula_sum 'Tc3 Os1'
_cell_volume 58.02778550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.66666700 0.33333300 0.50000000 1
Tc Tc1 1 0.33333300 0.66666700 0.24900000 1
Tc Tc2 1 0.33333300 0.66666700 0.75100000 1
Os Os3 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76439003
_cell_length_b 2.76439003
_cell_length_c 8.76812500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Os
_chemical_formula_sum 'Tc3 Os1'
_cell_volume 58.02778593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.66666667 0.33333333 0.50000000 1.0
Tc Tc1 1 0.33333333 0.66666667 0.24900000 1.0
Tc Tc2 1 0.33333333 0.66666667 0.75100000 1.0
Os Os3 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
-9.534739664597482e-16,
1.5960213336749296,
4.3840625
],
[
1.3821950001667713,
0.7980106668374648,
6.5848618750000005
],
[
1.3821950001667713,
0.7980106668374648,
2.1832631250000003
],
[
-9.534739664597482e-16,
1.5960213336749296,
3.7387603131379183e-16
... | [
[
2.7643900003335435,
0,
7.830879537579401e-16
],
[
-1.3821950001667727,
2.3940320005123943,
1.6927007009171778e-16
],
[
0,
0,
8.768125
]
] | [
43,
43,
43,
76
] | [
1,
1,
1
] | -0.036977 | 0 | 0.018505 | 187 | 187 | [
"Os",
"Tc"
] |
mp-1207987 | mp-1207987 | Tm5BiPd2 | # generated using pymatgen
data_Tm5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79328466
_cell_length_b 8.79328466
_cell_length_c 8.79328466
_cell_angle_alpha 128.24656275
_cell_angle_beta 128.24656275
_cell_angle_gamma 76.22594540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5BiPd2
_chemical_formula_sum 'Tm10 Bi2 Pd4'
_cell_volume 407.58363021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1
Tm Tm2 1 0.79429500 0.29429500 0.80999200 1
Tm Tm3 1 0.20570500 0.70570500 0.19000800 1
Tm Tm4 1 0.48430300 0.98430300 0.19000800 1
Tm Tm5 1 0.29429500 0.48430300 0.50000000 1
Tm Tm6 1 0.01569700 0.20570500 0.50000000 1
Tm Tm7 1 0.51569700 0.01569700 0.80999200 1
Tm Tm8 1 0.70570500 0.51569700 0.50000000 1
Tm Tm9 1 0.98430300 0.79429500 0.50000000 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13907900 0.63907900 0.77815900 1
Pd Pd13 1 0.86092100 0.36092100 0.22184100 1
Pd Pd14 1 0.63907900 0.86092100 0.50000000 1
Pd Pd15 1 0.36092100 0.13907900 0.50000000 1
| # generated using pymatgen
data_Tm5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67541600
_cell_length_b 7.67541600
_cell_length_c 13.83702999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5BiPd2
_chemical_formula_sum 'Tm20 Bi4 Pd8'
_cell_volume 815.16725903
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.65499600 0.15499600 0.36070100 1.0
Tm Tm3 1 0.84500400 0.34500400 0.13929900 1.0
Tm Tm4 1 0.34500400 0.84500400 0.36070100 1.0
Tm Tm5 1 0.15499600 0.34500400 0.36070100 1.0
Tm Tm6 1 0.65499600 0.84500400 0.13929900 1.0
Tm Tm7 1 0.15499600 0.65499600 0.13929900 1.0
Tm Tm8 1 0.34500400 0.15499600 0.13929900 1.0
Tm Tm9 1 0.84500400 0.65499600 0.36070100 1.0
Tm Tm10 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm11 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.15499600 0.65499600 0.86070100 1.0
Tm Tm13 1 0.34500400 0.84500400 0.63929900 1.0
Tm Tm14 1 0.84500400 0.34500400 0.86070100 1.0
Tm Tm15 1 0.65499600 0.84500400 0.86070100 1.0
Tm Tm16 1 0.15499600 0.34500400 0.63929900 1.0
Tm Tm17 1 0.65499600 0.15499600 0.63929900 1.0
Tm Tm18 1 0.84500400 0.65499600 0.63929900 1.0
Tm Tm19 1 0.34500400 0.15499600 0.86070100 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd24 1 0.63907950 0.13907950 0.00000000 1.0
Pd Pd25 1 0.86092050 0.36092050 0.50000000 1.0
Pd Pd26 1 0.63907950 0.86092050 0.50000000 1.0
Pd Pd27 1 0.36092050 0.13907950 0.50000000 1.0
Pd Pd28 1 0.13907950 0.63907950 0.50000000 1.0
Pd Pd29 1 0.36092050 0.86092050 0.00000000 1.0
Pd Pd30 1 0.13907950 0.36092050 0.00000000 1.0
Pd Pd31 1 0.86092050 0.63907950 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.6404668966672293,
3.355976978927868,
-3.3498296139621555
],
[
3.8858737690953804,
6.606596416579273,
-3.5082087318970765
],
[
1.395060024239078,
0.10535754127646223,
5.601834163972763
],
[
2.866317617194472,
1.9752944900271543,... | [
[
6.905841893420844,
0,
-3.3498296146469095
],
[
-1.6249081000863834,
6.711953957855735,
-3.3498296132774046
],
[
0,
0,
8.79328466
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.706779 | 0 | 0 | 140 | 140 | [
"Bi",
"Pd",
"Tm"
] |
mp-1239124 | mp-1239124 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15543779
_cell_length_b 6.08156160
_cell_length_c 5.95362075
_cell_angle_alpha 92.72278084
_cell_angle_beta 89.99806957
_cell_angle_gamma 90.00046963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 258.78668009
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24999900 0.49999400 0.49999700 1
Zr Zr1 1 0.75000200 0.49999300 0.49999800 1
Cr Cr2 1 0.99997600 0.00004600 0.49995400 1
Cr Cr3 1 0.49999600 0.99995700 0.50007300 1
Cu Cu4 1 0.99999800 0.99998300 0.99999700 1
Cu Cu5 1 0.50000200 0.99998500 0.00002200 1
S S6 1 0.00000500 0.30899500 0.25321900 1
S S7 1 0.50000800 0.30889400 0.25326500 1
S S8 1 0.25004600 0.84084000 0.26174000 1
S S9 1 0.74997200 0.84083600 0.26174600 1
S S10 1 0.25003700 0.15918000 0.73827300 1
S S11 1 0.74996500 0.15918200 0.73827300 1
S S12 1 0.50000000 0.69106900 0.74674200 1
S S13 1 0.99999500 0.69104700 0.74670200 1
| # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95362075
_cell_length_b 3.57771889
_cell_length_c 6.08156160
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.72278084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr1 Cr1 Cu1 S4'
_cell_volume 129.39334032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
S S3 1 0.24675550 0.00000000 0.19104900 1.0
S S4 1 0.23825450 0.50000000 0.65915550 1.0
S S5 1 0.76174550 0.50000000 0.34084450 1.0
S S6 1 0.75324450 0.00000000 0.80895100 1.0
| [
[
3.121242298893904,
3.037384408648934,
1.7889775115575464
],
[
3.121248541410757,
3.0373904833448555,
5.366717873121355
],
[
3.2654193236733877,
6.074416484934454,
7.155416191803626
],
[
2.9772574101574665,
0.00026121192460013134,
3.5777905858007246
],
... | [
[
5.953620746620799,
0,
0.00020059153047323583
],
[
0.2888961061382149,
6.074695920946818,
0.00004984806557185319
],
[
0,
0,
7.15543779
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.193839 | 0.1797 | 0.064974 | 10 | 10 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1187967 | mp-1187967 | Yb5Mg | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18782262
_cell_length_b 7.18782262
_cell_length_c 7.18782316
_cell_angle_alpha 53.57105371
_cell_angle_beta 53.57105371
_cell_angle_gamma 53.57105300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb5 Mg1'
_cell_volume 223.09703667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84006100 0.50000000 0.15993900 1
Yb Yb1 1 0.50000000 0.15993900 0.84006100 1
Yb Yb2 1 0.15993900 0.84006100 0.50000000 1
Yb Yb3 1 0.66545100 0.66545100 0.66545100 1
Yb Yb4 1 0.33454900 0.33454900 0.33454900 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47841416
_cell_length_b 6.47841416
_cell_length_c 18.41395170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb15 Mg3'
_cell_volume 669.29109794
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00672767 0.67339433 0.83333333 1.0
Yb Yb1 1 0.66666667 0.99327233 0.83333333 1.0
Yb Yb2 1 0.32660567 0.33333333 0.83333333 1.0
Yb Yb3 1 0.66666667 0.33333333 0.99878433 1.0
Yb Yb4 1 0.66666667 0.33333333 0.66788233 1.0
Yb Yb5 1 0.67339433 0.00672767 0.16666667 1.0
Yb Yb6 1 0.33333333 0.32660567 0.16666667 1.0
Yb Yb7 1 0.99327233 0.66666667 0.16666667 1.0
Yb Yb8 1 0.33333333 0.66666667 0.33211767 1.0
Yb Yb9 1 0.33333333 0.66666667 0.00121567 1.0
Yb Yb10 1 0.34006100 0.34006100 0.50000000 1.0
Yb Yb11 1 0.00000000 0.65993900 0.50000000 1.0
Yb Yb12 1 0.65993900 1.00000000 0.50000000 1.0
Yb Yb13 1 0.00000000 0.00000000 0.66545100 1.0
Yb Yb14 1 0.00000000 1.00000000 0.33454900 1.0
Mg Mg15 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg16 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg17 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
4.7017407880423825,
4.508511236979332,
7.506234625050551
],
[
2.0023349764902845,
2.6834427720006833,
5.520610855650597
],
[
5.20293126458313,
0.8583743070220342,
6.513422740350574
],
[
5.282353156354758,
3.571399352141254,
3.9117972333974187
],
[
... | [
[
5.783278195818735,
0,
2.919511160350574
],
[
2.154726490258464,
5.3668855440013665,
2.919511160350574
],
[
0,
0,
7.18782316
]
] | [
70,
70,
70,
70,
70,
12
] | [
1,
1,
1
] | 0.022073 | 0 | 0.043196 | 155 | 155 | [
"Mg",
"Yb"
] |
mp-542569 | mp-542569 | AlRu | # generated using pymatgen
data_AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00545700
_cell_length_b 3.00545700
_cell_length_c 3.00545700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRu
_chemical_formula_sum 'Al1 Ru1'
_cell_volume 27.14760717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00545700
_cell_length_b 3.00545700
_cell_length_c 3.00545700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRu
_chemical_formula_sum 'Al1 Ru1'
_cell_volume 27.14760717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.5027285,
1.5027285,
1.5027285000000001
]
] | [
[
3.005457,
0,
1.8403116475125033e-16
],
[
-1.8403116475125033e-16,
3.005457,
1.8403116475125033e-16
],
[
0,
0,
3.005457
]
] | [
13,
44
] | [
1,
1,
1
] | -0.673477 | 0 | 0 | 221 | 221 | [
"Al",
"Ru"
] |
mp-7191 | mp-7191 | Sr3GaN3 | # generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62718031
_cell_length_b 7.62718031
_cell_length_c 5.44643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaN3
_chemical_formula_sum 'Sr6 Ga2 N6'
_cell_volume 274.39160021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64223600 0.71340700 0.75000000 1
Sr Sr1 1 0.92882800 0.64223600 0.25000000 1
Sr Sr2 1 0.71340700 0.07117200 0.25000000 1
Sr Sr3 1 0.28659300 0.92882800 0.75000000 1
Sr Sr4 1 0.07117200 0.35776400 0.75000000 1
Sr Sr5 1 0.35776400 0.28659300 0.25000000 1
Ga Ga6 1 0.33333300 0.66666700 0.25000000 1
Ga Ga7 1 0.66666700 0.33333300 0.75000000 1
N N8 1 0.90491000 0.59843600 0.75000000 1
N N9 1 0.30647400 0.90491000 0.25000000 1
N N10 1 0.59843600 0.69352600 0.25000000 1
N N11 1 0.40156400 0.30647400 0.75000000 1
N N12 1 0.69352600 0.09509000 0.75000000 1
N N13 1 0.09509000 0.40156400 0.25000000 1
| # generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62718031
_cell_length_b 7.62718031
_cell_length_c 5.44643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaN3
_chemical_formula_sum 'Sr6 Ga2 N6'
_cell_volume 274.39160753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64223600 0.71340700 0.75000000 1.0
Sr Sr1 1 0.92882900 0.64223600 0.25000000 1.0
Sr Sr2 1 0.71340700 0.07117100 0.25000000 1.0
Sr Sr3 1 0.28659300 0.92882900 0.75000000 1.0
Sr Sr4 1 0.07117100 0.35776400 0.75000000 1.0
Sr Sr5 1 0.35776400 0.28659300 0.25000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.75000000 1.0
N N8 1 0.90491000 0.59843600 0.75000000 1.0
N N9 1 0.30647400 0.90491000 0.25000000 1.0
N N10 1 0.59843600 0.69352600 0.25000000 1.0
N N11 1 0.40156400 0.30647400 0.75000000 1.0
N N12 1 0.69352600 0.09509000 0.75000000 1.0
N N13 1 0.09509000 0.40156400 0.25000000 1.0
| [
[
1.3616082500000015,
2.3631499000956535,
-0.8215311065971452
],
[
4.08482475,
0.4701146696973637,
5.169870634320503
],
[
4.084824750000001,
1.8930418357300158,
1.6357900098531297
],
[
1.3616082500000017,
4.712289891597646,
2.1778004575686465
],
[
... | [
[
5.446433,
0,
3.334978370110258e-16
],
[
2.5288966297275767e-15,
6.605331727327662,
-3.8135898425782235
],
[
0,
0,
7.627180309999999
]
] | [
38,
38,
38,
38,
38,
38,
31,
31,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.789118 | 0.5794 | 0 | 176 | 176 | [
"Sr",
"Ga",
"N"
] |
mp-1185280 | mp-1185280 | Li3Te | # generated using pymatgen
data_Li3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23006427
_cell_length_b 6.23006427
_cell_length_c 4.56267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Te
_chemical_formula_sum 'Li6 Te2'
_cell_volume 153.36816017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16678900 0.33357900 0.25000000 1
Li Li1 1 0.66642100 0.83321100 0.25000000 1
Li Li2 1 0.16678900 0.83321100 0.25000000 1
Li Li3 1 0.83321100 0.66642100 0.75000000 1
Li Li4 1 0.33357900 0.16678900 0.75000000 1
Li Li5 1 0.83321100 0.16678900 0.75000000 1
Te Te6 1 0.33333300 0.66666700 0.75000000 1
Te Te7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Li3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23006427
_cell_length_b 6.23006427
_cell_length_c 4.56267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Te
_chemical_formula_sum 'Li6 Te2'
_cell_volume 153.36816469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16678950 0.33357900 0.25000000 1.0
Li Li1 1 0.66642100 0.83321050 0.25000000 1.0
Li Li2 1 0.16678950 0.83321050 0.25000000 1.0
Li Li3 1 0.83321050 0.66642100 0.75000000 1.0
Li Li4 1 0.33357900 0.16678950 0.75000000 1.0
Li Li5 1 0.83321050 0.16678950 0.75000000 1.0
Te Te6 1 0.33333333 0.66666667 0.75000000 1.0
Te Te7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
3.4220062500000017,
4.495501439016943,
-1.5563663978120863
],
[
3.422006250000001,
1.7997900586116042,
0.000003204242960246679
],
[
3.4220062500000017,
4.495501439016943,
1.5563730735365537
],
[
1.1406687500000003,
0.8998923316089174,
4.671398800247461
... | [
[
4.562675,
0,
2.7938326671498244e-16
],
[
2.065663570860361e-15,
5.395393770625859,
-3.1150318675646216
],
[
0,
0,
6.230064269999999
]
] | [
3,
3,
3,
3,
3,
3,
52,
52
] | [
1,
1,
1
] | -0.814819 | 0 | 0.068736 | 194 | 194 | [
"Li",
"Te"
] |
mp-1208762 | mp-1208762 | Sr2MnTeO6 | # generated using pymatgen
data_Sr2MnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77006200
_cell_length_b 5.76907094
_cell_length_c 8.11836490
_cell_angle_alpha 90.17786256
_cell_angle_beta 90.00017994
_cell_angle_gamma 89.99980155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnTeO6
_chemical_formula_sum 'Sr4 Mn2 Te2 O12'
_cell_volume 270.24199258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52421500 0.99520900 0.75033700 1
Sr Sr1 1 0.47570000 0.00477800 0.24965000 1
Sr Sr2 1 0.02431300 0.50479200 0.74964300 1
Sr Sr3 1 0.97581600 0.49523300 0.25033300 1
Mn Mn4 1 0.49981200 0.50007600 0.00018500 1
Mn Mn5 1 0.00008800 0.00000100 0.50002100 1
Te Te6 1 0.99995600 0.99999600 0.99997400 1
Te Te7 1 0.50004700 0.49996500 0.50002600 1
O O8 1 0.79236700 0.73468400 0.96651600 1
O O9 1 0.20774800 0.26531700 0.03343200 1
O O10 1 0.29226000 0.76532900 0.53344600 1
O O11 1 0.70765200 0.23469700 0.46652000 1
O O12 1 0.98789400 0.06373300 0.76296600 1
O O13 1 0.01211300 0.93629200 0.23706700 1
O O14 1 0.48790800 0.43627400 0.73700000 1
O O15 1 0.51210200 0.56369400 0.26290100 1
O O16 1 0.26721800 0.79496400 0.96583800 1
O O17 1 0.73285000 0.20497300 0.03414900 1
O O18 1 0.76715200 0.70500500 0.53415400 1
O O19 1 0.23279000 0.29498700 0.46584300 1
| # generated using pymatgen
data_Sr2MnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76907094
_cell_length_b 5.77006200
_cell_length_c 9.94481007
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28012989
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnTeO6
_chemical_formula_sum 'Sr4 Mn2 Te2 O12'
_cell_volume 270.24199254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24493650 0.47578500 0.24976600 1.0
Sr Sr1 1 0.75506350 0.52421500 0.75023400 1.0
Sr Sr2 1 0.75506350 0.97578500 0.25023400 1.0
Sr Sr3 1 0.24493650 0.02421500 0.74976600 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Te Te6 1 0.00000000 0.00000000 0.00000000 1.0
Te Te7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.76823250 0.20763300 0.03358700 1.0
O O9 1 0.23176750 0.79236700 0.96641300 1.0
O O10 1 0.23176750 0.70763300 0.46641300 1.0
O O11 1 0.76823250 0.29236700 0.53358700 1.0
O O12 1 0.30083150 0.01210600 0.23713700 1.0
O O13 1 0.69916850 0.98789400 0.76286300 1.0
O O14 1 0.69916850 0.51210600 0.26286300 1.0
O O15 1 0.30083150 0.48789400 0.73713700 1.0
O O16 1 0.82919050 0.73278200 0.03426500 1.0
O O17 1 0.17080950 0.26721800 0.96573500 1.0
O O18 1 0.17080950 0.23278200 0.46573500 1.0
O O19 1 0.82919050 0.76721800 0.53426500 1.0
| [
[
0.027648967647236795,
2.7453089486400866,
2.026760913081447
],
[
5.741489103580327,
3.025243506567036,
6.073782345345874
],
[
2.8568957612420585,
5.629774482532656,
2.023603207385484
],
[
2.9120230820812543,
0.13954317940648003,
6.0770300374690045
],
... | [
[
5.769043142909062,
0,
-0.017908824819366162
],
[
0.000019929063672746012,
5.770061999937128,
-0.000018121141992784916
],
[
0,
0,
8.1183649
]
] | [
38,
38,
38,
38,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512326 | 1.4692 | 0 | 14 | 14 | [
"Mn",
"O",
"Sr",
"Te"
] |
mp-1223934 | mp-1223934 | HoUTe4 | # generated using pymatgen
data_HoUTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97362034
_cell_length_b 7.97362034
_cell_length_c 7.97362034
_cell_angle_alpha 149.49308888
_cell_angle_beta 135.06187875
_cell_angle_gamma 55.28895705
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoUTe4
_chemical_formula_sum 'Ho1 U1 Te4'
_cell_volume 180.61762933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13850200 0.13850200 0.00000000 1
U U1 1 0.86289000 0.86289000 0.00000000 1
Te Te2 1 0.70487100 0.20487100 0.50000000 1
Te Te3 1 0.29663100 0.79663100 0.50000000 1
Te Te4 1 0.75081300 0.49855300 0.25226000 1
Te Te5 1 0.24629400 0.49855300 0.74774000 1
| # generated using pymatgen
data_HoUTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19555000
_cell_length_b 6.09478800
_cell_length_c 14.12676200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoUTe4
_chemical_formula_sum 'Ho2 U2 Te8'
_cell_volume 361.23525895
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.36149800 1.0
Ho Ho1 1 0.00000000 0.00000000 0.86149800 1.0
U U2 1 0.00000000 0.00000000 0.13711000 1.0
U U3 1 0.50000000 0.50000000 0.63711000 1.0
Te Te4 1 0.50000000 0.00000000 0.29512900 1.0
Te Te5 1 0.00000000 0.50000000 0.20336900 1.0
Te Te6 1 0.50000000 0.75226000 0.00144700 1.0
Te Te7 1 0.50000000 0.24774000 0.00144700 1.0
Te Te8 1 0.00000000 0.50000000 0.79512900 1.0
Te Te9 1 0.50000000 0.00000000 0.70336900 1.0
Te Te10 1 0.00000000 0.25226000 0.50144700 1.0
Te Te11 1 0.00000000 0.74774000 0.50144700 1.0
| [
[
2.939902228109057,
4.821093013170491,
2.807253949140601
],
[
0.46789428936112837,
0.7672914656050341,
1.715808595938782
],
[
3.031014965997036,
1.65159334076689,
3.141372192729683
],
[
0.3764061713270628,
3.936175558829754,
1.3803138010729625
],
[
... | [
[
4.047746893195149,
0,
-1.1038047373007014
],
[
-0.6352001106035976,
5.596174353475563,
-2.3293334269179495
],
[
0,
0,
7.973620340000001
]
] | [
67,
92,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.217858 | 0 | 0 | 44 | 44 | [
"Ho",
"Te",
"U"
] |
mp-14883 | mp-14883 | Ba4Zr3S10 | # generated using pymatgen
data_Ba4Zr3S10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.31442651
_cell_length_b 18.31442651
_cell_length_c 18.31442651
_cell_angle_alpha 164.15441026
_cell_angle_beta 164.15441026
_cell_angle_gamma 22.48164556
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Zr3S10
_chemical_formula_sum 'Ba4 Zr3 S10'
_cell_volume 457.89876390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43263600 0.43263600 0.00000000 1
Ba Ba1 1 0.56736400 0.56736400 0.00000000 1
Ba Ba2 1 0.30028100 0.30028100 0.00000000 1
Ba Ba3 1 0.69971900 0.69971900 0.00000000 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.85682900 0.85682900 0.00000000 1
Zr Zr6 1 0.14317100 0.14317100 0.00000000 1
S S7 1 0.36059600 0.86059600 0.50000000 1
S S8 1 0.13940400 0.63940400 0.50000000 1
S S9 1 0.63940400 0.13940400 0.50000000 1
S S10 1 0.86059600 0.36059600 0.50000000 1
S S11 1 0.50000000 0.00000000 0.50000000 1
S S12 1 0.00000000 0.50000000 0.50000000 1
S S13 1 0.21310900 0.21310900 0.00000000 1
S S14 1 0.92950300 0.92950300 0.00000000 1
S S15 1 0.07049700 0.07049700 0.00000000 1
S S16 1 0.78689100 0.78689100 0.00000000 1
| # generated using pymatgen
data_Ba4Zr3S10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04887000
_cell_length_b 5.04887000
_cell_length_c 35.92618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Zr3S10
_chemical_formula_sum 'Ba8 Zr6 S20'
_cell_volume 915.79752785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56736400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.93263600 1.0
Ba Ba2 1 0.00000000 0.00000000 0.69971900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.80028100 1.0
Ba Ba4 1 0.50000000 0.50000000 0.06736400 1.0
Ba Ba5 1 0.00000000 0.00000000 0.43263600 1.0
Ba Ba6 1 0.50000000 0.50000000 0.19971900 1.0
Ba Ba7 1 0.00000000 0.00000000 0.30028100 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.50000000 0.50000000 0.64317100 1.0
Zr Zr10 1 0.00000000 0.00000000 0.85682900 1.0
Zr Zr11 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr12 1 0.00000000 0.00000000 0.14317100 1.0
Zr Zr13 1 0.50000000 0.50000000 0.35682900 1.0
S S14 1 0.00000000 0.50000000 0.63940400 1.0
S S15 1 0.00000000 0.50000000 0.86059600 1.0
S S16 1 0.50000000 0.00000000 0.86059600 1.0
S S17 1 0.50000000 0.00000000 0.63940400 1.0
S S18 1 0.50000000 0.00000000 0.00000000 1.0
S S19 1 0.00000000 0.50000000 0.00000000 1.0
S S20 1 0.00000000 0.00000000 0.78689100 1.0
S S21 1 0.50000000 0.50000000 0.57049700 1.0
S S22 1 0.00000000 0.00000000 0.92950300 1.0
S S23 1 0.50000000 0.50000000 0.71310900 1.0
S S24 1 0.50000000 0.00000000 0.13940400 1.0
S S25 1 0.50000000 0.00000000 0.36059600 1.0
S S26 1 0.00000000 0.50000000 0.36059600 1.0
S S27 1 0.00000000 0.50000000 0.13940400 1.0
S S28 1 0.00000000 0.50000000 0.50000000 1.0
S S29 1 0.50000000 0.00000000 0.50000000 1.0
S S30 1 0.50000000 0.50000000 0.28689100 1.0
S S31 1 0.00000000 0.00000000 0.07049700 1.0
S S32 1 0.50000000 0.50000000 0.42950300 1.0
S S33 1 0.00000000 0.00000000 0.21310900 1.0
| [
[
2.121571951492664,
2.1630671151198553,
15.244792406895188
],
[
2.7822547099332553,
2.836671961424527,
1.677775708829871
],
[
1.4725259737196366,
1.5013266496438236,
10.580999983207347
],
[
3.431300687706283,
3.498412426900558,
6.341568132517711
],
[
... | [
[
5.000677037055846,
0,
-0.6959291970824742
],
[
-0.0968503756299268,
4.999739076544382,
-0.6959291971924678
],
[
0,
0,
18.31442651
]
] | [
56,
56,
56,
56,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.108679 | 0.5996 | 0.029016 | 139 | 139 | [
"Ba",
"S",
"Zr"
] |
mp-865707 | mp-865707 | TiSnRh2 | # generated using pymatgen
data_TiSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50060314
_cell_length_b 4.50060314
_cell_length_c 4.50060314
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSnRh2
_chemical_formula_sum 'Ti1 Sn1 Rh2'
_cell_volume 64.46101785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TiSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36481400
_cell_length_b 6.36481400
_cell_length_c 6.36481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSnRh2
_chemical_formula_sum 'Ti4 Sn4 Rh8'
_cell_volume 257.84407134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.5984244343946754,
1.8373635379612925,
4.500603139999999
],
[
3.8976366515920122,
2.7560453069419397,
6.7509047099999995
],
[
1.2992122171973373,
0.9186817689806462,
2.2503015699999986
]
] | [
[
3.8976366515920122,
0,
2.2503015700000004
],
[
1.2992122171973373,
3.6747270759225867,
2.25030157
],
[
0,
0,
4.500603139999999
]
] | [
22,
50,
45,
45
] | [
1,
1,
1
] | -0.656581 | 0 | 0 | 225 | 225 | [
"Ti",
"Sn",
"Rh"
] |
mp-580541 | mp-580541 | Cs2NaSmCl6 | # generated using pymatgen
data_Cs2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79214278
_cell_length_b 7.79214278
_cell_length_c 7.79214278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaSmCl6
_chemical_formula_sum 'Cs2 Na1 Sm1 Cl6'
_cell_volume 334.54589675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75474100 0.24525900 0.24525900 1
Cl Cl5 1 0.24525900 0.24525900 0.75474100 1
Cl Cl6 1 0.24525900 0.75474100 0.75474100 1
Cl Cl7 1 0.24525900 0.75474100 0.24525900 1
Cl Cl8 1 0.75474100 0.24525900 0.75474100 1
Cl Cl9 1 0.75474100 0.75474100 0.24525900 1
| # generated using pymatgen
data_Cs2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01975400
_cell_length_b 11.01975400
_cell_length_c 11.01975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaSmCl6
_chemical_formula_sum 'Cs8 Na4 Sm4 Cl24'
_cell_volume 1338.18358678
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24525900 0.00000000 1.0
Cl Cl17 1 0.74525900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75474100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74525900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25474100 1.0
Cl Cl21 1 0.75474100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74525900 0.50000000 1.0
Cl Cl23 1 0.74525900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25474100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24525900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75474100 1.0
Cl Cl27 1 0.75474100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24525900 0.50000000 1.0
Cl Cl29 1 0.24525900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75474100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24525900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75474100 1.0
Cl Cl33 1 0.25474100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74525900 0.00000000 1.0
Cl Cl35 1 0.24525900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25474100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74525900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25474100 1.0
Cl Cl39 1 0.25474100 0.50000000 0.00000000 1.0
| [
[
2.2493978657984988,
1.5905644844926663,
3.8960713900000004
],
[
6.748193597395496,
4.771693453477999,
11.688214170000002
],
[
4.4987957315969975,
3.1811289689853326,
7.792142780000001
],
[
0,
0,
0
],
[
3.3527680081342455,
4.801856918361917,
... | [
[
6.748193597395498,
0,
3.896071390000001
],
[
2.2493978657984974,
6.362257937970665,
3.896071390000002
],
[
0,
0,
7.792142779999999
]
] | [
55,
55,
11,
62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.489006 | 5.1087 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"Sm"
] |
mp-1208004 | mp-1208004 | Tm5Ir3 | # generated using pymatgen
data_Tm5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25842762
_cell_length_b 8.25842762
_cell_length_c 6.08927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Ir3
_chemical_formula_sum 'Tm10 Ir6'
_cell_volume 359.65896891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Tm Tm1 1 0.66666700 0.33333300 0.00000000 1
Tm Tm2 1 0.66666700 0.33333300 0.50000000 1
Tm Tm3 1 0.33333300 0.66666700 0.50000000 1
Tm Tm4 1 0.26491900 0.00000000 0.25000000 1
Tm Tm5 1 0.73508100 0.00000000 0.75000000 1
Tm Tm6 1 0.00000000 0.26491900 0.25000000 1
Tm Tm7 1 0.00000000 0.73508100 0.75000000 1
Tm Tm8 1 0.73508100 0.73508100 0.25000000 1
Tm Tm9 1 0.26491900 0.26491900 0.75000000 1
Ir Ir10 1 0.61273400 0.00000000 0.25000000 1
Ir Ir11 1 0.38726600 0.00000000 0.75000000 1
Ir Ir12 1 0.00000000 0.61273400 0.25000000 1
Ir Ir13 1 0.00000000 0.38726600 0.75000000 1
Ir Ir14 1 0.38726600 0.38726600 0.25000000 1
Ir Ir15 1 0.61273400 0.61273400 0.75000000 1
| # generated using pymatgen
data_Tm5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25842762
_cell_length_b 8.25842762
_cell_length_c 6.08927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Ir3
_chemical_formula_sum 'Tm10 Ir6'
_cell_volume 359.65895810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.00000000 1.0
Tm Tm2 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm3 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm4 1 0.26491900 0.00000000 0.25000000 1.0
Tm Tm5 1 0.73508100 0.00000000 0.75000000 1.0
Tm Tm6 1 0.00000000 0.26491900 0.25000000 1.0
Tm Tm7 1 0.00000000 0.73508100 0.75000000 1.0
Tm Tm8 1 0.73508100 0.73508100 0.25000000 1.0
Tm Tm9 1 0.26491900 0.26491900 0.75000000 1.0
Ir Ir10 1 0.61273400 0.00000000 0.25000000 1.0
Ir Ir11 1 0.38726600 0.00000000 0.75000000 1.0
Ir Ir12 1 0.00000000 0.61273400 0.25000000 1.0
Ir Ir13 1 0.00000000 0.38726600 0.75000000 1.0
Ir Ir14 1 0.38726600 0.38726600 0.25000000 1.0
Ir Ir15 1 0.61273400 0.61273400 0.75000000 1.0
| [
[
1.825463683364104e-15,
4.768005557470433,
-2.5630957595286425e-7
],
[
9.127318416820522e-16,
2.384002778735217,
4.129213681845213
],
[
3.0446370000000007,
2.384002778735217,
4.129213681845213
],
[
3.0446370000000016,
4.768005557470433,
-2.563095759528642... | [
[
6.089274,
0,
3.7286049566155997e-16
],
[
2.7381955250461565e-15,
7.15200833620565,
-4.129214194464364
],
[
0,
0,
8.25842762
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.848908 | 0 | 0.03432 | 193 | 193 | [
"Ir",
"Tm"
] |
mp-38511 | mp-38511 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26596100
_cell_length_b 4.45681500
_cell_length_c 6.18685648
_cell_angle_alpha 46.53268709
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 125.39480016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09942300 0.30466300 0.27289700 1
Ag Ag1 1 0.56603300 0.58464100 0.08959300 1
Ag Ag2 1 0.90057700 0.30466300 0.77289700 1
Ag Ag3 1 0.43396700 0.58464100 0.58959300 1
S S4 1 0.75198600 0.98569600 0.57500900 1
S S5 1 0.24801400 0.98569600 0.07500900 1
| # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45681500
_cell_length_b 6.26596100
_cell_length_c 6.18685648
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.46731291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 125.39480025
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30466300 0.90057700 0.72710300 1.0
Ag Ag1 1 0.58464100 0.43396700 0.91040700 1.0
Ag Ag2 1 0.30466300 0.09942300 0.22710300 1.0
Ag Ag3 1 0.58464100 0.56603300 0.41040700 1.0
S S4 1 0.98569600 0.24801400 0.42499100 1.0
S S5 1 0.98569600 0.75198600 0.92499100 1.0
| [
[
2.519328111766011,
1.2253664766773065,
0.6229806405030002
],
[
2.9869616094103524,
0.4022919223917815,
3.546740702713
],
[
0.19060811358173374,
3.4704744783726458,
5.642980359497
],
[
0.6582416112260758,
2.647399924087121,
2.7192202972870003
],
[
... | [
[
4.456815,
0,
2.729012112070955e-16
],
[
-0.20062499636855433,
4.490216003390679,
2.752207399481694e-16
],
[
0,
0,
6.265961
]
] | [
47,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | -0.180801 | 0.2335 | 0.041879 | 7 | 7 | [
"Ag",
"S"
] |
mp-1315 | mp-1315 | MgS | # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69746419
_cell_length_b 3.69746419
_cell_length_c 3.69746419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS
_chemical_formula_sum 'Mg1 S1'
_cell_volume 35.74348802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22900400
_cell_length_b 5.22900400
_cell_length_c 5.22900400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS
_chemical_formula_sum 'Mg4 S4'
_cell_volume 142.97395242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.134731945415501,
1.509483434618852,
3.697464189999999
]
] | [
[
3.2020979181232523,
0,
1.8487320949999995
],
[
1.06736597270775,
3.018966869237704,
1.8487320949999992
],
[
0,
0,
3.6974641899999994
]
] | [
12,
16
] | [
1,
1,
1
] | -1.677494 | 2.9642 | 0 | 225 | 225 | [
"Mg",
"S"
] |
mp-30534 | mp-30534 | UCuP2 | # generated using pymatgen
data_UCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66307346
_cell_length_b 9.66307346
_cell_length_c 9.66307346
_cell_angle_alpha 157.49550347
_cell_angle_beta 157.49550347
_cell_angle_gamma 32.03772565
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCuP2
_chemical_formula_sum 'U2 Cu2 P4'
_cell_volume 132.08370064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89068800 0.89068800 0.00000000 1
U U1 1 0.10931200 0.10931200 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1
P P4 1 0.00000000 0.50000000 0.50000000 1
P P5 1 0.50000000 0.00000000 0.50000000 1
P P6 1 0.66810700 0.66810700 0.00000000 1
P P7 1 0.33189300 0.33189300 0.00000000 1
| # generated using pymatgen
data_UCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77108800
_cell_length_b 3.77108800
_cell_length_c 18.57573001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCuP2
_chemical_formula_sum 'U4 Cu4 P8'
_cell_volume 264.16740173
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.60931200 1.0
U U1 1 0.00000000 0.00000000 0.89068800 1.0
U U2 1 0.00000000 0.00000000 0.10931200 1.0
U U3 1 0.50000000 0.50000000 0.39068800 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.25000000 1.0
P P8 1 0.00000000 0.50000000 0.00000000 1.0
P P9 1 0.50000000 0.00000000 0.00000000 1.0
P P10 1 0.50000000 0.50000000 0.83189300 1.0
P P11 1 0.00000000 0.00000000 0.66810700 1.0
P P12 1 0.50000000 0.00000000 0.50000000 1.0
P P13 1 0.00000000 0.50000000 0.50000000 1.0
P P14 1 0.00000000 0.00000000 0.33189300 1.0
P P15 1 0.50000000 0.50000000 0.16810700 1.0
| [
[
3.1639014365754377,
3.2917158038654355,
6.2396718911752025
],
[
0.3882980278559206,
0.4039843783144474,
1.9517057598481893
],
[
2.737349232322688,
0.9239250455449706,
4.0956888257317985
],
[
0.8148502321086698,
2.771775136634912,
4.095688825291594
],
... | [
[
3.698598732429697,
0,
-0.7358479040480991
],
[
-0.14639926799833927,
3.6957001821798827,
-0.735847904928507
],
[
0,
0,
9.66307346
]
] | [
92,
92,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.644898 | 0 | 0 | 139 | 139 | [
"Cu",
"P",
"U"
] |
mp-505780 | mp-505780 | Ge7Ir3 | # generated using pymatgen
data_Ge7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61908192
_cell_length_b 7.61908192
_cell_length_c 7.61908192
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge7Ir3
_chemical_formula_sum 'Ge14 Ir6'
_cell_volume 340.47563563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.75000000 0.25000000 0.50000000 1
Ge Ge1 1 0.50000000 0.25000000 0.75000000 1
Ge Ge2 1 0.50000000 0.75000000 0.25000000 1
Ge Ge3 1 0.25000000 0.50000000 0.75000000 1
Ge Ge4 1 0.75000000 0.50000000 0.25000000 1
Ge Ge5 1 0.25000000 0.75000000 0.50000000 1
Ge Ge6 1 0.33463500 0.33463500 0.33463500 1
Ge Ge7 1 0.00000000 0.00000000 0.33463500 1
Ge Ge8 1 0.33463500 0.00000000 0.00000000 1
Ge Ge9 1 0.00000000 0.33463500 0.00000000 1
Ge Ge10 1 0.66536500 0.00000000 0.00000000 1
Ge Ge11 1 0.00000000 0.66536500 0.00000000 1
Ge Ge12 1 0.00000000 0.00000000 0.66536500 1
Ge Ge13 1 0.66536500 0.66536500 0.66536500 1
Ir Ir14 1 0.33974800 0.33974800 0.00000000 1
Ir Ir15 1 0.00000000 0.33974800 0.33974800 1
Ir Ir16 1 0.00000000 0.66025200 0.66025200 1
Ir Ir17 1 0.66025200 0.00000000 0.66025200 1
Ir Ir18 1 0.33974800 0.00000000 0.33974800 1
Ir Ir19 1 0.66025200 0.66025200 0.00000000 1
| # generated using pymatgen
data_Ge7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79775800
_cell_length_b 8.79775800
_cell_length_c 8.79775800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge7Ir3
_chemical_formula_sum 'Ge28 Ir12'
_cell_volume 680.95127020
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.00000000 0.75000000 1.0
Ge Ge1 1 0.50000000 0.25000000 0.00000000 1.0
Ge Ge2 1 0.00000000 0.25000000 0.50000000 1.0
Ge Ge3 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge6 1 0.16731750 0.16731750 0.83268250 1.0
Ge Ge7 1 0.16731750 0.16731750 0.16731750 1.0
Ge Ge8 1 0.16731750 0.83268250 0.83268250 1.0
Ge Ge9 1 0.83268250 0.16731750 0.83268250 1.0
Ge Ge10 1 0.33268250 0.66731750 0.66731750 1.0
Ge Ge11 1 0.66731750 0.33268250 0.66731750 1.0
Ge Ge12 1 0.33268250 0.33268250 0.33268250 1.0
Ge Ge13 1 0.33268250 0.33268250 0.66731750 1.0
Ge Ge14 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.75000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.75000000 0.00000000 1.0
Ge Ge17 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge18 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge19 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge20 1 0.66731750 0.66731750 0.33268250 1.0
Ge Ge21 1 0.66731750 0.66731750 0.66731750 1.0
Ge Ge22 1 0.66731750 0.33268250 0.33268250 1.0
Ge Ge23 1 0.33268250 0.66731750 0.33268250 1.0
Ge Ge24 1 0.83268250 0.16731750 0.16731750 1.0
Ge Ge25 1 0.16731750 0.83268250 0.16731750 1.0
Ge Ge26 1 0.83268250 0.83268250 0.83268250 1.0
Ge Ge27 1 0.83268250 0.83268250 0.16731750 1.0
Ir Ir28 1 0.00000000 0.00000000 0.66025200 1.0
Ir Ir29 1 0.00000000 0.33974800 0.00000000 1.0
Ir Ir30 1 0.00000000 0.66025200 0.00000000 1.0
Ir Ir31 1 0.66025200 0.00000000 0.00000000 1.0
Ir Ir32 1 0.33974800 0.00000000 0.00000000 1.0
Ir Ir33 1 0.00000000 0.00000000 0.33974800 1.0
Ir Ir34 1 0.50000000 0.50000000 0.16025200 1.0
Ir Ir35 1 0.50000000 0.83974800 0.50000000 1.0
Ir Ir36 1 0.50000000 0.16025200 0.50000000 1.0
Ir Ir37 1 0.16025200 0.50000000 0.50000000 1.0
Ir Ir38 1 0.83974800 0.50000000 0.50000000 1.0
Ir Ir39 1 0.50000000 0.50000000 0.83974800 1.0
| [
[
0.8979174155154757,
4.665715752986902,
-1.26984698680742
],
[
-7.114675890582784e-16,
3.1104771686579333,
3.8095409599999996
],
[
3.591669662061904,
3.1104771686579338,
-1.2698469872296778
],
[
-0.8979174155154768,
4.665715752986901,
1.2698469868074187
... | [
[
7.183339324123808,
0,
-2.539693974459355
],
[
-3.5916696620619044,
6.220954337315868,
-2.539693972770323
],
[
0,
0,
7.61908192
]
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.271304 | 0 | 0 | 229 | 229 | [
"Ge",
"Ir"
] |
mp-1215526 | mp-1215526 | ZnFe3 | # generated using pymatgen
data_ZnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49689145
_cell_length_b 2.49689145
_cell_length_c 8.16487715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.60769142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe3
_chemical_formula_sum 'Zn1 Fe3'
_cell_volume 48.51882376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.25728600 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.74271400 1
| # generated using pymatgen
data_ZnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94908600
_cell_length_b 4.02998256
_cell_length_c 8.16487715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe3
_chemical_formula_sum 'Zn2 Fe6'
_cell_volume 97.03764729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.25728600 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.74271400 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25728600 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.74271400 1.0
| [
[
0,
0,
0
],
[
0.8707935836931678,
1.1899561287867464,
6.0641685675851
],
[
0,
0,
4.082438575
],
[
0.8707935836931678,
1.1899561287867464,
2.1007085824149003
]
] | [
[
2.49689145,
0,
1.528905061030447e-16
],
[
-0.7553042826136644,
2.3799122575734932,
1.528905061030447e-16
],
[
0,
0,
8.16487715
]
] | [
30,
26,
26,
26
] | [
1,
1,
1
] | 0.019966 | 0 | 0.035577 | 65 | 65 | [
"Fe",
"Zn"
] |
mp-1188132 | mp-1188132 | HoMoC2 | # generated using pymatgen
data_HoMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37889100
_cell_length_b 5.69114600
_cell_length_c 10.77516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMoC2
_chemical_formula_sum 'Ho4 Mo4 C8'
_cell_volume 207.20383922
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.08526500 0.86264800 1
Ho Ho1 1 0.25000000 0.58526500 0.63735200 1
Ho Ho2 1 0.75000000 0.91473500 0.13735200 1
Ho Ho3 1 0.75000000 0.41473500 0.36264800 1
Mo Mo4 1 0.25000000 0.40217800 0.10942700 1
Mo Mo5 1 0.25000000 0.90217800 0.39057300 1
Mo Mo6 1 0.75000000 0.59782200 0.89057300 1
Mo Mo7 1 0.75000000 0.09782200 0.60942700 1
C C8 1 0.25000000 0.15918600 0.24704000 1
C C9 1 0.25000000 0.65918600 0.25296000 1
C C10 1 0.75000000 0.84081400 0.75296000 1
C C11 1 0.75000000 0.34081400 0.74704000 1
C C12 1 0.25000000 0.72553300 0.98531400 1
C C13 1 0.25000000 0.22553300 0.51468600 1
C C14 1 0.75000000 0.27446700 0.01468600 1
C C15 1 0.75000000 0.77446700 0.48531400 1
| # generated using pymatgen
data_HoMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37889100
_cell_length_b 5.69114600
_cell_length_c 10.77516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMoC2
_chemical_formula_sum 'Ho4 Mo4 C8'
_cell_volume 207.20383922
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.58526500 0.36264800 1.0
Ho Ho1 1 0.25000000 0.08526500 0.13735200 1.0
Ho Ho2 1 0.75000000 0.41473500 0.63735200 1.0
Ho Ho3 1 0.75000000 0.91473500 0.86264800 1.0
Mo Mo4 1 0.25000000 0.90217800 0.60942700 1.0
Mo Mo5 1 0.25000000 0.40217800 0.89057300 1.0
Mo Mo6 1 0.75000000 0.09782200 0.39057300 1.0
Mo Mo7 1 0.75000000 0.59782200 0.10942700 1.0
C C8 1 0.25000000 0.65918600 0.74704000 1.0
C C9 1 0.25000000 0.15918600 0.75296000 1.0
C C10 1 0.75000000 0.34081400 0.25296000 1.0
C C11 1 0.75000000 0.84081400 0.24704000 1.0
C C12 1 0.25000000 0.22553300 0.48531400 1.0
C C13 1 0.25000000 0.72553300 0.01468600 1.0
C C14 1 0.75000000 0.77446700 0.51468600 1.0
C C15 1 0.75000000 0.27446700 0.98531400 1.0
| [
[
0.84472275,
0.48525556368999995,
9.295173674272
],
[
0.8447227499999997,
3.33082856369,
6.867572325728001
],
[
2.5341682499999996,
5.20589043631,
1.4799903257280005
],
[
2.53416825,
2.36031743631,
3.9075916742720005
],
[
0.8447227499999999,
2... | [
[
3.378891,
0,
2.0689740239088995e-16
],
[
-3.484821866190131e-16,
5.691146,
3.484821866190131e-16
],
[
0,
0,
10.775164
]
] | [
67,
67,
67,
67,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.263867 | 0 | 0.05553 | 62 | 62 | [
"C",
"Ho",
"Mo"
] |
mp-975822 | mp-975822 | PrNdZn2 | # generated using pymatgen
data_PrNdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23863877
_cell_length_b 5.23863877
_cell_length_c 5.23863877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdZn2
_chemical_formula_sum 'Pr1 Nd1 Zn2'
_cell_volume 101.65771904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PrNdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40855400
_cell_length_b 7.40855400
_cell_length_c 7.40855400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdZn2
_chemical_formula_sum 'Pr4 Nd4 Zn8'
_cell_volume 406.63087563
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.024529504046709,
2.1386653222102154,
5.23863877
],
[
4.536794256070064,
3.2079979833153223,
7.857958154999999
],
[
1.5122647520233554,
1.069332661105109,
2.619319385000001
]
] | [
[
4.536794256070065,
0,
2.6193193849999994
],
[
1.5122647520233539,
4.277330644420428,
2.619319384999999
],
[
0,
0,
5.23863877
]
] | [
59,
60,
30,
30
] | [
1,
1,
1
] | -0.312817 | 0 | 0 | 225 | 225 | [
"Pr",
"Nd",
"Zn"
] |
mp-28270 | mp-28270 | KCuS | # generated using pymatgen
data_KCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31486300
_cell_length_b 6.29872400
_cell_length_c 10.71625300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuS
_chemical_formula_sum 'K4 Cu4 S4'
_cell_volume 358.74644927
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52328300 0.84600500 1
K K1 1 0.25000000 0.02328300 0.65399500 1
K K2 1 0.75000000 0.97671700 0.34600500 1
K K3 1 0.25000000 0.47671700 0.15399500 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.75000000 0.22375400 0.08893500 1
S S9 1 0.75000000 0.27624600 0.58893500 1
S S10 1 0.25000000 0.77624600 0.91106500 1
S S11 1 0.25000000 0.72375400 0.41106500 1
| # generated using pymatgen
data_KCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31486300
_cell_length_b 6.29872400
_cell_length_c 10.71625300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuS
_chemical_formula_sum 'K4 Cu4 S4'
_cell_volume 358.74644927
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52328300 0.84600500 1.0
K K1 1 0.25000000 0.02328300 0.65399500 1.0
K K2 1 0.75000000 0.97671700 0.34600500 1.0
K K3 1 0.25000000 0.47671700 0.15399500 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.75000000 0.22375400 0.08893500 1.0
S S9 1 0.75000000 0.27624600 0.58893500 1.0
S S10 1 0.25000000 0.77624600 0.91106500 1.0
S S11 1 0.25000000 0.72375400 0.41106500 1.0
| [
[
3.98614725,
3.296015190892,
9.066003619265
],
[
1.32871575,
0.14665319089200002,
7.008375880735
],
[
3.9861472499999997,
6.152070809107999,
3.707877119265001
],
[
1.3287157499999998,
3.002708809108,
1.6502493807350003
],
[
2.6574315,
0,
1... | [
[
5.314863,
0,
3.2544149804283496e-16
],
[
-3.8568560926563066e-16,
6.298724,
3.8568560926563066e-16
],
[
0,
0,
10.716253
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.929291 | 1.8822 | 0 | 62 | 62 | [
"K",
"Cu",
"S"
] |
mp-540771 | mp-540771 | BaZrS3 | # generated using pymatgen
data_BaZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08830800
_cell_length_b 7.15496000
_cell_length_c 10.07677700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrS3
_chemical_formula_sum 'Ba4 Zr4 S12'
_cell_volume 511.05946742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00860300 0.04274100 0.25000000 1
Ba Ba1 1 0.50860300 0.45725900 0.75000000 1
Ba Ba2 1 0.49139700 0.54274100 0.25000000 1
Ba Ba3 1 0.99139700 0.95725900 0.75000000 1
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1
Zr Zr5 1 0.00000000 0.50000000 0.00000000 1
Zr Zr6 1 0.00000000 0.50000000 0.50000000 1
Zr Zr7 1 0.50000000 0.00000000 0.50000000 1
S S8 1 0.56090800 0.99382900 0.25000000 1
S S9 1 0.06090800 0.50617100 0.75000000 1
S S10 1 0.93909200 0.49382900 0.25000000 1
S S11 1 0.43909200 0.00617100 0.75000000 1
S S12 1 0.78662300 0.21318300 0.96821100 1
S S13 1 0.28662300 0.28681700 0.03178900 1
S S14 1 0.71337700 0.71318300 0.53178900 1
S S15 1 0.21337700 0.78681700 0.46821100 1
S S16 1 0.21337700 0.78681700 0.03178900 1
S S17 1 0.71337700 0.71318300 0.96821100 1
S S18 1 0.28662300 0.28681700 0.46821100 1
S S19 1 0.78662300 0.21318300 0.53178900 1
| # generated using pymatgen
data_BaZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08830800
_cell_length_b 7.15496000
_cell_length_c 10.07677700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrS3
_chemical_formula_sum 'Ba4 Zr4 S12'
_cell_volume 511.05946742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00860300 0.04274100 0.25000000 1.0
Ba Ba1 1 0.50860300 0.45725900 0.75000000 1.0
Ba Ba2 1 0.49139700 0.54274100 0.25000000 1.0
Ba Ba3 1 0.99139700 0.95725900 0.75000000 1.0
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.00000000 0.50000000 1.0
S S8 1 0.56090800 0.99382900 0.25000000 1.0
S S9 1 0.06090800 0.50617100 0.75000000 1.0
S S10 1 0.93909200 0.49382900 0.25000000 1.0
S S11 1 0.43909200 0.00617100 0.75000000 1.0
S S12 1 0.78662300 0.21318300 0.96821100 1.0
S S13 1 0.28662300 0.28681700 0.03178900 1.0
S S14 1 0.71337700 0.71318300 0.53178900 1.0
S S15 1 0.21337700 0.78681700 0.46821100 1.0
S S16 1 0.21337700 0.78681700 0.03178900 1.0
S S17 1 0.71337700 0.71318300 0.96821100 1.0
S S18 1 0.28662300 0.28681700 0.46821100 1.0
S S19 1 0.78662300 0.21318300 0.53178900 1.0
| [
[
0.06098071372399997,
0.30581014536,
2.51919425
],
[
3.605134713724,
3.2716698546400003,
7.55758275
],
[
3.483173286275999,
3.88329014536,
2.5191942500000004
],
[
7.027327286275999,
6.849149854639999,
7.557582750000001
],
[
3.544154,
0,
2.... | [
[
7.088308,
0,
4.3403368517852884e-16
],
[
-4.3811494310136734e-16,
7.15496,
4.3811494310136734e-16
],
[
0,
0,
10.076777
]
] | [
56,
56,
56,
56,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.108267 | 1.5003 | 0 | 62 | 62 | [
"Ba",
"Zr",
"S"
] |
mp-1079726 | mp-1079726 | Zr2SeN2 | # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68367824
_cell_length_b 3.68367824
_cell_length_c 13.32423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SeN2
_chemical_formula_sum 'Zr4 Se2 N4'
_cell_volume 156.57993567
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59852900 1
Zr Zr1 1 0.66666700 0.33333300 0.40147100 1
Zr Zr2 1 0.66666700 0.33333300 0.09852900 1
Zr Zr3 1 0.33333300 0.66666700 0.90147100 1
Se Se4 1 0.00000000 0.00000000 0.25000000 1
Se Se5 1 0.00000000 0.00000000 0.75000000 1
N N6 1 0.33333300 0.66666700 0.43314900 1
N N7 1 0.66666700 0.33333300 0.56685100 1
N N8 1 0.66666700 0.33333300 0.93314900 1
N N9 1 0.33333300 0.66666700 0.06685100 1
| # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68367824
_cell_length_b 3.68367824
_cell_length_c 13.32423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SeN2
_chemical_formula_sum 'Zr4 Se2 N4'
_cell_volume 156.57994270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59852900 1.0
Zr Zr1 1 0.66666667 0.33333333 0.40147100 1.0
Zr Zr2 1 0.66666667 0.33333333 0.09852900 1.0
Zr Zr3 1 0.33333333 0.66666667 0.90147100 1.0
Se Se4 1 0.00000000 0.00000000 0.25000000 1.0
Se Se5 1 0.00000000 0.00000000 0.75000000 1.0
N N6 1 0.33333333 0.66666667 0.43314900 1.0
N N7 1 0.66666667 0.33333333 0.56685100 1.0
N N8 1 0.66666667 0.33333333 0.93314900 1.0
N N9 1 0.33333333 0.66666667 0.06685100 1.0
| [
[
1.841839001960991,
1.0633863344526002,
5.349291942330001
],
[
-1.0985167591837831e-15,
2.126772668905201,
7.97493805767
],
[
-1.0985167591837831e-15,
2.126772668905201,
12.011406942330002
],
[
1.841839001960991,
1.0633863344526002,
1.312823057670002
],... | [
[
3.6836780039219823,
0,
1.043501050881513e-15
],
[
-1.841839001960993,
3.1901590033578007,
2.255602382852378e-16
],
[
0,
0,
13.32423
]
] | [
40,
40,
40,
40,
34,
34,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.808376 | 0.5297 | 0 | 194 | 194 | [
"N",
"Se",
"Zr"
] |
mp-2117 | mp-2117 | TbN | # generated using pymatgen
data_TbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49820715
_cell_length_b 3.49820715
_cell_length_c 3.49820715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbN
_chemical_formula_sum 'Tb1 N1'
_cell_volume 30.27063787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94721200
_cell_length_b 4.94721200
_cell_length_c 4.94721200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbN
_chemical_formula_sum 'Tb4 N4'
_cell_volume 121.08255117
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.019690839733574,
1.4281370886759621,
3.4982071500000007
],
[
0,
0,
0
]
] | [
[
3.02953625960036,
0,
1.7491035750000004
],
[
1.0098454198667868,
2.8562741773519242,
1.7491035750000001
],
[
0,
0,
3.49820715
]
] | [
65,
7
] | [
1,
1,
1
] | -1.83584 | 0.1863 | 0 | 225 | 225 | [
"Tb",
"N"
] |
mp-755165 | mp-755165 | YScO3 | # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46844800
_cell_length_b 5.76218000
_cell_length_c 7.99589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YScO3
_chemical_formula_sum 'Y4 Sc4 O12'
_cell_volume 251.95223032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98034800 0.93742400 0.75000000 1
Y Y1 1 0.48034800 0.56257600 0.25000000 1
Y Y2 1 0.51965200 0.43742400 0.75000000 1
Y Y3 1 0.01965200 0.06257600 0.25000000 1
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1
Sc Sc6 1 0.00000000 0.50000000 0.00000000 1
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.62895000 0.94377900 0.25000000 1
O O9 1 0.19008500 0.80815000 0.43396800 1
O O10 1 0.19008500 0.80815000 0.06603200 1
O O11 1 0.69008500 0.69185000 0.56603200 1
O O12 1 0.69008500 0.69185000 0.93396800 1
O O13 1 0.12895000 0.55622100 0.75000000 1
O O14 1 0.87105000 0.44377900 0.25000000 1
O O15 1 0.30991500 0.30815000 0.43396800 1
O O16 1 0.30991500 0.30815000 0.06603200 1
O O17 1 0.80991500 0.19185000 0.56603200 1
O O18 1 0.80991500 0.19185000 0.93396800 1
O O19 1 0.37105000 0.05622100 0.75000000 1
| # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46844800
_cell_length_b 5.76218000
_cell_length_c 7.99589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YScO3
_chemical_formula_sum 'Y4 Sc4 O12'
_cell_volume 251.95223032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98034800 0.93742400 0.75000000 1.0
Y Y1 1 0.48034800 0.56257600 0.25000000 1.0
Y Y2 1 0.51965200 0.43742400 0.75000000 1.0
Y Y3 1 0.01965200 0.06257600 0.25000000 1.0
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.62895000 0.94377900 0.25000000 1.0
O O9 1 0.19008500 0.80815000 0.43396800 1.0
O O10 1 0.19008500 0.80815000 0.06603200 1.0
O O11 1 0.69008500 0.69185000 0.56603200 1.0
O O12 1 0.69008500 0.69185000 0.93396800 1.0
O O13 1 0.12895000 0.55622100 0.75000000 1.0
O O14 1 0.87105000 0.44377900 0.25000000 1.0
O O15 1 0.30991500 0.30815000 0.43396800 1.0
O O16 1 0.30991500 0.30815000 0.06603200 1.0
O O17 1 0.80991500 0.19185000 0.56603200 1.0
O O18 1 0.80991500 0.19185000 0.93396800 1.0
O O19 1 0.37105000 0.05622100 0.75000000 1.0
| [
[
5.360982059904001,
5.40160582432,
5.99692425
],
[
2.626758059904,
3.2416641756799995,
1.9989747500000004
],
[
2.8416899400960003,
2.52051582432,
5.99692425
],
[
0.10746594009599998,
0.36057417568000005,
1.99897475
],
[
2.734224,
0,
1.6742... | [
[
5.468448,
0,
3.3484586697518727e-16
],
[
-3.5283176465554476e-16,
5.76218,
3.5283176465554476e-16
],
[
0,
0,
7.995899
]
] | [
39,
39,
39,
39,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.94113 | 4.4314 | 0.028696 | 62 | 62 | [
"O",
"Sc",
"Y"
] |
mp-37263 | mp-37263 | Ca(NdTe2)2 | # generated using pymatgen
data_Ca(NdTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29391459
_cell_length_b 8.29391459
_cell_length_c 8.29391459
_cell_angle_alpha 109.77016499
_cell_angle_beta 109.77016499
_cell_angle_gamma 108.87497219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NdTe2)2
_chemical_formula_sum 'Ca2 Nd4 Te8'
_cell_volume 439.15876383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.37500000 0.75063300 0.87563300 1
Nd Nd3 1 0.50063300 0.62500000 0.37563300 1
Nd Nd4 1 0.87500000 0.49936700 0.12436700 1
Nd Nd5 1 0.24936700 0.12500000 0.62436700 1
Te Te6 1 0.26909300 0.87185700 0.24745400 1
Te Te7 1 0.77163900 0.87440300 0.25254600 1
Te Te8 1 0.12559700 0.37814300 0.89723600 1
Te Te9 1 0.97836100 0.73090700 0.60276400 1
Te Te10 1 0.62185700 0.51909300 0.74745400 1
Te Te11 1 0.48090700 0.22836100 0.10276400 1
Te Te12 1 0.12814300 0.37559700 0.39723600 1
Te Te13 1 0.62440300 0.02163900 0.75254600 1
| # generated using pymatgen
data_Ca(NdTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54162200
_cell_length_b 9.54162200
_cell_length_c 9.64733000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NdTe2)2
_chemical_formula_sum 'Ca4 Nd8 Te16'
_cell_volume 878.31752771
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.25000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.75000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd4 1 0.62563300 0.25000000 0.12500000 1.0
Nd Nd5 1 0.25000000 0.12563300 0.37500000 1.0
Nd Nd6 1 0.87436700 0.25000000 0.62500000 1.0
Nd Nd7 1 0.25000000 0.37436700 0.87500000 1.0
Nd Nd8 1 0.12563300 0.75000000 0.62500000 1.0
Nd Nd9 1 0.75000000 0.62563300 0.87500000 1.0
Nd Nd10 1 0.37436700 0.75000000 0.12500000 1.0
Nd Nd11 1 0.75000000 0.87436700 0.37500000 1.0
Te Te12 1 0.42510900 0.82234500 0.44674800 1.0
Te Te13 1 0.17765500 0.07489100 0.69674800 1.0
Te Te14 1 0.57489100 0.32234500 0.80325200 1.0
Te Te15 1 0.17765500 0.42510900 0.55325200 1.0
Te Te16 1 0.32234500 0.42510900 0.19674800 1.0
Te Te17 1 0.92510900 0.17765500 0.30325200 1.0
Te Te18 1 0.32234500 0.07489100 0.05325200 1.0
Te Te19 1 0.07489100 0.67765500 0.94674800 1.0
Te Te20 1 0.92510900 0.32234500 0.94674800 1.0
Te Te21 1 0.67765500 0.57489100 0.19674800 1.0
Te Te22 1 0.07489100 0.82234500 0.30325200 1.0
Te Te23 1 0.67765500 0.92510900 0.05325200 1.0
Te Te24 1 0.82234500 0.92510900 0.69674800 1.0
Te Te25 1 0.42510900 0.67765500 0.80325200 1.0
Te Te26 1 0.82234500 0.57489100 0.55325200 1.0
Te Te27 1 0.57489100 0.17765500 0.44674800 1.0
| [
[
0.9433845059067667,
5.088007667251575,
-1.3415577726415835
],
[
0,
0,
0
],
[
-2.48163837227903,
5.936008945126837,
1.4450820228499
],
[
3.8893314552680076,
1.6917082772793648,
-1.3839400343117145
],
[
5.354786985636048,
2.544003833625788,
... | [
[
7.805046621074439,
0,
-2.805399523023587
],
[
-3.945518406173937,
6.7840102230021,
-2.6831155448397204
],
[
0,
0,
8.29391459
]
] | [
20,
20,
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.727696 | 1.1018 | 0.030162 | 122 | 122 | [
"Ca",
"Nd",
"Te"
] |
mp-1104454 | mp-1104454 | Ta4Ga(TeSe)4 | # generated using pymatgen
data_Ta4Ga(TeSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79220925
_cell_length_b 7.79220925
_cell_length_c 7.79220925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4Ga(TeSe)4
_chemical_formula_sum 'Ta4 Ga1 Te4 Se4'
_cell_volume 334.55445799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59744700 0.59744700 0.20766000 1
Ta Ta1 1 0.59744700 0.20766000 0.59744700 1
Ta Ta2 1 0.20766000 0.59744700 0.59744700 1
Ta Ta3 1 0.59744700 0.59744700 0.59744700 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.86299600 0.86299600 0.41101100 1
Te Te6 1 0.86299600 0.41101100 0.86299600 1
Te Te7 1 0.41101100 0.86299600 0.86299600 1
Te Te8 1 0.86299600 0.86299600 0.86299600 1
Se Se9 1 0.36951000 0.36951000 0.89147100 1
Se Se10 1 0.36951000 0.89147100 0.36951000 1
Se Se11 1 0.89147100 0.36951000 0.36951000 1
Se Se12 1 0.36951000 0.36951000 0.36951000 1
| # generated using pymatgen
data_Ta4Ga(TeSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01984800
_cell_length_b 11.01984800
_cell_length_c 11.01984800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4Ga(TeSe)4
_chemical_formula_sum 'Ta16 Ga4 Te16 Se16'
_cell_volume 1338.21783274
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59744667 0.09744667 0.90255333 1.0
Ta Ta1 1 0.90255333 0.90255333 0.40255333 1.0
Ta Ta2 1 0.90255333 0.09744667 0.59744667 1.0
Ta Ta3 1 0.59744667 0.90255333 0.09744667 1.0
Ta Ta4 1 0.59744667 0.59744667 0.40255333 1.0
Ta Ta5 1 0.90255333 0.40255333 0.90255333 1.0
Ta Ta6 1 0.90255333 0.59744667 0.09744667 1.0
Ta Ta7 1 0.59744667 0.40255333 0.59744667 1.0
Ta Ta8 1 0.09744667 0.09744667 0.40255333 1.0
Ta Ta9 1 0.40255333 0.90255333 0.90255333 1.0
Ta Ta10 1 0.40255333 0.09744667 0.09744667 1.0
Ta Ta11 1 0.09744667 0.90255333 0.59744667 1.0
Ta Ta12 1 0.09744667 0.59744667 0.90255333 1.0
Ta Ta13 1 0.40255333 0.40255333 0.40255333 1.0
Ta Ta14 1 0.40255333 0.59744667 0.59744667 1.0
Ta Ta15 1 0.09744667 0.40255333 0.09744667 1.0
Ga Ga16 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga19 1 0.50000000 0.50000000 0.00000000 1.0
Te Te20 1 0.86299633 0.86299633 0.13700367 1.0
Te Te21 1 0.63700367 0.63700367 0.13700367 1.0
Te Te22 1 0.63700367 0.86299633 0.36299633 1.0
Te Te23 1 0.86299633 0.63700367 0.36299633 1.0
Te Te24 1 0.86299633 0.36299633 0.63700367 1.0
Te Te25 1 0.63700367 0.13700367 0.63700367 1.0
Te Te26 1 0.63700367 0.36299633 0.86299633 1.0
Te Te27 1 0.86299633 0.13700367 0.86299633 1.0
Te Te28 1 0.36299633 0.86299633 0.63700367 1.0
Te Te29 1 0.13700367 0.63700367 0.63700367 1.0
Te Te30 1 0.13700367 0.86299633 0.86299633 1.0
Te Te31 1 0.36299633 0.63700367 0.86299633 1.0
Te Te32 1 0.36299633 0.36299633 0.13700367 1.0
Te Te33 1 0.13700367 0.13700367 0.13700367 1.0
Te Te34 1 0.13700367 0.36299633 0.36299633 1.0
Te Te35 1 0.36299633 0.13700367 0.36299633 1.0
Se Se36 1 0.86950967 0.86950967 0.63049033 1.0
Se Se37 1 0.63049033 0.13049033 0.13049033 1.0
Se Se38 1 0.63049033 0.86950967 0.86950967 1.0
Se Se39 1 0.86950967 0.13049033 0.36950967 1.0
Se Se40 1 0.86950967 0.36950967 0.13049033 1.0
Se Se41 1 0.63049033 0.63049033 0.63049033 1.0
Se Se42 1 0.63049033 0.36950967 0.36950967 1.0
Se Se43 1 0.86950967 0.63049033 0.86950967 1.0
Se Se44 1 0.36950967 0.86950967 0.13049033 1.0
Se Se45 1 0.13049033 0.13049033 0.63049033 1.0
Se Se46 1 0.13049033 0.86950967 0.36950967 1.0
Se Se47 1 0.36950967 0.13049033 0.86950967 1.0
Se Se48 1 0.36950967 0.36950967 0.63049033 1.0
Se Se49 1 0.13049033 0.63049033 0.13049033 1.0
Se Se50 1 0.13049033 0.36950967 0.86950967 1.0
Se Se51 1 0.36950967 0.63049033 0.36950967 1.0
| [
[
4.4988386069035,
5.041114456866302,
7.792209249999999
],
[
3.622045081662478,
2.5611678672727636,
6.273558316535126
],
[
3.622045081662478,
2.5611678672727636,
9.310860183464875
],
[
6.252425657385545,
2.561167867272764,
7.792209250000001
],
[
0,... | [
[
6.748251162104088,
0,
3.896104624999999
],
[
2.2494170540346947,
6.3623122104984,
3.8961046249999987
],
[
0,
0,
7.792209249999999
]
] | [
73,
73,
73,
73,
31,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.859265 | 0 | 0 | 216 | 216 | [
"Ga",
"Se",
"Ta",
"Te"
] |
mp-1206697 | mp-1206697 | EuNiP | # generated using pymatgen
data_EuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91529308
_cell_length_b 3.91529308
_cell_length_c 4.21833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998438
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuNiP
_chemical_formula_sum 'Eu1 Ni1 P1'
_cell_volume 56.00159830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66666700 0.33333300 0.50000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
P P2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_EuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91529308
_cell_length_b 3.91529308
_cell_length_c 4.21833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuNiP
_chemical_formula_sum 'Eu1 Ni1 P1'
_cell_volume 56.00158960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-3.669395899865646e-16,
2.2604953357961115,
2.1091680000000004
],
[
1.9576470021929238,
1.1302476678980555,
4.218336000000001
],
[
0,
0,
0
]
] | [
[
3.9152940043858484,
0,
1.1091125238787973e-15
],
[
-1.9576470021929246,
3.390743003694167,
2.397425569072891e-16
],
[
0,
0,
4.218336
]
] | [
63,
28,
15
] | [
1,
1,
1
] | -0.968575 | 0 | 0 | 187 | 187 | [
"Eu",
"Ni",
"P"
] |
mp-1104369 | mp-1104369 | NaV2O4 | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02608422
_cell_length_b 6.08296000
_cell_length_c 6.68326618
_cell_angle_alpha 117.06936493
_cell_angle_beta 102.97141534
_cell_angle_gamma 89.99847660
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 176.07246227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69898700 0.00000300 1
Na Na1 1 0.25000000 0.30101300 0.99999800 1
V V2 1 0.23793300 0.38590200 0.50664900 1
V V3 1 0.26210200 0.87924600 0.49333600 1
V V4 1 0.76206400 0.61409900 0.49335200 1
V V5 1 0.73790000 0.12075400 0.50666300 1
O O6 1 0.02665900 0.53398300 0.30723700 1
O O7 1 0.47336600 0.22674200 0.69277000 1
O O8 1 0.97334800 0.46601700 0.69276300 1
O O9 1 0.52662800 0.77325900 0.30723000 1
O O10 1 0.47456100 0.71538200 0.67100200 1
O O11 1 0.02542100 0.04437600 0.32899800 1
O O12 1 0.52543300 0.28461700 0.32899800 1
O O13 1 0.97458500 0.95562400 0.67100200 1
| # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90231228
_cell_length_b 6.08296000
_cell_length_c 5.02608422
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.59973943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na4 V8 O16'
_cell_volume 352.14492500
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.69898700 0.75000000 1.0
Na Na1 1 0.50000000 0.80101300 0.25000000 1.0
Na Na2 1 0.50000000 0.19898700 0.75000000 1.0
Na Na3 1 0.00000000 0.30101300 0.25000000 1.0
V V4 1 0.25332300 0.13257900 0.23793300 1.0
V V5 1 0.24667700 0.63257900 0.26206700 1.0
V V6 1 0.24667700 0.36742100 0.76206700 1.0
V V7 1 0.25332300 0.86742100 0.73793300 1.0
V V8 1 0.75332300 0.63257900 0.23793300 1.0
V V9 1 0.74667700 0.13257900 0.26206700 1.0
V V10 1 0.74667700 0.86742100 0.76206700 1.0
V V11 1 0.75332300 0.36742100 0.73793300 1.0
O O12 1 0.15361700 0.38036600 0.02665900 1.0
O O13 1 0.34638300 0.88036600 0.47334100 1.0
O O14 1 0.34638300 0.11963400 0.97334100 1.0
O O15 1 0.15361700 0.61963400 0.52665900 1.0
O O16 1 0.33549950 0.37988250 0.47456100 1.0
O O17 1 0.16450050 0.87988250 0.02543900 1.0
O O18 1 0.16450050 0.12011750 0.52543900 1.0
O O19 1 0.33549950 0.62011750 0.97456100 1.0
O O20 1 0.65361700 0.88036600 0.02665900 1.0
O O21 1 0.84638300 0.38036600 0.47334100 1.0
O O22 1 0.84638300 0.61963400 0.97334100 1.0
O O23 1 0.65361700 0.11963400 0.52665900 1.0
O O24 1 0.83549950 0.87988250 0.47456100 1.0
O O25 1 0.66450050 0.37988250 0.02543900 1.0
O O26 1 0.66450050 0.62011750 0.52543900 1.0
O O27 1 0.83549950 0.12011750 0.97456100 1.0
| [
[
3.4814228802072678,
1.6191153529446676,
8.362716088624897
],
[
0.7786859624140362,
3.7597248816608713,
2.2170638646897145
],
[
1.0883563199419204,
0.6494781723297426,
3.899924399479272
],
[
0.8921019085085589,
3.303088696580219,
5.381914221762008
],
... | [
[
4.897862206365925,
0,
1.1280374080611542
],
[
-0.6377527259918951,
5.378834855770683,
2.7683586141315386
],
[
0,
0,
6.683387846151151
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.408843 | 0.5774 | 0.033419 | 15 | 15 | [
"Na",
"O",
"V"
] |
mp-1178535 | mp-1178535 | Ba3Y2O6 | # generated using pymatgen
data_Ba3Y2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34688668
_cell_length_b 11.34688668
_cell_length_c 11.34688668
_cell_angle_alpha 157.56415343
_cell_angle_beta 157.56415343
_cell_angle_gamma 31.93866590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Y2O6
_chemical_formula_sum 'Ba3 Y2 O6'
_cell_volume 212.62854556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68314900 0.68314900 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Ba Ba2 1 0.31685100 0.31685100 0.00000000 1
Y Y3 1 0.89833100 0.89833100 0.00000000 1
Y Y4 1 0.10166900 0.10166900 0.00000000 1
O O5 1 0.08281400 0.58281400 0.50000000 1
O O6 1 0.41718600 0.91718600 0.50000000 1
O O7 1 0.80059100 0.80059100 0.00000000 1
O O8 1 0.19940900 0.19940900 0.00000000 1
O O9 1 0.91718600 0.41718600 0.50000000 1
O O10 1 0.58281400 0.08281400 0.50000000 1
| # generated using pymatgen
data_Ba3Y2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41487400
_cell_length_b 4.41487400
_cell_length_c 21.81800001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Y2O6
_chemical_formula_sum 'Ba6 Y4 O12'
_cell_volume 425.25709181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.81685100 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.68314900 1.0
Ba Ba3 1 0.00000000 0.00000000 0.31685100 1.0
Ba Ba4 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba5 1 0.50000000 0.50000000 0.18314900 1.0
Y Y6 1 0.50000000 0.50000000 0.60166900 1.0
Y Y7 1 0.00000000 0.00000000 0.89833100 1.0
Y Y8 1 0.00000000 0.00000000 0.10166900 1.0
Y Y9 1 0.50000000 0.50000000 0.39833100 1.0
O O10 1 0.00000000 0.50000000 0.91718600 1.0
O O11 1 0.00000000 0.50000000 0.58281400 1.0
O O12 1 0.50000000 0.50000000 0.69940900 1.0
O O13 1 0.00000000 0.00000000 0.80059100 1.0
O O14 1 0.50000000 0.00000000 0.58281400 1.0
O O15 1 0.50000000 0.00000000 0.91718600 1.0
O O16 1 0.50000000 0.00000000 0.41718600 1.0
O O17 1 0.50000000 0.00000000 0.08281400 1.0
O O18 1 0.00000000 0.00000000 0.19940900 1.0
O O19 1 0.50000000 0.50000000 0.30059100 1.0
O O20 1 0.00000000 0.50000000 0.08281400 1.0
O O21 1 0.00000000 0.50000000 0.41718600 1.0
| [
[
2.842025480981841,
2.956104232512123,
2.9828628314364107
],
[
2.080091957231761,
2.16358673767518,
-0.8588749055288303
],
[
1.3181584334816814,
1.371069242838237,
6.64627403750593
],
[
3.737222176063931,
3.887234075284964,
7.496525530744918
],
[
... | [
[
4.330524951538182,
0,
-0.8588749051773886
],
[
-0.170341037074659,
4.32717347535036,
-0.858874905880272
],
[
0,
0,
11.34688668
]
] | [
56,
56,
56,
39,
39,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.319181 | 2.5363 | 0.034527 | 139 | 139 | [
"Ba",
"O",
"Y"
] |
mp-12783 | mp-12783 | Sr(CdGa)2 | # generated using pymatgen
data_Sr(CdGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60588969
_cell_length_b 6.60588969
_cell_length_c 6.60588969
_cell_angle_alpha 139.21566622
_cell_angle_beta 139.21566622
_cell_angle_gamma 59.04615704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdGa)2
_chemical_formula_sum 'Sr1 Cd2 Ga2'
_cell_volume 121.81967746
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1
Cd Cd2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.60938900 0.60938900 0.00000000 1
Ga Ga4 1 0.39061100 0.39061100 0.00000000 1
| # generated using pymatgen
data_Sr(CdGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60356400
_cell_length_b 4.60356400
_cell_length_c 11.49632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdGa)2
_chemical_formula_sum 'Sr2 Cd4 Ga4'
_cell_volume 243.63935463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd2 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd3 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd4 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.89061100 1.0
Ga Ga7 1 0.00000000 0.00000000 0.60938900 1.0
Ga Ga8 1 0.00000000 0.00000000 0.39061100 1.0
Ga Ga9 1 0.50000000 0.50000000 0.10938900 1.0
| [
[
0,
0,
0
],
[
0.6315363868854124,
3.205242242202071,
1.6988610289577906
],
[
3.087216770900799,
1.0684140807340234,
1.6988610287349373
],
[
2.266167268070181,
2.6043191529777032,
-0.5097987306852774
],
[
1.45258588971603,
1.6693371699583905,
... | [
[
4.315056962908493,
0,
-1.6040838163764892
],
[
-0.5963038051222811,
4.273656322936095,
-1.604083815930782
],
[
0,
0,
6.60588969
]
] | [
38,
48,
48,
31,
31
] | [
1,
1,
1
] | -0.334068 | 0 | 0 | 139 | 139 | [
"Sr",
"Cd",
"Ga"
] |
mp-1298053 | mp-1298053 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03279793
_cell_length_b 7.91393315
_cell_length_c 8.05112595
_cell_angle_alpha 90.02568402
_cell_angle_beta 90.11080330
_cell_angle_gamma 89.99543092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.95353840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49990500 0.24622700 0.75339400 1
Sr Sr1 1 0.50009100 0.75375700 0.24658000 1
Sr Sr2 1 0.50003800 0.24631100 0.24669000 1
Sr Sr3 1 0.49995800 0.75364700 0.75332800 1
V V4 1 0.99999900 0.50005100 0.50002900 1
V V5 1 0.00002900 0.99996900 0.99997700 1
Mo Mo6 1 0.99999500 0.50008700 0.99997200 1
Mo Mo7 1 0.99999700 0.99992600 0.49997600 1
O O8 1 0.50000000 0.00003100 0.99999600 1
O O9 1 0.50000600 0.49993900 0.49998900 1
O O10 1 0.49999600 0.49994500 0.00000800 1
O O11 1 0.49999600 0.00001600 0.49999800 1
O O12 1 0.99954400 0.23616000 0.00026200 1
O O13 1 0.99989100 0.75250200 0.50006900 1
O O14 1 0.00044600 0.76393400 0.99975300 1
O O15 1 0.00011200 0.24756700 0.49993200 1
O O16 1 0.00280200 0.50014400 0.24922800 1
O O17 1 0.00024800 0.00013600 0.75087000 1
O O18 1 0.99720800 0.49974200 0.75083200 1
O O19 1 0.99973700 0.99990600 0.24911900 1
| # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03279793
_cell_length_b 7.91393315
_cell_length_c 8.05112595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.95404549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.24617600 0.75336500 1.0
Sr Sr1 1 0.00000000 0.75382400 0.24663500 1.0
Sr Sr2 1 0.00000000 0.24617600 0.24663500 1.0
Sr Sr3 1 0.00000000 0.75382400 0.75336500 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
O O10 1 0.00000000 0.50000000 0.00000000 1.0
O O11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.23610900 0.00000000 1.0
O O13 1 0.50000000 0.75245100 0.50000000 1.0
O O14 1 0.50000000 0.76389100 0.00000000 1.0
O O15 1 0.50000000 0.24754900 0.50000000 1.0
O O16 1 0.50000000 0.50000000 0.24919900 1.0
O O17 1 0.50000000 0.00000000 0.75084100 1.0
O O18 1 0.50000000 0.50000000 0.75080100 1.0
O O19 1 0.50000000 0.00000000 0.24915900 1.0
| [
[
2.016165784345173,
1.9486238158783067,
6.060897737770524
],
[
2.0172327044100657,
5.965181891445637,
1.9786724344589777
],
[
2.016702197903139,
1.949288586194047,
1.9813586791440094
],
[
2.0166962746218324,
5.96431135888931,
6.058565834864486
],
[
... | [
[
4.032790388869512,
0,
-0.007798952106896261
],
[
0.0006242410351384302,
7.913932330241227,
-0.0035475843460587107
],
[
0,
0,
8.05112595
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.726446 | 0 | 0.039873 | 47 | 47 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1215525 | mp-1215525 | ZnFeSb2 | # generated using pymatgen
data_ZnFeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22972451
_cell_length_b 4.22972451
_cell_length_c 5.17619601
_cell_angle_alpha 89.99270175
_cell_angle_beta 90.00729825
_cell_angle_gamma 120.06788074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeSb2
_chemical_formula_sum 'Zn1 Fe1 Sb2'
_cell_volume 80.14345027
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Sb Sb2 1 0.66701800 0.33298200 0.70034700 1
Sb Sb3 1 0.33298200 0.66701800 0.29965300 1
| # generated using pymatgen
data_ZnFeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22972451
_cell_length_b 4.22972451
_cell_length_c 5.17619601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeSb2
_chemical_formula_sum 'Zn1 Fe1 Sb2'
_cell_volume 80.19836401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.70034700 1.0
Sb Sb3 1 0.33333333 0.66666667 0.29965300 1.0
| [
[
0,
0,
0
],
[
0,
0,
2.588098005
],
[
-6.079761486146015e-16,
2.440292536381533,
1.5507038576119037
],
[
2.112691999390334,
1.2240084414213706,
3.6249533764593282
]
] | [
[
4.225383998780668,
0,
2.587301494637594e-16
],
[
-2.112691999390335,
3.6643009778029034,
-0.0005387759287681424
],
[
0,
0,
5.17619601
]
] | [
30,
26,
51,
51
] | [
1,
1,
1
] | -0.065784 | 0 | 0.061131 | 164 | 164 | [
"Fe",
"Sb",
"Zn"
] |
mp-1095128 | mp-1095128 | TiPOs | # generated using pymatgen
data_TiPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26296183
_cell_length_b 6.26296183
_cell_length_c 3.71258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPOs
_chemical_formula_sum 'Ti3 P3 Os3'
_cell_volume 126.11501882
_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
Ti Ti0 1 0.41460400 0.41460400 0.50000000 1
Ti Ti1 1 0.58539600 0.00000000 0.50000000 1
Ti Ti2 1 0.00000000 0.58539600 0.50000000 1
P P3 1 0.66666700 0.33333300 0.00000000 1
P P4 1 0.33333300 0.66666700 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
Os Os6 1 0.74711800 0.74711800 0.00000000 1
Os Os7 1 0.25288200 0.00000000 0.00000000 1
Os Os8 1 0.00000000 0.25288200 0.00000000 1
| # generated using pymatgen
data_TiPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26296183
_cell_length_b 6.26296183
_cell_length_c 3.71258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPOs
_chemical_formula_sum 'Ti3 P3 Os3'
_cell_volume 126.11501650
_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
Ti Ti0 1 0.41460400 0.41460400 0.50000000 1.0
Ti Ti1 1 0.58539600 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.58539600 0.50000000 1.0
P P3 1 0.66666667 0.33333333 0.00000000 1.0
P P4 1 0.33333333 0.66666667 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.74711800 0.74711800 0.00000000 1.0
Os Os7 1 0.25288200 0.00000000 0.00000000 1.0
Os Os8 1 0.00000000 0.25288200 0.00000000 1.0
| [
[
1.8562935000000012,
3.1751200829449906,
4.429805329641649
],
[
1.856293500000001,
2.2487640620525675,
1.2983244434206225
],
[
1.8562935,
1.806342833833631e-16,
3.66631280343468
],
[
3.712587000000001,
1.8079613816658529,
3.1314808588323175
],
[
3... | [
[
3.712587,
0,
2.273303893053037e-16
],
[
2.076571306414381e-15,
5.423884144997558,
-3.1314810835030493
],
[
0,
0,
6.26296183
]
] | [
22,
22,
22,
15,
15,
15,
76,
76,
76
] | [
1,
1,
1
] | -0.831337 | 0 | 0 | 189 | 189 | [
"Os",
"P",
"Ti"
] |
mp-623532 | mp-623532 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90076446
_cell_length_b 3.90076446
_cell_length_c 3.90076446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_chemical_formula_sum Eu1
_cell_volume 41.96953744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51651400
_cell_length_b 5.51651400
_cell_length_c 5.51651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_chemical_formula_sum Eu4
_cell_volume 167.87815002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
]
] | [
[
3.3781611165394874,
0,
1.9503822300000004
],
[
1.1260537055131619,
3.1849608445943876,
1.9503822300000002
],
[
0,
0,
3.900764459999999
]
] | [
63
] | [
1,
1,
1
] | 0.035042 | 0 | 0.035042 | 225 | 225 | [
"Eu"
] |
mp-19068 | mp-19068 | TmVO4 | # generated using pymatgen
data_TmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93993234
_cell_length_b 5.93993234
_cell_length_c 5.93993234
_cell_angle_alpha 106.34208590
_cell_angle_beta 106.34208590
_cell_angle_gamma 115.92897886
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmVO4
_chemical_formula_sum 'Tm2 V2 O8'
_cell_volume 159.77874446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.25000000 0.75000000 0.50000000 1
V V2 1 0.75000000 0.25000000 0.50000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.32218900 0.50889100 0.18670300 1
O O5 1 0.38548600 0.07218900 0.31329700 1
O O6 1 0.75889100 0.07218900 0.68670300 1
O O7 1 0.32218900 0.13548600 0.81329700 1
O O8 1 0.86451400 0.67781100 0.18670300 1
O O9 1 0.92781100 0.24110900 0.31329700 1
O O10 1 0.92781100 0.61451400 0.68670300 1
O O11 1 0.49110900 0.67781100 0.81329700 1
| # generated using pymatgen
data_TmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12112600
_cell_length_b 7.12112600
_cell_length_c 6.30161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmVO4
_chemical_formula_sum 'Tm4 V4 O16'
_cell_volume 319.55748893
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.00000000 0.25000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm2 1 0.00000000 0.50000000 0.75000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
V V4 1 0.50000000 0.50000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.75000000 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.68670250 0.00000000 0.92781150 1.0
O O9 1 0.50000000 0.31329750 0.17781150 1.0
O O10 1 0.50000000 0.68670250 0.17781150 1.0
O O11 1 0.81329750 0.50000000 0.42781150 1.0
O O12 1 0.50000000 0.18670250 0.57218850 1.0
O O13 1 0.31329750 0.50000000 0.82218850 1.0
O O14 1 0.68670250 0.50000000 0.82218850 1.0
O O15 1 0.00000000 0.31329750 0.07218850 1.0
O O16 1 0.18670250 0.50000000 0.42781150 1.0
O O17 1 0.00000000 0.81329750 0.67781150 1.0
O O18 1 0.00000000 0.18670250 0.67781150 1.0
O O19 1 0.31329750 0.00000000 0.92781150 1.0
O O20 1 0.00000000 0.68670250 0.07218850 1.0
O O21 1 0.81329750 0.00000000 0.32218850 1.0
O O22 1 0.18670250 0.00000000 0.32218850 1.0
O O23 1 0.50000000 0.81329750 0.57218850 1.0
| [
[
0,
0,
0
],
[
3.4757918877167073,
1.1797942833541615,
1.2986376293779176
],
[
-0.9725290934814123,
3.5393828500624838,
1.2986376294679023
],
[
1.2516313971176478,
2.359588566708323,
-1.6713285405770906
],
[
1.0999075224068442,
4.07979470031855... | [
[
5.699952378315766,
0,
-1.671328540667075
],
[
-3.1966895840804694,
4.719177133416646,
-1.671328540487107
],
[
0,
0,
5.939932340000001
]
] | [
69,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.217513 | 2.9608 | 0 | 141 | 141 | [
"O",
"Tm",
"V"
] |
mp-774712 | mp-774712 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426619
_cell_length_b 3.87426619
_cell_length_c 6.85300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000330
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li2 Cu2 S2'
_cell_volume 89.08215335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
S S4 1 0.33333300 0.66666700 0.75000000 1
S S5 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426619
_cell_length_b 3.87426619
_cell_length_c 6.85300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li2 Cu2 S2'
_cell_volume 89.08215617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
S S4 1 0.33333333 0.66666667 0.75000000 1.0
S S5 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.4265035
],
[
1.9371329983768033,
1.1184043324495248,
5.13975525
],
[
-7.63414147313844e-17,
2.2368086648990495,
1.7132517500000004
],
[
1.9371329983768033,
1.1184043324495248,
1.7132517500000009
],
[
-7.634141... | [
[
3.8742659967536066,
0,
1.0974902352221239e-15
],
[
-1.9371329983768044,
3.3552129973485747,
2.3723038443141553e-16
],
[
0,
0,
6.853007
]
] | [
3,
3,
29,
29,
16,
16
] | [
1,
1,
1
] | -0.854296 | 0.8512 | 0.05476 | 194 | 194 | [
"Li",
"Cu",
"S"
] |
mp-760998 | mp-760998 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00706500
_cell_length_b 4.54725200
_cell_length_c 13.64676039
_cell_angle_alpha 87.84658324
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.47241530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.02052400 0.33968100 1
Mn Mn2 1 0.00000000 0.97947600 0.66031900 1
Mn Mn3 1 0.50000000 0.48046500 0.15986700 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.50000000 0.51953500 0.84013300 1
O O6 1 0.50000000 0.80006300 0.60032600 1
O O7 1 0.50000000 0.80961900 0.93614700 1
O O8 1 0.00000000 0.69468500 0.10280400 1
O O9 1 0.00000000 0.69571800 0.76878300 1
O O10 1 0.00000000 0.69407000 0.43400100 1
O O11 1 0.00000000 0.30428200 0.23121700 1
O O12 1 0.00000000 0.30593000 0.56599900 1
O O13 1 0.00000000 0.30531500 0.89719600 1
O O14 1 0.50000000 0.19038100 0.06385300 1
O O15 1 0.50000000 0.19993700 0.39967400 1
F F16 1 0.50000000 0.80158200 0.26727700 1
F F17 1 0.50000000 0.19841800 0.73272300 1
| # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54725200
_cell_length_b 3.00706500
_cell_length_c 13.64676039
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.15341676
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.47241532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02052400 0.00000000 0.66031900 1.0
Mn Mn2 1 0.97947600 0.00000000 0.33968100 1.0
Mn Mn3 1 0.48046500 0.50000000 0.84013300 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.51953500 0.50000000 0.15986700 1.0
O O6 1 0.80006300 0.50000000 0.39967400 1.0
O O7 1 0.80961900 0.50000000 0.06385300 1.0
O O8 1 0.69468500 0.00000000 0.89719600 1.0
O O9 1 0.69571800 0.00000000 0.23121700 1.0
O O10 1 0.69407000 0.00000000 0.56599900 1.0
O O11 1 0.30428200 0.00000000 0.76878300 1.0
O O12 1 0.30593000 0.00000000 0.43400100 1.0
O O13 1 0.30531500 0.00000000 0.10280400 1.0
O O14 1 0.19038100 0.50000000 0.93614700 1.0
O O15 1 0.19993700 0.50000000 0.60032600 1.0
F F16 1 0.80158200 0.50000000 0.73272300 1.0
F F17 1 0.19841800 0.50000000 0.26727700 1.0
| [
[
0,
0,
0
],
[
3.0070649999999994,
4.450778823613026,
4.468187389221588
],
[
3.007065,
0.09326189163985048,
9.00770834782724
],
[
1.5035324999999997,
2.3607881929989034,
2.0928964757971436
],
[
1.5035324999999997,
2.272020357626438,
6.73794... | [
[
3.007065,
0,
1.8412962635390177e-16
],
[
-2.7824224585648423e-16,
4.544040715252876,
-0.17086465295117234
],
[
0,
0,
13.64676039
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.948793 | 0 | 0.050786 | 10 | 10 | [
"F",
"Mn",
"O"
] |
mp-961697 | mp-961697 | ScGeAu | # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45022885
_cell_length_b 4.45022885
_cell_length_c 4.45022885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeAu
_chemical_formula_sum 'Sc1 Ge1 Au1'
_cell_volume 62.32065909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.75000000 0.75000000 1
Ge Ge1 1 0.25000000 0.25000000 0.25000000 1
Au Au2 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29357400
_cell_length_b 6.29357400
_cell_length_c 6.29357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeAu
_chemical_formula_sum 'Sc4 Ge4 Au4'
_cell_volume 249.28263581
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc3 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge4 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge5 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge6 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge7 1 0.25000000 0.75000000 0.25000000 1.0
Au Au8 1 0.00000000 0.00000000 0.50000000 1.0
Au Au9 1 0.00000000 0.50000000 0.00000000 1.0
Au Au10 1 0.50000000 0.00000000 0.00000000 1.0
Au Au11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.2846704122514692,
0.9083991600927308,
2.2251144249999997
],
[
3.854011236754408,
2.7251974802781938,
6.675343275
],
[
2.5693408245029388,
1.816798320185463,
4.450228849999999
]
] | [
[
3.854011236754408,
0,
2.2251144250000006
],
[
1.2846704122514692,
3.633596640370925,
2.225114425
],
[
0,
0,
4.450228849999999
]
] | [
21,
32,
79
] | [
1,
1,
1
] | -0.693089 | 0.3209 | 0.029349 | 216 | 216 | [
"Sc",
"Ge",
"Au"
] |
mp-30366 | mp-30366 | Ca3Au | # generated using pymatgen
data_Ca3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81694400
_cell_length_b 7.86182200
_cell_length_c 9.91693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Au
_chemical_formula_sum 'Ca12 Au4'
_cell_volume 531.48425071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66272300 0.17493300 0.43628300 1
Ca Ca1 1 0.16272300 0.32506700 0.56371700 1
Ca Ca2 1 0.83727700 0.67493300 0.06371700 1
Ca Ca3 1 0.33727700 0.82506700 0.93628300 1
Ca Ca4 1 0.14352700 0.03649700 0.25000000 1
Ca Ca5 1 0.64352700 0.46350300 0.75000000 1
Ca Ca6 1 0.35647300 0.53649700 0.25000000 1
Ca Ca7 1 0.85647300 0.96350300 0.75000000 1
Ca Ca8 1 0.66272300 0.17493300 0.06371700 1
Ca Ca9 1 0.16272300 0.32506700 0.93628300 1
Ca Ca10 1 0.83727700 0.67493300 0.43628300 1
Ca Ca11 1 0.33727700 0.82506700 0.56371700 1
Au Au12 1 0.04990100 0.62199600 0.75000000 1
Au Au13 1 0.54990100 0.87800400 0.25000000 1
Au Au14 1 0.45009900 0.12199600 0.75000000 1
Au Au15 1 0.95009900 0.37800400 0.25000000 1
| # generated using pymatgen
data_Ca3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81694400
_cell_length_b 7.86182200
_cell_length_c 9.91693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Au
_chemical_formula_sum 'Ca12 Au4'
_cell_volume 531.48425071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66272300 0.17493300 0.43628300 1.0
Ca Ca1 1 0.16272300 0.32506700 0.56371700 1.0
Ca Ca2 1 0.83727700 0.67493300 0.06371700 1.0
Ca Ca3 1 0.33727700 0.82506700 0.93628300 1.0
Ca Ca4 1 0.14352700 0.03649700 0.25000000 1.0
Ca Ca5 1 0.64352700 0.46350300 0.75000000 1.0
Ca Ca6 1 0.35647300 0.53649700 0.25000000 1.0
Ca Ca7 1 0.85647300 0.96350300 0.75000000 1.0
Ca Ca8 1 0.66272300 0.17493300 0.06371700 1.0
Ca Ca9 1 0.16272300 0.32506700 0.93628300 1.0
Ca Ca10 1 0.83727700 0.67493300 0.43628300 1.0
Ca Ca11 1 0.33727700 0.82506700 0.56371700 1.0
Au Au12 1 0.04990100 0.62199600 0.75000000 1.0
Au Au13 1 0.54990100 0.87800400 0.25000000 1.0
Au Au14 1 0.45009900 0.12199600 0.75000000 1.0
Au Au15 1 0.95009900 0.37800400 0.25000000 1.0
| [
[
4.517745578512,
1.375292107926,
4.326590152605
],
[
1.1092735785119998,
2.555618892074,
5.590344847395
],
[
5.707670421488,
5.306203107926,
0.6318773473950007
],
[
2.2991984214879997,
6.486529892074,
9.285057652605001
],
[
0.9784155214879999,
... | [
[
6.816944,
0,
4.1741743247833774e-16
],
[
-4.813977573883122e-16,
7.861822,
4.813977573883122e-16
],
[
0,
0,
9.916935
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.481327 | 0 | 0.004153 | 62 | 62 | [
"Ca",
"Au"
] |
mp-1187039 | mp-1187039 | SmPd2Pb | # generated using pymatgen
data_SmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93216031
_cell_length_b 4.93216031
_cell_length_c 4.93216031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd2Pb
_chemical_formula_sum 'Sm1 Pd2 Pb1'
_cell_volume 84.83919789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97512800
_cell_length_b 6.97512800
_cell_length_c 6.97512800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd2Pb
_chemical_formula_sum 'Sm4 Pd8 Pb4'
_cell_volume 339.35679188
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.271376123997333,
3.0203190222768264,
7.398240465000002
],
[
1.423792041332445,
1.0067730074256103,
2.466080155000002
],
[
2.8475840826648895,
2.0135460148512188,
4.932160310000001
]
] | [
[
4.271376123997333,
0,
2.466080155
],
[
1.4237920413324443,
4.027092029702434,
2.4660801550000007
],
[
0,
0,
4.932160310000001
]
] | [
62,
46,
46,
82
] | [
1,
1,
1
] | -0.667405 | 0 | 0.024023 | 225 | 225 | [
"Pb",
"Pd",
"Sm"
] |
mp-1102515 | mp-1102515 | ZnSe2 | # generated using pymatgen
data_ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37412900
_cell_length_b 6.37412900
_cell_length_c 6.37412900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSe2
_chemical_formula_sum 'Zn4 Se8'
_cell_volume 258.97780493
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.10852300 0.89147700 0.39147700 1
Se Se5 1 0.89147700 0.39147700 0.10852300 1
Se Se6 1 0.39147700 0.10852300 0.89147700 1
Se Se7 1 0.60852300 0.60852300 0.60852300 1
Se Se8 1 0.89147700 0.10852300 0.60852300 1
Se Se9 1 0.10852300 0.60852300 0.89147700 1
Se Se10 1 0.60852300 0.89147700 0.10852300 1
Se Se11 1 0.39147700 0.39147700 0.39147700 1
| # generated using pymatgen
data_ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37412900
_cell_length_b 6.37412900
_cell_length_c 6.37412900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSe2
_chemical_formula_sum 'Zn4 Se8'
_cell_volume 258.97780493
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.10852300 0.89147700 0.39147700 1.0
Se Se5 1 0.89147700 0.39147700 0.10852300 1.0
Se Se6 1 0.39147700 0.10852300 0.89147700 1.0
Se Se7 1 0.60852300 0.60852300 0.60852300 1.0
Se Se8 1 0.89147700 0.10852300 0.60852300 1.0
Se Se9 1 0.10852300 0.60852300 0.89147700 1.0
Se Se10 1 0.60852300 0.89147700 0.10852300 1.0
Se Se11 1 0.39147700 0.39147700 0.39147700 1.0
| [
[
3.1870645,
3.1870645,
3.9030283386011594e-16
],
[
3.1870645,
0,
3.1870645
],
[
-1.9515141693005797e-16,
3.1870645,
3.1870645
],
[
0,
0,
0
],
[
0.6917396014669996,
5.682389398533,
2.4953248985330005
],
[
5.682389398533,
2.49532... | [
[
6.374129,
0,
3.9030283386011594e-16
],
[
-3.9030283386011594e-16,
6.374129,
3.9030283386011594e-16
],
[
0,
0,
6.374129
]
] | [
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.644162 | 1.1764 | 0 | 205 | 205 | [
"Se",
"Zn"
] |
mp-861880 | mp-861880 | AcCdRh2 | # generated using pymatgen
data_AcCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92067689
_cell_length_b 4.92067689
_cell_length_c 4.92067689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdRh2
_chemical_formula_sum 'Ac1 Cd1 Rh2'
_cell_volume 84.24799016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_AcCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95888799
_cell_length_b 6.95888799
_cell_length_c 6.95888799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdRh2
_chemical_formula_sum 'Ac4 Cd4 Rh8'
_cell_volume 336.99195975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.840954127036671,
2.0088579282675374,
4.920676889999999
],
[
0,
0,
0
],
[
4.2614311905550055,
3.013286892401307,
7.381015334999999
],
[
1.4204770635183348,
1.0044289641337683,
2.4603384449999988
]
] | [
[
4.261431190555006,
0,
2.4603384449999997
],
[
1.4204770635183344,
4.017715856535077,
2.460338444999999
],
[
0,
0,
4.920676889999999
]
] | [
89,
48,
45,
45
] | [
1,
1,
1
] | -0.353525 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Rh"
] |
mp-1227700 | mp-1227700 | BaSr4Cl10 | # generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.18596121
_cell_length_b 18.18596121
_cell_length_c 18.18596121
_cell_angle_alpha 164.09801406
_cell_angle_beta 164.09801406
_cell_angle_gamma 22.56218844
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr4Cl10
_chemical_formula_sum 'Ba1 Sr4 Cl10'
_cell_volume 451.44375821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.39805400 0.39805400 0.00000000 1
Sr Sr2 1 0.79964200 0.79964200 0.00000000 1
Sr Sr3 1 0.20035800 0.20035800 0.00000000 1
Sr Sr4 1 0.60194600 0.60194600 0.00000000 1
Cl Cl5 1 0.55323700 0.05323700 0.50000000 1
Cl Cl6 1 0.75000000 0.25000000 0.50000000 1
Cl Cl7 1 0.15105100 0.65105100 0.50000000 1
Cl Cl8 1 0.94676300 0.44676300 0.50000000 1
Cl Cl9 1 0.34894900 0.84894900 0.50000000 1
Cl Cl10 1 0.44676300 0.94676300 0.50000000 1
Cl Cl11 1 0.65105100 0.15105100 0.50000000 1
Cl Cl12 1 0.05323700 0.55323700 0.50000000 1
Cl Cl13 1 0.84894900 0.34894900 0.50000000 1
Cl Cl14 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03118400
_cell_length_b 5.03118400
_cell_length_c 35.66919001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr4Cl10
_chemical_formula_sum 'Ba2 Sr8 Cl20'
_cell_volume 902.88751725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.60194600 1.0
Sr Sr3 1 0.50000000 0.50000000 0.70035800 1.0
Sr Sr4 1 0.00000000 0.00000000 0.79964200 1.0
Sr Sr5 1 0.50000000 0.50000000 0.89805400 1.0
Sr Sr6 1 0.50000000 0.50000000 0.10194600 1.0
Sr Sr7 1 0.00000000 0.00000000 0.20035800 1.0
Sr Sr8 1 0.50000000 0.50000000 0.29964200 1.0
Sr Sr9 1 0.00000000 0.00000000 0.39805400 1.0
Cl Cl10 1 0.50000000 0.00000000 0.94676300 1.0
Cl Cl11 1 0.50000000 0.00000000 0.75000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.84894900 1.0
Cl Cl13 1 0.50000000 0.00000000 0.55323700 1.0
Cl Cl14 1 0.00000000 0.50000000 0.65105100 1.0
Cl Cl15 1 0.00000000 0.50000000 0.55323700 1.0
Cl Cl16 1 0.50000000 0.00000000 0.84894900 1.0
Cl Cl17 1 0.00000000 0.50000000 0.94676300 1.0
Cl Cl18 1 0.50000000 0.00000000 0.65105100 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75000000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.44676300 1.0
Cl Cl21 1 0.00000000 0.50000000 0.25000000 1.0
Cl Cl22 1 0.50000000 0.00000000 0.34894900 1.0
Cl Cl23 1 0.00000000 0.50000000 0.05323700 1.0
Cl Cl24 1 0.50000000 0.00000000 0.15105100 1.0
Cl Cl25 1 0.50000000 0.00000000 0.05323700 1.0
Cl Cl26 1 0.00000000 0.50000000 0.34894900 1.0
Cl Cl27 1 0.50000000 0.00000000 0.44676300 1.0
Cl Cl28 1 0.00000000 0.50000000 0.15105100 1.0
Cl Cl29 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.944739143631658,
1.9830531971571632,
13.92394281194301
],
[
3.9067440555600643,
3.983712322150131,
9.785543857221365
],
[
0.978872327221311,
0.9981574672682975,
7.008529832422931
],
[
2.940877239149718,
2.9988165922612655,
... | [
[
4.982817952162064,
0,
-0.6959437599700546
],
[
-0.09720156938068833,
4.981869789418429,
-0.695943760385647
],
[
0,
0,
18.18596121
]
] | [
56,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.903851 | 5.1547 | 0.005478 | 139 | 139 | [
"Ba",
"Cl",
"Sr"
] |
mp-27607 | mp-27607 | Bi4Se3 | # generated using pymatgen
data_Bi4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.84029066
_cell_length_b 13.84029066
_cell_length_c 13.84029047
_cell_angle_alpha 17.99432315
_cell_angle_beta 17.99432315
_cell_angle_gamma 17.99432098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Se3
_chemical_formula_sum 'Bi4 Se3'
_cell_volume 220.91260207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.71247200 0.71247200 0.71247200 1
Bi Bi1 1 0.28752800 0.28752800 0.28752800 1
Bi Bi2 1 0.85456800 0.85456800 0.85456800 1
Bi Bi3 1 0.14543200 0.14543200 0.14543200 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.58378300 0.58378300 0.58378300 1
Se Se6 1 0.41621700 0.41621700 0.41621700 1
| # generated using pymatgen
data_Bi4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32884224
_cell_length_b 4.32884224
_cell_length_c 40.83829290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Se3
_chemical_formula_sum 'Bi12 Se9'
_cell_volume 662.73778082
_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
Bi Bi0 1 0.00000000 0.00000000 0.71247200 1.0
Bi Bi1 1 0.33333333 0.66666667 0.95419467 1.0
Bi Bi2 1 0.00000000 0.00000000 0.85456800 1.0
Bi Bi3 1 0.33333333 0.66666667 0.81209867 1.0
Bi Bi4 1 0.66666667 0.33333333 0.04580533 1.0
Bi Bi5 1 0.00000000 0.00000000 0.28752800 1.0
Bi Bi6 1 0.66666667 0.33333333 0.18790133 1.0
Bi Bi7 1 0.00000000 0.00000000 0.14543200 1.0
Bi Bi8 1 0.33333333 0.66666667 0.37913867 1.0
Bi Bi9 1 0.66666667 0.33333333 0.62086133 1.0
Bi Bi10 1 0.33333333 0.66666667 0.52123467 1.0
Bi Bi11 1 0.66666667 0.33333333 0.47876533 1.0
Se Se12 1 0.00000000 0.00000000 0.00000000 1.0
Se Se13 1 0.66666667 0.33333333 0.91711633 1.0
Se Se14 1 0.66666667 0.33333333 0.74955033 1.0
Se Se15 1 0.66666667 0.33333333 0.33333333 1.0
Se Se16 1 0.33333333 0.66666667 0.25044967 1.0
Se Se17 1 0.33333333 0.66666667 0.08288367 1.0
Se Se18 1 0.33333333 0.66666667 0.66666667 1.0
Se Se19 1 0.00000000 0.00000000 0.58378300 1.0
Se Se20 1 0.00000000 0.00000000 0.41621700 1.0
| [
[
4.531163980538072,
2.659793783893433,
12.903054835993814
],
[
1.8286143413301166,
1.073396831167135,
2.291171958829243
],
[
5.434863040962254,
3.190265237531079,
7.195494028130503
],
[
0.9249152809059344,
0.5429253775294886,
7.998732766692545
],
[
... | [
[
4.275580823680791,
0,
0.6769681624115247
],
[
2.0841974981873976,
3.733190615060568,
0.6769681624115247
],
[
0,
0,
13.84029047
]
] | [
83,
83,
83,
83,
34,
34,
34
] | [
1,
1,
1
] | -0.472229 | 0.0037 | 0.005929 | 166 | 166 | [
"Bi",
"Se"
] |
mp-4676 | mp-4676 | La3(B3Ru4)2 | # generated using pymatgen
data_La3(B3Ru4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09081087
_cell_length_b 9.24147981
_cell_length_c 5.65958485
_cell_angle_alpha 81.41711156
_cell_angle_beta 64.90081590
_cell_angle_gamma 33.68207254
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(B3Ru4)2
_chemical_formula_sum 'La3 B6 Ru8'
_cell_volume 242.26923014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.81799000 0.81799000 0.18201000 1
La La2 1 0.18201000 0.18201000 0.81799000 1
B B3 1 0.66916100 0.33083900 0.66916100 1
B B4 1 0.33083900 0.66916100 0.33083900 1
B B5 1 0.16499400 0.49306600 0.50693400 1
B B6 1 0.49306600 0.16499400 0.83500600 1
B B7 1 0.83500600 0.50693400 0.49306600 1
B B8 1 0.50693400 0.83500600 0.16499400 1
Ru Ru9 1 0.91418600 0.91418600 0.58581400 1
Ru Ru10 1 0.41318000 0.41318000 0.58682000 1
Ru Ru11 1 0.58682000 0.58682000 0.41318000 1
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1
Ru Ru13 1 0.75000000 0.75000000 0.75000000 1
Ru Ru14 1 0.08581400 0.08581400 0.41418600 1
Ru Ru15 1 0.58581400 0.58581400 0.91418600 1
Ru Ru16 1 0.41418600 0.41418600 0.08581400 1
| # generated using pymatgen
data_La3(B3Ru4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58773400
_cell_length_b 9.84382200
_cell_length_c 17.61808800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(B3Ru4)2
_chemical_formula_sum 'La12 B24 Ru32'
_cell_volume 969.07692019
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.31799000 1.0
La La2 1 0.00000000 0.00000000 0.18201000 1.0
La La3 1 0.00000000 0.50000000 0.50000000 1.0
La La4 1 0.50000000 0.50000000 0.81799000 1.0
La La5 1 0.00000000 0.50000000 0.68201000 1.0
La La6 1 0.50000000 0.00000000 0.50000000 1.0
La La7 1 0.00000000 0.00000000 0.81799000 1.0
La La8 1 0.50000000 0.00000000 0.68201000 1.0
La La9 1 0.50000000 0.50000000 0.00000000 1.0
La La10 1 0.00000000 0.50000000 0.31799000 1.0
La La11 1 0.50000000 0.50000000 0.18201000 1.0
B B12 1 0.50000000 0.16916100 0.00000000 1.0
B B13 1 0.00000000 0.33083900 0.00000000 1.0
B B14 1 0.50000000 0.33596400 0.32903000 1.0
B B15 1 0.00000000 0.16403600 0.32903000 1.0
B B16 1 0.50000000 0.16403600 0.17097000 1.0
B B17 1 0.00000000 0.33596400 0.17097000 1.0
B B18 1 0.50000000 0.66916100 0.50000000 1.0
B B19 1 0.00000000 0.83083900 0.50000000 1.0
B B20 1 0.50000000 0.83596400 0.82903000 1.0
B B21 1 0.00000000 0.66403600 0.82903000 1.0
B B22 1 0.50000000 0.66403600 0.67097000 1.0
B B23 1 0.00000000 0.83596400 0.67097000 1.0
B B24 1 0.00000000 0.16916100 0.50000000 1.0
B B25 1 0.50000000 0.33083900 0.50000000 1.0
B B26 1 0.00000000 0.33596400 0.82903000 1.0
B B27 1 0.50000000 0.16403600 0.82903000 1.0
B B28 1 0.00000000 0.16403600 0.67097000 1.0
B B29 1 0.50000000 0.33596400 0.67097000 1.0
B B30 1 0.00000000 0.66916100 0.00000000 1.0
B B31 1 0.50000000 0.83083900 0.00000000 1.0
B B32 1 0.00000000 0.83596400 0.32903000 1.0
B B33 1 0.50000000 0.66403600 0.32903000 1.0
B B34 1 0.00000000 0.66403600 0.17097000 1.0
B B35 1 0.50000000 0.83596400 0.17097000 1.0
Ru Ru36 1 0.75000000 0.25000000 0.41418600 1.0
Ru Ru37 1 0.00000000 0.00000000 0.41318000 1.0
Ru Ru38 1 0.50000000 0.00000000 0.08682000 1.0
Ru Ru39 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru40 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru41 1 0.25000000 0.25000000 0.08581400 1.0
Ru Ru42 1 0.75000000 0.25000000 0.08581400 1.0
Ru Ru43 1 0.25000000 0.25000000 0.41418600 1.0
Ru Ru44 1 0.75000000 0.75000000 0.91418600 1.0
Ru Ru45 1 0.00000000 0.50000000 0.91318000 1.0
Ru Ru46 1 0.50000000 0.50000000 0.58682000 1.0
Ru Ru47 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru48 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru49 1 0.25000000 0.75000000 0.58581400 1.0
Ru Ru50 1 0.75000000 0.75000000 0.58581400 1.0
Ru Ru51 1 0.25000000 0.75000000 0.91418600 1.0
Ru Ru52 1 0.25000000 0.25000000 0.91418600 1.0
Ru Ru53 1 0.50000000 0.00000000 0.91318000 1.0
Ru Ru54 1 0.00000000 0.00000000 0.58682000 1.0
Ru Ru55 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru56 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru57 1 0.75000000 0.25000000 0.58581400 1.0
Ru Ru58 1 0.25000000 0.25000000 0.58581400 1.0
Ru Ru59 1 0.75000000 0.25000000 0.91418600 1.0
Ru Ru60 1 0.25000000 0.75000000 0.41418600 1.0
Ru Ru61 1 0.50000000 0.50000000 0.41318000 1.0
Ru Ru62 1 0.00000000 0.50000000 0.08682000 1.0
Ru Ru63 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru64 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru65 1 0.75000000 0.75000000 0.08581400 1.0
Ru Ru66 1 0.25000000 0.75000000 0.08581400 1.0
Ru Ru67 1 0.75000000 0.75000000 0.41418600 1.0
| [
[
0,
0,
0
],
[
4.356833653469469,
1.6393256745603179e-15,
4.745892186605268
],
[
0.9694339701805383,
1.092883783040212e-15,
6.184860967608453
],
[
5.326267625662167,
3.2567202253737877,
1.6892733500059354
],
[
2.6631338128538395,
1.665190772685... | [
[
5.326267623650007,
0,
1.6892733515615326
],
[
2.6631338148659998,
4.921910998059157,
0.8446366734297761
],
[
0,
0,
9.241479802652188
]
] | [
57,
57,
57,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.445874 | 0 | 0 | 69 | 69 | [
"B",
"La",
"Ru"
] |
mp-1114347 | mp-1114347 | KRb2AlF6 | # generated using pymatgen
data_KRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24486728
_cell_length_b 6.24486728
_cell_length_c 6.24486728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2AlF6
_chemical_formula_sum 'K1 Rb2 Al1 F6'
_cell_volume 172.20852244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.79127700 0.20872300 0.20872300 1
F F5 1 0.20872300 0.20872300 0.79127700 1
F F6 1 0.20872300 0.79127700 0.79127700 1
F F7 1 0.20872300 0.79127700 0.20872300 1
F F8 1 0.79127700 0.20872300 0.79127700 1
F F9 1 0.79127700 0.79127700 0.20872300 1
| # generated using pymatgen
data_KRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83157600
_cell_length_b 8.83157600
_cell_length_c 8.83157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2AlF6
_chemical_formula_sum 'K4 Rb8 Al4 F24'
_cell_volume 688.83409037
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.20872300 0.00000000 1.0
F F17 1 0.70872300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.79127700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.70872300 1.0
F F20 1 0.00000000 0.50000000 0.29127700 1.0
F F21 1 0.79127700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.70872300 0.50000000 1.0
F F23 1 0.70872300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.29127700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.20872300 1.0
F F26 1 0.00000000 0.00000000 0.79127700 1.0
F F27 1 0.79127700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.20872300 0.50000000 1.0
F F29 1 0.20872300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.79127700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.20872300 1.0
F F32 1 0.50000000 0.50000000 0.79127700 1.0
F F33 1 0.29127700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.70872300 0.00000000 1.0
F F35 1 0.20872300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.29127700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.70872300 1.0
F F38 1 0.50000000 0.00000000 0.29127700 1.0
F F39 1 0.29127700 0.50000000 0.00000000 1.0
| [
[
3.6054758051614852,
2.5494563912337154,
6.244867279999999
],
[
1.8027379025807435,
1.2747281956168586,
3.122433639999999
],
[
5.408213707742229,
3.8241845868505724,
9.367300919999998
],
[
0,
0,
0
],
[
2.5552836290614627,
4.034652409772481,
... | [
[
5.40821370774223,
0,
3.1224336399999992
],
[
1.8027379025807424,
5.09891278246743,
3.1224336399999992
],
[
0,
0,
6.24486728
]
] | [
19,
37,
37,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.429508 | 6.4284 | 0 | 225 | 225 | [
"Al",
"F",
"K",
"Rb"
] |
mp-1104380 | mp-1104380 | NdMg5Ni | # generated using pymatgen
data_NdMg5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14455100
_cell_length_b 5.60938028
_cell_length_c 14.30407000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.68048627
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg5Ni
_chemical_formula_sum 'Nd2 Mg10 Ni2'
_cell_volume 309.02137116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61454500 0.22909000 0.25000000 1
Nd Nd1 1 0.38545500 0.77091000 0.75000000 1
Mg Mg2 1 0.90083800 0.80167600 0.35797500 1
Mg Mg3 1 0.09916200 0.19832400 0.64202500 1
Mg Mg4 1 0.90083800 0.80167600 0.14202500 1
Mg Mg5 1 0.09916200 0.19832400 0.85797500 1
Mg Mg6 1 0.20556500 0.41113100 0.42563900 1
Mg Mg7 1 0.79443500 0.58886900 0.57436100 1
Mg Mg8 1 0.20556500 0.41113100 0.07436100 1
Mg Mg9 1 0.79443500 0.58886900 0.92563900 1
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1
Ni Ni12 1 0.31635600 0.63271100 0.25000000 1
Ni Ni13 1 0.68364400 0.36728900 0.75000000 1
| # generated using pymatgen
data_NdMg5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14455100
_cell_length_b 10.42512800
_cell_length_c 14.30407000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg5Ni
_chemical_formula_sum 'Nd4 Mg20 Ni4'
_cell_volume 618.04274226
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.11454500 0.25000000 1.0
Nd Nd1 1 0.00000000 0.38545500 0.75000000 1.0
Nd Nd2 1 0.00000000 0.61454500 0.25000000 1.0
Nd Nd3 1 0.50000000 0.88545500 0.75000000 1.0
Mg Mg4 1 0.50000000 0.40083800 0.35797500 1.0
Mg Mg5 1 0.00000000 0.09916200 0.64202500 1.0
Mg Mg6 1 0.50000000 0.40083800 0.14202500 1.0
Mg Mg7 1 0.00000000 0.09916200 0.85797500 1.0
Mg Mg8 1 0.00000000 0.20556550 0.42563900 1.0
Mg Mg9 1 0.50000000 0.29443450 0.57436100 1.0
Mg Mg10 1 0.00000000 0.20556550 0.07436100 1.0
Mg Mg11 1 0.50000000 0.29443450 0.92563900 1.0
Mg Mg12 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg13 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg14 1 0.00000000 0.90083800 0.35797500 1.0
Mg Mg15 1 0.50000000 0.59916200 0.64202500 1.0
Mg Mg16 1 0.00000000 0.90083800 0.14202500 1.0
Mg Mg17 1 0.50000000 0.59916200 0.85797500 1.0
Mg Mg18 1 0.50000000 0.70556550 0.42563900 1.0
Mg Mg19 1 0.00000000 0.79443450 0.57436100 1.0
Mg Mg20 1 0.50000000 0.70556550 0.07436100 1.0
Mg Mg21 1 0.00000000 0.79443450 0.92563900 1.0
Mg Mg22 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg23 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni24 1 0.00000000 0.31635550 0.25000000 1.0
Ni Ni25 1 0.50000000 0.18364450 0.75000000 1.0
Ni Ni26 1 0.50000000 0.81635550 0.25000000 1.0
Ni Ni27 1 0.00000000 0.68364450 0.75000000 1.0
| [
[
2.0722756145274537,
1.194146286663628,
3.5760175000000003
],
[
3.853959554448222e-7,
4.018417712915699,
10.7280525
],
[
2.072275900776599,
4.178787456926758,
5.12049945825
],
[
9.914681025421197e-8,
1.0337765426525707,
9.183570541749999
],
[
2.07... | [
[
4.144551,
0,
2.537805558026481e-16
],
[
-2.0722750000765906,
5.212563999579328,
3.434754802551142e-16
],
[
0,
0,
14.30407
]
] | [
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | -0.144954 | 0 | 0.000648 | 63 | 63 | [
"Mg",
"Nd",
"Ni"
] |
mp-510662 | mp-510662 | CsUAgSe3 | # generated using pymatgen
data_CsUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30008084
_cell_length_b 8.30008084
_cell_length_c 10.94223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.05764018
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUAgSe3
_chemical_formula_sum 'Cs2 U2 Ag2 Se6'
_cell_volume 376.25564602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25518100 0.74481900 0.75000000 1
Cs Cs1 1 0.74481900 0.25518100 0.25000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.54136300 0.45863700 0.75000000 1
Ag Ag5 1 0.45863700 0.54136300 0.25000000 1
Se Se6 1 0.94146900 0.05853100 0.75000000 1
Se Se7 1 0.05853100 0.94146900 0.25000000 1
Se Se8 1 0.61713800 0.38286200 0.96160900 1
Se Se9 1 0.38286200 0.61713800 0.03839100 1
Se Se10 1 0.38286200 0.61713800 0.46160900 1
Se Se11 1 0.61713800 0.38286200 0.53839100 1
| # generated using pymatgen
data_CsUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28837200
_cell_length_b 16.03668399
_cell_length_c 10.94223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUAgSe3
_chemical_formula_sum 'Cs4 U4 Ag4 Se12'
_cell_volume 752.51129120
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.24481900 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25518100 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74481900 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75518100 0.75000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.50000000 1.0
U U6 1 0.50000000 0.50000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag8 1 0.00000000 0.45863700 0.25000000 1.0
Ag Ag9 1 0.50000000 0.04136300 0.75000000 1.0
Ag Ag10 1 0.50000000 0.95863700 0.25000000 1.0
Ag Ag11 1 0.00000000 0.54136300 0.75000000 1.0
Se Se12 1 0.00000000 0.05853100 0.25000000 1.0
Se Se13 1 0.50000000 0.44146900 0.75000000 1.0
Se Se14 1 0.00000000 0.38286200 0.03839100 1.0
Se Se15 1 0.50000000 0.11713800 0.96160900 1.0
Se Se16 1 0.50000000 0.11713800 0.53839100 1.0
Se Se17 1 0.00000000 0.38286200 0.46160900 1.0
Se Se18 1 0.50000000 0.55853100 0.25000000 1.0
Se Se19 1 0.00000000 0.94146900 0.75000000 1.0
Se Se20 1 0.50000000 0.88286200 0.03839100 1.0
Se Se21 1 0.00000000 0.61713800 0.96160900 1.0
Se Se22 1 0.00000000 0.61713800 0.53839100 1.0
Se Se23 1 0.50000000 0.88286200 0.46160900 1.0
| [
[
2.144185998894125,
3.926084937866915,
2.735558500000001
],
[
-1.868347068098937e-16,
4.092257057376335,
8.2066755
],
[
0,
0,
0
],
[
0,
0,
5.471117
],
[
6.224545071181086e-16,
7.355016635344758,
2.7355585000000007
],
[
2.1441859988... | [
[
4.288371997788248,
0,
1.2147969180526847e-15
],
[
-2.144185998894123,
8.01834199524325,
5.082333716685137e-16
],
[
0,
0,
10.942234
]
] | [
55,
55,
92,
92,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.280083 | 0 | 0 | 63 | 63 | [
"Ag",
"Cs",
"Se",
"U"
] |
mp-865215 | mp-865215 | TmHfRu2 | # generated using pymatgen
data_TmHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65935568
_cell_length_b 4.65935568
_cell_length_c 4.65935568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHfRu2
_chemical_formula_sum 'Tm1 Hf1 Ru2'
_cell_volume 71.52577896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TmHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58932399
_cell_length_b 6.58932399
_cell_length_c 6.58932399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHfRu2
_chemical_formula_sum 'Tm4 Hf4 Ru8'
_cell_volume 286.10311514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.690080256098212,
1.90217399102309,
4.659355680000001
],
[
4.0351203841473176,
2.853260986534635,
6.98903352
],
[
1.345040128049106,
0.9510869955115454,
2.3296778400000004
]
] | [
[
4.0351203841473176,
0,
2.3296778400000004
],
[
1.345040128049106,
3.80434798204618,
2.3296778400000004
],
[
0,
0,
4.65935568
]
] | [
69,
72,
44,
44
] | [
1,
1,
1
] | -0.631434 | 0 | 0 | 225 | 225 | [
"Tm",
"Hf",
"Ru"
] |
mp-1103567 | mp-1103567 | Zr4NiP | # generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16146000 0.66160700 0.50000000 1
Zr Zr1 1 0.83854000 0.33839300 0.50000000 1
Zr Zr2 1 0.66160700 0.83854000 0.50000000 1
Zr Zr3 1 0.33839300 0.16146000 0.50000000 1
Zr Zr4 1 0.16146000 0.33839300 0.00000000 1
Zr Zr5 1 0.83854000 0.66160700 0.00000000 1
Zr Zr6 1 0.66160700 0.16146000 0.00000000 1
Zr Zr7 1 0.33839300 0.83854000 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
| # generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66160700 0.16146000 0.50000000 1.0
Zr Zr1 1 0.33839300 0.83854000 0.50000000 1.0
Zr Zr2 1 0.83854000 0.66160700 0.50000000 1.0
Zr Zr3 1 0.16146000 0.33839300 0.50000000 1.0
Zr Zr4 1 0.33839300 0.16146000 0.00000000 1.0
Zr Zr5 1 0.66160700 0.83854000 0.00000000 1.0
Zr Zr6 1 0.16146000 0.66160700 0.00000000 1.0
Zr Zr7 1 0.83854000 0.33839300 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1.0
P P10 1 0.50000000 0.50000000 0.25000000 1.0
P P11 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
2.6776920000000004,
1.04667397614,
4.288906412313
],
[
2.6776919999999995,
5.43588502386,
2.1936525876870006
],
[
2.6776919999999995,
4.288906412313,
5.43588502386
],
[
2.677692,
2.193652587687,
1.0466739761400004
],
[
-6.409029673153419e-17,
... | [
[
5.355384,
0,
3.2792269369024745e-16
],
[
-3.9694225648169336e-16,
6.482559,
3.9694225648169336e-16
],
[
0,
0,
6.482559
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.652526 | 0 | 0.074203 | 124 | 124 | [
"Ni",
"P",
"Zr"
] |
mp-12923 | mp-12923 | SrPIr | # generated using pymatgen
data_SrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38356700
_cell_length_b 6.38356700
_cell_length_c 6.38356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPIr
_chemical_formula_sum 'Sr4 P4 Ir4'
_cell_volume 260.12989336
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61895900 0.38104100 0.88104100 1
Sr Sr1 1 0.38104100 0.88104100 0.61895900 1
Sr Sr2 1 0.11895900 0.11895900 0.11895900 1
Sr Sr3 1 0.88104100 0.61895900 0.38104100 1
P P4 1 0.16139900 0.33860100 0.66139900 1
P P5 1 0.66139900 0.16139900 0.33860100 1
P P6 1 0.33860100 0.66139900 0.16139900 1
P P7 1 0.83860100 0.83860100 0.83860100 1
Ir Ir8 1 0.59169400 0.90830600 0.09169400 1
Ir Ir9 1 0.09169400 0.59169400 0.90830600 1
Ir Ir10 1 0.40830600 0.40830600 0.40830600 1
Ir Ir11 1 0.90830600 0.09169400 0.59169400 1
| # generated using pymatgen
data_SrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38356700
_cell_length_b 6.38356700
_cell_length_c 6.38356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPIr
_chemical_formula_sum 'Sr4 P4 Ir4'
_cell_volume 260.12989336
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61895900 0.38104100 0.88104100 1.0
Sr Sr1 1 0.38104100 0.88104100 0.61895900 1.0
Sr Sr2 1 0.11895900 0.11895900 0.11895900 1.0
Sr Sr3 1 0.88104100 0.61895900 0.38104100 1.0
P P4 1 0.16139900 0.33860100 0.66139900 1.0
P P5 1 0.66139900 0.16139900 0.33860100 1.0
P P6 1 0.33860100 0.66139900 0.16139900 1.0
P P7 1 0.83860100 0.83860100 0.83860100 1.0
Ir Ir8 1 0.59169400 0.90830600 0.09169400 1.0
Ir Ir9 1 0.09169400 0.59169400 0.90830600 1.0
Ir Ir10 1 0.40830600 0.40830600 0.40830600 1.0
Ir Ir11 1 0.90830600 0.09169400 0.59169400 1.0
| [
[
3.9511662467530004,
2.4324007532470002,
5.624184253247001
],
[
2.432400753247,
5.624184253247,
3.951166246753001
],
[
0.759382746753,
0.759382746753,
0.7593827467530001
],
[
5.624184253247,
3.9511662467530004,
2.4324007532470007
],
[
1.0303013302... | [
[
6.383567,
0,
3.908807446846336e-16
],
[
-3.908807446846336e-16,
6.383567,
3.908807446846336e-16
],
[
0,
0,
6.383567
]
] | [
38,
38,
38,
38,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.983722 | 0 | 0 | 198 | 198 | [
"Sr",
"P",
"Ir"
] |
mp-1218499 | mp-1218499 | Sr3LaTa3O12 | # generated using pymatgen
data_Sr3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73969665
_cell_length_b 9.73969665
_cell_length_c 9.73969720
_cell_angle_alpha 33.95015768
_cell_angle_beta 33.95015768
_cell_angle_gamma 33.95015509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaTa3O12
_chemical_formula_sum 'Sr3 La1 Ta3 O12'
_cell_volume 256.84039464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13834500 0.13834500 0.13834500 1
Sr Sr1 1 0.71358100 0.71358100 0.71358100 1
Sr Sr2 1 0.28595900 0.28595900 0.28595900 1
La La3 1 0.85599200 0.85599200 0.85599200 1
Ta Ta4 1 0.57697600 0.57697600 0.57697600 1
Ta Ta5 1 0.42303200 0.42303200 0.42303200 1
Ta Ta6 1 0.00013500 0.00013500 0.00013500 1
O O7 1 0.79273200 0.79273200 0.29316300 1
O O8 1 0.29316300 0.79273200 0.79273200 1
O O9 1 0.79273200 0.29316300 0.79273200 1
O O10 1 0.20925700 0.20925700 0.70574200 1
O O11 1 0.70574200 0.20925700 0.20925700 1
O O12 1 0.20925700 0.70574200 0.20925700 1
O O13 1 0.37485000 0.37485000 0.88274300 1
O O14 1 0.88274300 0.37485000 0.37485000 1
O O15 1 0.37485000 0.88274300 0.37485000 1
O O16 1 0.62738900 0.62738900 0.11587800 1
O O17 1 0.11587800 0.62738900 0.62738900 1
O O18 1 0.62738900 0.11587800 0.62738900 1
| # generated using pymatgen
data_Sr3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68712029
_cell_length_b 5.68712029
_cell_length_c 27.50863928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaTa3O12
_chemical_formula_sum 'Sr9 La3 Ta9 O36'
_cell_volume 770.52115749
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.19498833 1.0
Sr Sr1 1 0.00000000 0.00000000 0.28641900 1.0
Sr Sr2 1 0.66666667 0.33333333 0.04737433 1.0
Sr Sr3 1 0.33333333 0.66666667 0.52832167 1.0
Sr Sr4 1 0.66666667 0.33333333 0.61975233 1.0
Sr Sr5 1 0.33333333 0.66666667 0.38070767 1.0
Sr Sr6 1 0.00000000 0.00000000 0.86165500 1.0
Sr Sr7 1 0.33333333 0.66666667 0.95308567 1.0
Sr Sr8 1 0.00000000 0.00000000 0.71404100 1.0
La La9 1 0.00000000 0.00000000 0.14400800 1.0
La La10 1 0.66666667 0.33333333 0.47734133 1.0
La La11 1 0.33333333 0.66666667 0.81067467 1.0
Ta Ta12 1 0.33333333 0.66666667 0.08969067 1.0
Ta Ta13 1 0.33333333 0.66666667 0.24363467 1.0
Ta Ta14 1 0.66666667 0.33333333 0.33319833 1.0
Ta Ta15 1 0.00000000 0.00000000 0.42302400 1.0
Ta Ta16 1 0.00000000 0.00000000 0.57696800 1.0
Ta Ta17 1 0.33333333 0.66666667 0.66653167 1.0
Ta Ta18 1 0.66666667 0.33333333 0.75635733 1.0
Ta Ta19 1 0.66666667 0.33333333 0.91030133 1.0
Ta Ta20 1 0.00000000 0.00000000 0.99986500 1.0
O O21 1 0.66637933 0.83318967 0.04045767 1.0
O O22 1 0.16681033 0.33362067 0.04045767 1.0
O O23 1 0.16681033 0.83318967 0.04045767 1.0
O O24 1 0.00234333 0.50117167 0.29191467 1.0
O O25 1 0.49882833 0.99765667 0.29191467 1.0
O O26 1 0.49882833 0.50117167 0.29191467 1.0
O O27 1 0.99473800 0.49736900 0.12251900 1.0
O O28 1 0.50263100 0.00526200 0.12251900 1.0
O O29 1 0.50263100 0.49736900 0.12251900 1.0
O O30 1 0.67434067 0.83717033 0.20978133 1.0
O O31 1 0.16282967 0.32565933 0.20978133 1.0
O O32 1 0.16282967 0.83717033 0.20978133 1.0
O O33 1 0.33304600 0.16652300 0.37379100 1.0
O O34 1 0.83347700 0.66695400 0.37379100 1.0
O O35 1 0.83347700 0.16652300 0.37379100 1.0
O O36 1 0.66901000 0.83450500 0.62524800 1.0
O O37 1 0.16549500 0.33099000 0.62524800 1.0
O O38 1 0.16549500 0.83450500 0.62524800 1.0
O O39 1 0.66140467 0.83070233 0.45585233 1.0
O O40 1 0.16929767 0.33859533 0.45585233 1.0
O O41 1 0.16929767 0.83070233 0.45585233 1.0
O O42 1 0.34100733 0.17050367 0.54311467 1.0
O O43 1 0.82949633 0.65899267 0.54311467 1.0
O O44 1 0.82949633 0.17050367 0.54311467 1.0
O O45 1 0.99971267 0.49985633 0.70712433 1.0
O O46 1 0.50014367 0.00028733 0.70712433 1.0
O O47 1 0.50014367 0.49985633 0.70712433 1.0
O O48 1 0.33567667 0.16783833 0.95858133 1.0
O O49 1 0.83216167 0.66432333 0.95858133 1.0
O O50 1 0.83216167 0.16783833 0.95858133 1.0
O O51 1 0.32807133 0.16403567 0.78918567 1.0
O O52 1 0.83596433 0.67192867 0.78918567 1.0
O O53 1 0.83596433 0.16403567 0.78918567 1.0
O O54 1 0.00767400 0.50383700 0.87644800 1.0
O O55 1 0.49616300 0.99232600 0.87644800 1.0
O O56 1 0.49616300 0.50383700 0.87644800 1.0
| [
[
1.093699412825484,
0.6707101735124059,
6.156794706870065
],
[
5.641281728312708,
3.4595109062499985,
10.738545545208341
],
[
2.2606757771669566,
1.3863573711188266,
2.3338407250067363
],
[
6.767125286662415,
4.1499334478675145,
7.050340500218447
],
[... | [
[
5.4393430147641215,
0,
1.6603879224838813
],
[
2.4662510639917716,
4.848098402634037,
1.6603879224838813
],
[
0,
0,
9.7396972
]
] | [
38,
38,
38,
57,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.505024 | 3.2166 | 0.050068 | 160 | 160 | [
"La",
"O",
"Sr",
"Ta"
] |
mp-1229081 | mp-1229081 | AgSb(PbS2)2 | # generated using pymatgen
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27875511
_cell_length_b 7.27875511
_cell_length_c 7.27875511
_cell_angle_alpha 133.49771869
_cell_angle_beta 133.49771869
_cell_angle_gamma 67.87358455
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSb(PbS2)2
_chemical_formula_sum 'Ag1 Sb1 Pb2 S4'
_cell_volume 199.43405147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.50000000 0.50000000 0.00000000 1
Pb Pb2 1 0.25000000 0.75000000 0.50000000 1
Pb Pb3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.50000000 1
S S5 1 0.27547300 0.27547300 0.00000000 1
S S6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.72452700 0.72452700 0.00000000 1
| # generated using pymatgen
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74675400
_cell_length_b 5.74675400
_cell_length_c 12.07769600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSb(PbS2)2
_chemical_formula_sum 'Ag2 Sb2 Pb4 S8'
_cell_volume 398.86810310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb4 1 0.00000000 0.50000000 0.75000000 1.0
Pb Pb5 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.25000000 1.0
Pb Pb7 1 0.00000000 0.50000000 0.25000000 1.0
S S8 1 0.00000000 0.50000000 0.00000000 1.0
S S9 1 0.00000000 0.00000000 0.72452700 1.0
S S10 1 0.50000000 0.00000000 0.00000000 1.0
S S11 1 0.50000000 0.50000000 0.77547300 1.0
S S12 1 0.50000000 0.00000000 0.50000000 1.0
S S13 1 0.50000000 0.50000000 0.22452700 1.0
S S14 1 0.00000000 0.50000000 0.50000000 1.0
S S15 1 0.00000000 0.00000000 0.27547300 1.0
| [
[
0,
0,
0
],
[
2.152650255614822,
2.5946362692557834,
-2.2686009520840997
],
[
0.5889644334470264,
3.891954403883675,
1.3707766029502855
],
[
3.7163360777826178,
1.2973181346278917,
1.3707766028815151
],
[
4.792661205590028,
2.5946362692557834,... | [
[
5.280021899950413,
0,
-2.26860095215287
],
[
-0.9747213887207692,
5.189272538511567,
-2.268600952015329
],
[
0,
0,
7.27875511
]
] | [
47,
51,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.53602 | 0.1847 | 0.077129 | 139 | 139 | [
"Ag",
"Pb",
"S",
"Sb"
] |
mp-1208494 | mp-1208494 | TbMn6(Sn2Ge)2 | # generated using pymatgen
data_TbMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34495405
_cell_length_b 5.34495405
_cell_length_c 8.68671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000058
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMn6(Sn2Ge)2
_chemical_formula_sum 'Tb1 Mn6 Sn4 Ge2'
_cell_volume 214.91872412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.76719500 1
Mn Mn2 1 0.50000000 0.50000000 0.23280500 1
Mn Mn3 1 0.00000000 0.50000000 0.76719500 1
Mn Mn4 1 0.00000000 0.50000000 0.23280500 1
Mn Mn5 1 0.50000000 0.00000000 0.76719500 1
Mn Mn6 1 0.50000000 0.00000000 0.23280500 1
Sn Sn7 1 0.66666700 0.33333300 0.50000000 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.66529600 1
Sn Sn10 1 0.00000000 0.00000000 0.33470400 1
Ge Ge11 1 0.66666700 0.33333300 0.00000000 1
Ge Ge12 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_TbMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34495405
_cell_length_b 5.34495405
_cell_length_c 8.68671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMn6(Sn2Ge)2
_chemical_formula_sum 'Tb1 Mn6 Sn4 Ge2'
_cell_volume 214.91872563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.76719500 1.0
Mn Mn2 1 0.50000000 0.50000000 0.23280500 1.0
Mn Mn3 1 0.00000000 0.50000000 0.76719500 1.0
Mn Mn4 1 0.00000000 0.50000000 0.23280500 1.0
Mn Mn5 1 0.50000000 0.00000000 0.76719500 1.0
Mn Mn6 1 0.50000000 0.00000000 0.23280500 1.0
Sn Sn7 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.66529600 1.0
Sn Sn10 1 0.00000000 0.00000000 0.33470400 1.0
Ge Ge11 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge12 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.440892098500626e-16,
4.6288660028871425,
2.0223111511850016
],
[
4.440892098500626e-16,
4.6288660028871425,
6.664405848815002
],
[
4.0087155023568055,
2.3144330014435712,
2.022311151185002
],
[
4.0087155023568055,
2.31443300144... | [
[
5.344954003142408,
0,
1.5141022405471295e-15
],
[
-2.6724770015712034,
4.6288660028871425,
3.272840434461091e-16
],
[
0,
0,
8.686717
]
] | [
65,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.225084 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Sn",
"Tb"
] |
mp-553342 | mp-553342 | CsBe2BO3F2 | # generated using pymatgen
data_CsBe2BO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81292659
_cell_length_b 7.81292659
_cell_length_c 7.81292701
_cell_angle_alpha 33.34089227
_cell_angle_beta 33.34089227
_cell_angle_gamma 33.34088738
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBe2BO3F2
_chemical_formula_sum 'Cs1 Be2 B1 O3 F2'
_cell_volume 128.27848636
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.19193700 0.19193700 0.19193700 1
Be Be2 1 0.80806300 0.80806300 0.80806300 1
B B3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.19134000 0.80866000 1
O O5 1 0.19134000 0.80866000 0.50000000 1
O O6 1 0.80866000 0.50000000 0.19134000 1
F F7 1 0.26238100 0.26238100 0.26238100 1
F F8 1 0.73761900 0.73761900 0.73761900 1
| # generated using pymatgen
data_CsBe2BO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48253238
_cell_length_b 4.48253238
_cell_length_c 22.11554032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBe2BO3F2
_chemical_formula_sum 'Cs3 Be6 B3 O9 F6'
_cell_volume 384.83543754
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Be Be3 1 0.33333333 0.66666667 0.85860367 1.0
Be Be4 1 0.00000000 0.00000000 0.80806300 1.0
Be Be5 1 0.00000000 0.00000000 0.19193700 1.0
Be Be6 1 0.66666667 0.33333333 0.14139633 1.0
Be Be7 1 0.66666667 0.33333333 0.52527033 1.0
Be Be8 1 0.33333333 0.66666667 0.47472967 1.0
B B9 1 0.66666667 0.33333333 0.83333333 1.0
B B10 1 0.33333333 0.66666667 0.16666667 1.0
B B11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.66666667 0.02467333 0.83333333 1.0
O O13 1 0.35800667 0.33333333 0.83333333 1.0
O O14 1 0.97532667 0.64199333 0.83333333 1.0
O O15 1 0.33333333 0.35800667 0.16666667 1.0
O O16 1 0.02467333 0.66666667 0.16666667 1.0
O O17 1 0.64199333 0.97532667 0.16666667 1.0
O O18 1 0.00000000 0.69134000 0.50000000 1.0
O O19 1 0.69134000 0.00000000 0.50000000 1.0
O O20 1 0.30866000 0.30866000 0.50000000 1.0
F F21 1 0.33333333 0.66666667 0.92904767 1.0
F F22 1 0.00000000 0.00000000 0.73761900 1.0
F F23 1 0.00000000 0.00000000 0.26238100 1.0
F F24 1 0.66666667 0.33333333 0.07095233 1.0
F F25 1 0.66666667 0.33333333 0.59571433 1.0
F F26 1 0.33333333 0.66666667 0.40428567 1.0
| [
[
0,
0,
0
],
[
1.1993512244163926,
0.7338767428075983,
3.8077768704632837
],
[
5.049320081357859,
3.089652554866109,
6.576927207107812
],
[
3.124335652887126,
1.9117646488368534,
5.19235203878555
],
[
1.7989081151290158,
1.9117646488368534,
... | [
[
4.294134444884696,
0,
1.2858885337855503
],
[
1.9545368608895561,
3.8235292976737068,
1.2858885337855501
],
[
0,
0,
7.81292701
]
] | [
55,
4,
4,
5,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.167719 | 5.884 | 0 | 155 | 155 | [
"B",
"Be",
"Cs",
"F",
"O"
] |
mp-29175 | mp-29175 | Ca2AuN | # generated using pymatgen
data_Ca2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31581890
_cell_length_b 9.31581890
_cell_length_c 4.96661000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.97280771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AuN
_chemical_formula_sum 'Ca4 Au2 N2'
_cell_volume 161.65433360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60471600 0.39528400 0.25000000 1
Ca Ca1 1 0.39528400 0.60471600 0.75000000 1
Ca Ca2 1 0.78361300 0.21638700 0.25000000 1
Ca Ca3 1 0.21638700 0.78361300 0.75000000 1
Au Au4 1 0.04110200 0.95889800 0.75000000 1
Au Au5 1 0.95889800 0.04110200 0.25000000 1
N N6 1 0.80645000 0.19355000 0.75000000 1
N N7 1 0.19355000 0.80645000 0.25000000 1
| # generated using pymatgen
data_Ca2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55942400
_cell_length_b 18.28847801
_cell_length_c 4.96661000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AuN
_chemical_formula_sum 'Ca8 Au4 N4'
_cell_volume 323.30866746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89528400 0.25000000 1.0
Ca Ca1 1 0.00000000 0.60471600 0.75000000 1.0
Ca Ca2 1 0.50000000 0.71638700 0.25000000 1.0
Ca Ca3 1 0.00000000 0.78361300 0.75000000 1.0
Ca Ca4 1 0.00000000 0.39528400 0.25000000 1.0
Ca Ca5 1 0.50000000 0.10471600 0.75000000 1.0
Ca Ca6 1 0.00000000 0.21638700 0.25000000 1.0
Ca Ca7 1 0.50000000 0.28361300 0.75000000 1.0
Au Au8 1 0.00000000 0.95889800 0.75000000 1.0
Au Au9 1 0.50000000 0.54110200 0.25000000 1.0
Au Au10 1 0.50000000 0.45889800 0.75000000 1.0
Au Au11 1 0.00000000 0.04110200 0.25000000 1.0
N N12 1 0.50000000 0.69355000 0.75000000 1.0
N N13 1 0.00000000 0.80645000 0.25000000 1.0
N N14 1 0.00000000 0.19355000 0.75000000 1.0
N N15 1 0.50000000 0.30645000 0.25000000 1.0
| [
[
2.112796728356494,
1.2416525000000003,
1.5398241739884455
],
[
1.3810693647458787,
3.724957500000001,
7.095995503440372
],
[
2.7378388908142286,
1.2416525000000003,
4.751318460574729
],
[
0.7560272022881431,
3.724957500000001,
3.88450121685409
],
[
... | [
[
3.493866093102372,
0,
-0.6799992225711818
],
[
7.98691803311048e-16,
4.96661,
3.041171519556618e-16
],
[
0,
0,
9.3158189
]
] | [
20,
20,
20,
20,
79,
79,
7,
7
] | [
1,
1,
1
] | -0.896703 | 0.0888 | 0 | 63 | 63 | [
"Ca",
"Au",
"N"
] |
mp-1079971 | mp-1079971 | Sr2ZnMoO6 | # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69705132
_cell_length_b 5.69705132
_cell_length_c 5.69705132
_cell_angle_alpha 120.38143622
_cell_angle_beta 120.38143622
_cell_angle_gamma 89.34059307
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr2 Zn1 Mo1 O6'
_cell_volume 129.98495521
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.27828800 0.20080900 0.47909700 1
O O5 1 0.72171200 0.79919100 0.52090300 1
O O6 1 0.20080900 0.72171200 0.92252100 1
O O7 1 0.79919100 0.27828800 0.07747900 1
O O8 1 0.23980900 0.23980900 0.00000000 1
O O9 1 0.76019100 0.76019100 0.00000000 1
| # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66417400
_cell_length_b 5.66417400
_cell_length_c 8.10307600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr4 Zn2 Mo2 O12'
_cell_volume 259.96991078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.72171200 0.20080900 0.00000000 1.0
O O9 1 0.27828800 0.79919100 0.00000000 1.0
O O10 1 0.79919100 0.72171200 0.00000000 1.0
O O11 1 0.20080900 0.27828800 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.23980900 1.0
O O13 1 0.50000000 0.50000000 0.26019100 1.0
O O14 1 0.22171200 0.70080900 0.50000000 1.0
O O15 1 0.77828800 0.29919100 0.50000000 1.0
O O16 1 0.29919100 0.22171200 0.50000000 1.0
O O17 1 0.70080900 0.77828800 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.73980900 1.0
O O19 1 0.00000000 0.00000000 0.76019100 1.0
| [
[
0.01878173979028573,
3.481814093825355,
0.03278245102078792
],
[
3.2827395380657016,
1.1606046979417852,
0.03278245136775456
],
[
1.6507606389279934,
2.32120939588357,
-2.8157432088057286
],
[
0,
0,
0
],
[
0.07845451347643714,
3.7101793166111... | [
[
4.91471843720341,
0,
-2.8157432084587626
],
[
-1.6131971593474221,
4.642418791767139,
-2.8157432091526946
],
[
0,
0,
5.69705132
]
] | [
38,
38,
30,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.562546 | 2.5027 | 0.010878 | 87 | 87 | [
"Mo",
"O",
"Sr",
"Zn"
] |
mp-1221146 | mp-1221146 | Na4Si2PbSe6 | # generated using pymatgen
data_Na4Si2PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13254872
_cell_length_b 7.13254872
_cell_length_c 8.03462430
_cell_angle_alpha 81.42090891
_cell_angle_beta 81.42090891
_cell_angle_gamma 119.88710771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Si2PbSe6
_chemical_formula_sum 'Na4 Si2 Pb1 Se6'
_cell_volume 338.30398054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49985300 0.50014700 0.00000000 1
Na Na1 1 0.82505200 0.17494800 0.00000000 1
Na Na2 1 0.17511900 0.82488100 0.00000000 1
Na Na3 1 0.66488000 0.33512000 0.50000000 1
Si Si4 1 0.04989000 0.04988400 0.34657300 1
Si Si5 1 0.95011600 0.95011000 0.65342700 1
Pb Pb6 1 0.33528900 0.66471100 0.50000000 1
Se Se7 1 0.77531700 0.77500500 0.25371200 1
Se Se8 1 0.22499500 0.22468300 0.74628800 1
Se Se9 1 0.08112800 0.38878700 0.25370500 1
Se Se10 1 0.38911500 0.08196700 0.25336800 1
Se Se11 1 0.91803300 0.61088500 0.74663200 1
Se Se12 1 0.61121300 0.91887200 0.74629500 1
| # generated using pymatgen
data_Na4Si2PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14471600
_cell_length_b 12.34690400
_cell_length_c 8.03462430
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32797064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Si2PbSe6
_chemical_formula_sum 'Na8 Si4 Pb2 Se12'
_cell_volume 676.60796073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00014700 0.00000000 1.0
Na Na1 1 0.50000000 0.67494800 0.00000000 1.0
Na Na2 1 0.50000000 0.32488100 0.00000000 1.0
Na Na3 1 0.50000000 0.83512000 0.50000000 1.0
Na Na4 1 0.00000000 0.50014700 0.00000000 1.0
Na Na5 1 0.00000000 0.17494800 0.00000000 1.0
Na Na6 1 0.00000000 0.82488100 0.00000000 1.0
Na Na7 1 0.00000000 0.33512000 0.50000000 1.0
Si Si8 1 0.95011300 0.99999700 0.34657300 1.0
Si Si9 1 0.04988700 0.99999700 0.65342700 1.0
Si Si10 1 0.45011300 0.49999700 0.34657300 1.0
Si Si11 1 0.54988700 0.49999700 0.65342700 1.0
Pb Pb12 1 0.50000000 0.16471100 0.50000000 1.0
Pb Pb13 1 0.00000000 0.66471100 0.50000000 1.0
Se Se14 1 0.22483900 0.99984400 0.25371200 1.0
Se Se15 1 0.77516100 0.99984400 0.74628800 1.0
Se Se16 1 0.76504250 0.15382950 0.25370500 1.0
Se Se17 1 0.76445900 0.84642600 0.25336800 1.0
Se Se18 1 0.23554100 0.84642600 0.74663200 1.0
Se Se19 1 0.23495750 0.15382950 0.74629500 1.0
Se Se20 1 0.72483900 0.49984400 0.25371200 1.0
Se Se21 1 0.27516100 0.49984400 0.74628800 1.0
Se Se22 1 0.26504250 0.65382950 0.25370500 1.0
Se Se23 1 0.26445900 0.34642600 0.25336800 1.0
Se Se24 1 0.73554100 0.34642600 0.74663200 1.0
Se Se25 1 0.73495750 0.65382950 0.74629500 1.0
| [
[
1.650544227437387,
2.9841857431709142,
-1.0639944410878086
],
[
-1.8640675733026617,
4.925664977052552,
-1.0639944410878086
],
[
5.1601305069201615,
1.0454826182064483,
-1.0639944410878088
],
[
-0.13299705541012521,
3.9694178426847047,
2.953317708912192
... | [
[
7.052741812409405,
0,
-1.0639944410878086
],
[
-3.75483078387794,
5.970126703592685,
-1.0639944410878086
],
[
0,
0,
8.0346243
]
] | [
11,
11,
11,
11,
14,
14,
82,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.073682 | 2.0895 | 0 | 5 | 5 | [
"Na",
"Pb",
"Se",
"Si"
] |
mp-11859 | mp-11859 | La(SiAu)2 | # generated using pymatgen
data_La(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03078764
_cell_length_b 6.03078764
_cell_length_c 6.03078764
_cell_angle_alpha 137.35867906
_cell_angle_beta 137.35867906
_cell_angle_gamma 61.88664489
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAu)2
_chemical_formula_sum 'La1 Si2 Au2'
_cell_volume 99.47698990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.61444700 0.61444700 0.00000000 1
Si Si2 1 0.38555300 0.38555300 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_La(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38543400
_cell_length_b 4.38543400
_cell_length_c 10.34492801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAu)2
_chemical_formula_sum 'La2 Si4 Au4'
_cell_volume 198.95398014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88555300 1.0
Si Si3 1 0.00000000 0.00000000 0.61444700 1.0
Si Si4 1 0.00000000 0.00000000 0.38555300 1.0
Si Si5 1 0.50000000 0.50000000 0.11444700 1.0
Au Au6 1 0.50000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.50000000 0.75000000 1.0
Au Au8 1 0.00000000 0.50000000 0.25000000 1.0
Au Au9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.1278106233552476,
2.480901558728012,
-0.5790450539163888
],
[
1.3351579050210773,
1.5567152881733677,
3.420857631809244
],
[
2.908389978844244,
1.009404211725345,
1.4209062889855613
],
[
0.5545785495320816,
3.0282126351760352,
... | [
[
4.085295693500325,
0,
-1.5944875309753053
],
[
-0.6223271651239994,
4.03761684690138,
-1.5944875311318392
],
[
0,
0,
6.03078764
]
] | [
57,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.655783 | 0 | 0 | 139 | 139 | [
"Au",
"La",
"Si"
] |
mp-3345 | mp-3345 | Cu3AsS4 | # generated using pymatgen
data_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17321400
_cell_length_b 6.46220600
_cell_length_c 7.44549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsS4
_chemical_formula_sum 'Cu6 As2 S8'
_cell_volume 297.02004892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.99693200 0.84005500 0.50000000 1
Cu Cu1 1 0.49275000 0.67141200 0.25035400 1
Cu Cu2 1 0.49275000 0.67141200 0.74964600 1
Cu Cu3 1 0.99275000 0.32858800 0.75035400 1
Cu Cu4 1 0.49693200 0.15994500 0.00000000 1
Cu Cu5 1 0.99275000 0.32858800 0.24964600 1
As As6 1 0.49875600 0.16990100 0.50000000 1
As As7 1 0.99875600 0.83009900 0.00000000 1
S S8 1 0.62241300 0.33812600 0.24941100 1
S S9 1 0.12241300 0.66187400 0.25058900 1
S S10 1 0.12241300 0.66187400 0.74941100 1
S S11 1 0.62241300 0.33812600 0.75058900 1
S S12 1 0.62490900 0.83995300 0.50000000 1
S S13 1 0.12490900 0.16004700 0.00000000 1
S S14 1 0.62919700 0.82745200 0.00000000 1
S S15 1 0.12919700 0.17254800 0.50000000 1
| # generated using pymatgen
data_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17321400
_cell_length_b 6.46220600
_cell_length_c 7.44549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsS4
_chemical_formula_sum 'Cu6 As2 S8'
_cell_volume 297.02004892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.99693200 0.84005500 0.50000000 1.0
Cu Cu1 1 0.49275000 0.67141200 0.74964600 1.0
Cu Cu2 1 0.49275000 0.67141200 0.25035400 1.0
Cu Cu3 1 0.99275000 0.32858800 0.24964600 1.0
Cu Cu4 1 0.49693200 0.15994500 0.00000000 1.0
Cu Cu5 1 0.99275000 0.32858800 0.75035400 1.0
As As6 1 0.49875600 0.16990100 0.50000000 1.0
As As7 1 0.99875600 0.83009900 0.00000000 1.0
S S8 1 0.62241300 0.33812600 0.75058900 1.0
S S9 1 0.12241300 0.66187400 0.74941100 1.0
S S10 1 0.12241300 0.66187400 0.25058900 1.0
S S11 1 0.62241300 0.33812600 0.24941100 1.0
S S12 1 0.62490900 0.83995300 0.50000000 1.0
S S13 1 0.12490900 0.16004700 0.00000000 1.0
S S14 1 0.62919700 0.82745200 0.00000000 1.0
S S15 1 0.12919700 0.17254800 0.50000000 1.0
| [
[
6.154274579448,
5.42860846133,
3.722748000000001
],
[
3.0418511984999994,
4.3388026548720005,
1.8640097055840006
],
[
3.0418511984999994,
4.3388026548720005,
5.581486294416001
],
[
6.1284581985,
2.123403345128,
5.5867577055840005
],
[
3.067667579... | [
[
6.173214,
0,
3.7800033827758144e-16
],
[
-3.9569599466654103e-16,
6.462206,
3.9569599466654103e-16
],
[
0,
0,
7.445496
]
] | [
29,
29,
29,
29,
29,
29,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.446619 | 0.0392 | 0 | 31 | 31 | [
"Cu",
"As",
"S"
] |
mp-8458 | mp-8458 | BaAsPt | # generated using pymatgen
data_BaAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82925500
_cell_length_b 6.82925500
_cell_length_c 6.82925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAsPt
_chemical_formula_sum 'Ba4 As4 Pt4'
_cell_volume 318.50773808
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61012100 0.38987900 0.88987900 1
Ba Ba1 1 0.38987900 0.88987900 0.61012100 1
Ba Ba2 1 0.11012100 0.11012100 0.11012100 1
Ba Ba3 1 0.88987900 0.61012100 0.38987900 1
As As4 1 0.17119400 0.32880600 0.67119400 1
As As5 1 0.67119400 0.17119400 0.32880600 1
As As6 1 0.32880600 0.67119400 0.17119400 1
As As7 1 0.82880600 0.82880600 0.82880600 1
Pt Pt8 1 0.59557400 0.90442600 0.09557400 1
Pt Pt9 1 0.09557400 0.59557400 0.90442600 1
Pt Pt10 1 0.40442600 0.40442600 0.40442600 1
Pt Pt11 1 0.90442600 0.09557400 0.59557400 1
| # generated using pymatgen
data_BaAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82925500
_cell_length_b 6.82925500
_cell_length_c 6.82925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAsPt
_chemical_formula_sum 'Ba4 As4 Pt4'
_cell_volume 318.50773808
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61012100 0.38987900 0.88987900 1.0
Ba Ba1 1 0.38987900 0.88987900 0.61012100 1.0
Ba Ba2 1 0.11012100 0.11012100 0.11012100 1.0
Ba Ba3 1 0.88987900 0.61012100 0.38987900 1.0
As As4 1 0.17119400 0.32880600 0.67119400 1.0
As As5 1 0.67119400 0.17119400 0.32880600 1.0
As As6 1 0.32880600 0.67119400 0.17119400 1.0
As As7 1 0.82880600 0.82880600 0.82880600 1.0
Pt Pt8 1 0.59557400 0.90442600 0.09557400 1.0
Pt Pt9 1 0.09557400 0.59557400 0.90442600 1.0
Pt Pt10 1 0.40442600 0.40442600 0.40442600 1.0
Pt Pt11 1 0.90442600 0.09557400 0.59557400 1.0
| [
[
4.166671889855,
2.662583110145,
6.077210610145
],
[
2.6625831101449995,
6.077210610144999,
4.166671889855
],
[
0.752044389855,
0.752044389855,
0.7520443898550001
],
[
6.077210610144999,
4.166671889855,
2.6625831101450004
],
[
1.1691274804699998,
... | [
[
6.829255,
0,
4.181712638155529e-16
],
[
-4.181712638155529e-16,
6.829255,
4.181712638155529e-16
],
[
0,
0,
6.829255
]
] | [
56,
56,
56,
56,
33,
33,
33,
33,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.995384 | 0 | 0 | 198 | 198 | [
"Ba",
"As",
"Pt"
] |
mp-1226208 | mp-1226208 | Cs2U2O7 | # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33216900
_cell_length_b 7.60385031
_cell_length_c 7.75272220
_cell_angle_alpha 111.48475024
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.44910936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2U2O7
_chemical_formula_sum 'Cs2 U2 O7'
_cell_volume 226.22861689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61278400 0.78372000 0.57037400 1
Cs Cs1 1 0.39650400 0.21628000 0.42962600 1
U U2 1 0.82931200 0.29144000 0.99276400 1
U U3 1 0.12075200 0.70856000 0.00723600 1
O O4 1 0.79698000 0.38687500 0.25493000 1
O O5 1 0.18385500 0.61312500 0.74507000 1
O O6 1 0.67149700 0.61632300 0.00406900 1
O O7 1 0.28782100 0.38367700 0.99593100 1
O O8 1 0.07453500 0.82368800 0.26980100 1
O O9 1 0.89822300 0.17631200 0.73019900 1
O O10 1 0.88673800 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57760135
_cell_length_b 4.33216900
_cell_length_c 7.75272220
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.46285788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2U2O7
_chemical_formula_sum 'Cs4 U4 O14'
_cell_volume 452.45723364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39186000 0.00464400 0.57037400 1.0
Cs Cs1 1 0.10814000 0.50464400 0.42962600 1.0
Cs Cs2 1 0.89186000 0.50464400 0.57037400 1.0
Cs Cs3 1 0.60814000 0.00464400 0.42962600 1.0
U U4 1 0.14572000 0.97503200 0.99276400 1.0
U U5 1 0.35428000 0.47503200 0.00723600 1.0
U U6 1 0.64572000 0.47503200 0.99276400 1.0
U U7 1 0.85428000 0.97503200 0.00723600 1.0
O O8 1 0.19343750 0.99041750 0.25493000 1.0
O O9 1 0.30656250 0.49041750 0.74507000 1.0
O O10 1 0.30816150 0.97965850 0.00406900 1.0
O O11 1 0.19183850 0.47965850 0.99593100 1.0
O O12 1 0.41184400 0.48637900 0.26980100 1.0
O O13 1 0.08815600 0.98637900 0.73019900 1.0
O O14 1 0.00000000 0.88673800 0.00000000 1.0
O O15 1 0.69343750 0.49041750 0.25493000 1.0
O O16 1 0.80656250 0.99041750 0.74507000 1.0
O O17 1 0.80816150 0.47965850 0.00406900 1.0
O O18 1 0.69183850 0.97965850 0.99593100 1.0
O O19 1 0.91184400 0.98637900 0.26980100 1.0
O O20 1 0.58815600 0.48637900 0.73019900 1.0
O O21 1 0.50000000 0.38673800 0.00000000 1.0
| [
[
0.020118985056906097,
5.2789659084580896,
2.2393400634009626
],
[
2.186203201075598,
1.4568146106789615,
2.7284447754217838
],
[
-0.10816544973779091,
1.9630758744973023,
6.884981357619301
],
[
2.057919259014294,
4.772704644639749,
-1.9171965187965554
... | [
[
4.332169,
0,
2.6526884496076953e-16
],
[
-2.1660839995394965,
6.735780519137052,
-2.784937361177255
],
[
0,
0,
7.7527222
]
] | [
55,
55,
92,
92,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.272979 | 1.6135 | 0.004287 | 5 | 5 | [
"Cs",
"O",
"U"
] |
mp-22966 | mp-22966 | C(ClF)2 | # generated using pymatgen
data_C(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56726126
_cell_length_b 8.40025646
_cell_length_c 5.94042902
_cell_angle_alpha 81.75021434
_cell_angle_beta 60.33513640
_cell_angle_gamma 37.91464926
_symmetry_Int_Tables_number 1
_chemical_formula_structural C(ClF)2
_chemical_formula_sum 'C2 Cl4 F4'
_cell_volume 226.00896447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.99653700 0.00346300 0.00346300 1
C C1 1 0.24653700 0.25346300 0.25346300 1
Cl Cl2 1 0.90572700 0.02390600 0.34892700 1
Cl Cl3 1 0.72144100 0.34892700 0.02390600 1
Cl Cl4 1 0.90107300 0.52855900 0.34427300 1
Cl Cl5 1 0.22609400 0.34427300 0.52855900 1
F F6 1 0.25088600 0.87609300 0.82841200 1
F F7 1 0.04460900 0.82841200 0.87609300 1
F F8 1 0.42158800 0.20539100 0.99911400 1
F F9 1 0.37390700 0.99911400 0.20539100 1
| # generated using pymatgen
data_C(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35173200
_cell_length_b 10.60725000
_cell_length_c 15.92533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C(ClF)2
_chemical_formula_sum 'C8 Cl16 F16'
_cell_volume 904.03585713
_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
C C0 1 0.99653700 0.00000000 0.00000000 1.0
C C1 1 0.24653700 0.25000000 0.25000000 1.0
C C2 1 0.49653700 0.00000000 0.50000000 1.0
C C3 1 0.74653700 0.25000000 0.75000000 1.0
C C4 1 0.49653700 0.50000000 0.00000000 1.0
C C5 1 0.74653700 0.75000000 0.25000000 1.0
C C6 1 0.99653700 0.50000000 0.50000000 1.0
C C7 1 0.24653700 0.75000000 0.75000000 1.0
Cl Cl8 1 0.81358350 0.37267300 0.46481650 1.0
Cl Cl9 1 0.81358350 0.12732700 0.03518350 1.0
Cl Cl10 1 0.06358350 0.37732700 0.21481650 1.0
Cl Cl11 1 0.06358350 0.12267300 0.28518350 1.0
Cl Cl12 1 0.31358350 0.37267300 0.96481650 1.0
Cl Cl13 1 0.31358350 0.12732700 0.53518350 1.0
Cl Cl14 1 0.56358350 0.37732700 0.71481650 1.0
Cl Cl15 1 0.56358350 0.12267300 0.78518350 1.0
Cl Cl16 1 0.31358350 0.87267300 0.46481650 1.0
Cl Cl17 1 0.31358350 0.62732700 0.03518350 1.0
Cl Cl18 1 0.56358350 0.87732700 0.21481650 1.0
Cl Cl19 1 0.56358350 0.62267300 0.28518350 1.0
Cl Cl20 1 0.81358350 0.87267300 0.96481650 1.0
Cl Cl21 1 0.81358350 0.62732700 0.53518350 1.0
Cl Cl22 1 0.06358350 0.87732700 0.71481650 1.0
Cl Cl23 1 0.06358350 0.62267300 0.78518350 1.0
F F24 1 0.64774750 0.46035100 0.06348950 1.0
F F25 1 0.64774750 0.03964900 0.43651050 1.0
F F26 1 0.39774750 0.28964900 0.31348950 1.0
F F27 1 0.39774750 0.21035100 0.18651050 1.0
F F28 1 0.14774750 0.46035100 0.56348950 1.0
F F29 1 0.14774750 0.03964900 0.93651050 1.0
F F30 1 0.89774750 0.28964900 0.81348950 1.0
F F31 1 0.89774750 0.21035100 0.68651050 1.0
F F32 1 0.14774750 0.96035100 0.06348950 1.0
F F33 1 0.14774750 0.53964900 0.43651050 1.0
F F34 1 0.89774750 0.78964900 0.31348950 1.0
F F35 1 0.89774750 0.71035100 0.18651050 1.0
F F36 1 0.64774750 0.96035100 0.56348950 1.0
F F37 1 0.64774750 0.53964900 0.93651050 1.0
F F38 1 0.39774750 0.78964900 0.81348950 1.0
F F39 1 0.39774750 0.71035100 0.68651050 1.0
| [
[
0.017567614872100453,
0,
0.005903623674244671
],
[
5.0905144466248355,
2.6518124993791377,
5.9108033516376945
],
[
3.3036703856001175,
3.9530356783244858,
1.7013043044563956
],
[
1.124167554909838,
1.3505840168087906,
8.186925436107344
],
[
5.840... | [
[
5.072946829945274,
0,
1.704771491262994
],
[
2.5364734185875584,
5.303624998758275,
0.8523857524804798
],
[
0,
0,
8.400256466551932
]
] | [
6,
6,
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.3978 | 5.7383 | 0.015157 | 43 | 43 | [
"C",
"Cl",
"F"
] |
mp-21093 | mp-21093 | SrPb | # generated using pymatgen
data_SrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73004133
_cell_length_b 6.73004133
_cell_length_c 4.70663300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.20308254
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPb
_chemical_formula_sum 'Sr2 Pb2'
_cell_volume 150.20555404
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13369900 0.86630100 0.25000000 1
Sr Sr1 1 0.86630100 0.13369900 0.75000000 1
Pb Pb2 1 0.41508100 0.58491900 0.25000000 1
Pb Pb3 1 0.58491900 0.41508100 0.75000000 1
| # generated using pymatgen
data_SrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12890400
_cell_length_b 12.44460401
_cell_length_c 4.70663300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPb
_chemical_formula_sum 'Sr4 Pb4'
_cell_volume 300.41110852
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36630100 0.75000000 1.0
Sr Sr1 1 0.00000000 0.13369900 0.25000000 1.0
Sr Sr2 1 0.00000000 0.86630100 0.75000000 1.0
Sr Sr3 1 0.50000000 0.63369900 0.25000000 1.0
Pb Pb4 1 0.50000000 0.08491900 0.75000000 1.0
Pb Pb5 1 0.00000000 0.41508100 0.25000000 1.0
Pb Pb6 1 0.00000000 0.58491900 0.75000000 1.0
Pb Pb7 1 0.50000000 0.91508100 0.25000000 1.0
| [
[
3.5299747500000005,
4.107965060542495,
3.2373900002908362
],
[
1.17665825,
0.6339953672331801,
1.5383055097807283
],
[
3.5299747500000005,
2.77366275145412,
-0.00011724324218020737
],
[
1.1766582500000002,
1.9682976763215545,
4.775812753313745
]
] | [
[
4.706633,
0,
2.881981519105652e-16
],
[
7.625653967776374e-16,
4.741960427775675,
-1.9543458199284354
],
[
0,
0,
6.73004133
]
] | [
38,
38,
82,
82
] | [
1,
1,
1
] | -0.545017 | 0 | 0 | 63 | 63 | [
"Pb",
"Sr"
] |
mp-1205567 | mp-1205567 | Y2Br3 | # generated using pymatgen
data_Y2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84336965
_cell_length_b 8.84336965
_cell_length_c 11.01438124
_cell_angle_alpha 59.37680441
_cell_angle_beta 59.37680441
_cell_angle_gamma 25.74634666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Br3
_chemical_formula_sum 'Y4 Br6'
_cell_volume 319.02992704
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92247000 0.92247000 0.45561200 1
Y Y1 1 0.07753000 0.07753000 0.54438800 1
Y Y2 1 0.63366300 0.63366300 0.21516800 1
Y Y3 1 0.36633700 0.36633700 0.78483200 1
Br Br4 1 0.83726800 0.83726800 0.00718100 1
Br Br5 1 0.16273200 0.16273200 0.99281900 1
Br Br6 1 0.72036900 0.72036900 0.38013400 1
Br Br7 1 0.27963100 0.27963100 0.61986600 1
Br Br8 1 0.45798600 0.45798600 0.23746800 1
Br Br9 1 0.54201400 0.54201400 0.76253200 1
| # generated using pymatgen
data_Y2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.24219400
_cell_length_b 3.94049400
_cell_length_c 11.01438124
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.50165098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Br3
_chemical_formula_sum 'Y8 Br12'
_cell_volume 638.05985417
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07753000 0.00000000 0.45561200 1.0
Y Y1 1 0.92247000 0.00000000 0.54438800 1.0
Y Y2 1 0.86633700 0.50000000 0.21516800 1.0
Y Y3 1 0.13366300 0.50000000 0.78483200 1.0
Y Y4 1 0.57753000 0.50000000 0.45561200 1.0
Y Y5 1 0.42247000 0.50000000 0.54438800 1.0
Y Y6 1 0.36633700 0.00000000 0.21516800 1.0
Y Y7 1 0.63366300 0.00000000 0.78483200 1.0
Br Br8 1 0.66273200 0.50000000 0.00718100 1.0
Br Br9 1 0.33726800 0.50000000 0.99281900 1.0
Br Br10 1 0.77963100 0.50000000 0.38013400 1.0
Br Br11 1 0.22036900 0.50000000 0.61986600 1.0
Br Br12 1 0.04201400 0.50000000 0.23746800 1.0
Br Br13 1 0.95798600 0.50000000 0.76253200 1.0
Br Br14 1 0.16273200 0.00000000 0.00718100 1.0
Br Br15 1 0.83726800 0.00000000 0.99281900 1.0
Br Br16 1 0.27963100 0.00000000 0.38013400 1.0
Br Br17 1 0.72036900 0.00000000 0.61986600 1.0
Br Br18 1 0.54201400 0.00000000 0.23746800 1.0
Br Br19 1 0.45798600 0.00000000 0.76253200 1.0
| [
[
4.568827946585555,
5.7674409521305785,
7.274572746709411
],
[
0.7313333001118774,
2.4782627343916195,
6.369823625030144
],
[
3.19163534996539,
4.26720113199736,
4.123373304391574
],
[
2.1085258967320435,
3.9785025545248422,
9.521023067347981
],
[
... | [
[
3.863478772970959,
0,
0.7752578557596588
],
[
1.4366824737264734,
8.2457036865222,
2.8547330786436977
],
[
0,
0,
10.014405437336196
]
] | [
39,
39,
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.85565 | 0.7003 | 0 | 12 | 12 | [
"Br",
"Y"
] |
mp-28792 | mp-28792 | P4N3Cl11 | # generated using pymatgen
data_P4N3Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03238170
_cell_length_b 8.03238170
_cell_length_c 8.03238205
_cell_angle_alpha 85.29810414
_cell_angle_beta 85.29810414
_cell_angle_gamma 85.29810291
_symmetry_Int_Tables_number 1
_chemical_formula_structural P4N3Cl11
_chemical_formula_sum 'P4 N3 Cl11'
_cell_volume 513.28084055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37592600 0.37592600 0.37592600 1
P P1 1 0.50752400 0.58598000 0.08499800 1
P P2 1 0.08499800 0.50752400 0.58598000 1
P P3 1 0.58598000 0.08499800 0.50752400 1
N N4 1 0.47163400 0.25092900 0.50886700 1
N N5 1 0.50886700 0.47163400 0.25092900 1
N N6 1 0.25092900 0.50886700 0.47163400 1
Cl Cl7 1 0.23993800 0.23993800 0.23993800 1
Cl Cl8 1 0.05468200 0.71215700 0.71333900 1
Cl Cl9 1 0.71333900 0.05468200 0.71215700 1
Cl Cl10 1 0.71215700 0.71333900 0.05468200 1
Cl Cl11 1 0.06068900 0.31172400 0.75552400 1
Cl Cl12 1 0.75552400 0.06068900 0.31172400 1
Cl Cl13 1 0.31172400 0.75552400 0.06068900 1
Cl Cl14 1 0.87985700 0.51492300 0.45605500 1
Cl Cl15 1 0.45605500 0.87985700 0.51492300 1
Cl Cl16 1 0.51492300 0.45605500 0.87985700 1
Cl Cl17 1 0.98862500 0.98862500 0.98862500 1
| # generated using pymatgen
data_P4N3Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88397219
_cell_length_b 10.88397219
_cell_length_c 15.00965900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P4N3Cl11
_chemical_formula_sum 'P12 N9 Cl33'
_cell_volume 1539.84250658
_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 0.04259267 1.0
P P1 1 0.44802333 0.97450267 0.05950067 1.0
P P2 1 0.02549733 0.47352067 0.05950067 1.0
P P3 1 0.52647933 0.55197667 0.05950067 1.0
P P4 1 0.00000000 0.00000000 0.37592600 1.0
P P5 1 0.11469000 0.30783600 0.39283400 1.0
P P6 1 0.69216400 0.80685400 0.39283400 1.0
P P7 1 0.19314600 0.88531000 0.39283400 1.0
P P8 1 0.66666667 0.33333333 0.70925933 1.0
P P9 1 0.78135667 0.64116933 0.72616733 1.0
P P10 1 0.35883067 0.14018733 0.72616733 1.0
P P11 1 0.85981267 0.21864333 0.72616733 1.0
N N12 1 0.39449067 0.56827633 0.07714333 1.0
N N13 1 0.43172367 0.82621433 0.07714333 1.0
N N14 1 0.17378567 0.60550933 0.07714333 1.0
N N15 1 0.06115733 0.90160967 0.41047667 1.0
N N16 1 0.09839033 0.15954767 0.41047667 1.0
N N17 1 0.84045233 0.93884267 0.41047667 1.0
N N18 1 0.72782400 0.23494300 0.74381000 1.0
N N19 1 0.76505700 0.49288100 0.74381000 1.0
N N20 1 0.50711900 0.27217600 0.74381000 1.0
Cl Cl21 1 0.33333333 0.66666667 0.90660467 1.0
Cl Cl22 1 0.89462267 0.44672033 0.16005933 1.0
Cl Cl23 1 0.55327967 0.44790233 0.16005933 1.0
Cl Cl24 1 0.55209767 0.10537733 0.16005933 1.0
Cl Cl25 1 0.01804333 0.28712167 0.04264567 1.0
Cl Cl26 1 0.71287833 0.73092167 0.04264567 1.0
Cl Cl27 1 0.26907833 0.98195667 0.04264567 1.0
Cl Cl28 1 0.59624533 0.82755667 0.28361167 1.0
Cl Cl29 1 0.17244333 0.76868867 0.28361167 1.0
Cl Cl30 1 0.23131133 0.40375467 0.28361167 1.0
Cl Cl31 1 0.33333333 0.66666667 0.65529167 1.0
Cl Cl32 1 0.00000000 0.00000000 0.23993800 1.0
Cl Cl33 1 0.56128933 0.78005367 0.49339267 1.0
Cl Cl34 1 0.21994633 0.78123567 0.49339267 1.0
Cl Cl35 1 0.21876433 0.43871067 0.49339267 1.0
Cl Cl36 1 0.68471000 0.62045500 0.37597900 1.0
Cl Cl37 1 0.37954500 0.06425500 0.37597900 1.0
Cl Cl38 1 0.93574500 0.31529000 0.37597900 1.0
Cl Cl39 1 0.26291200 0.16089000 0.61694500 1.0
Cl Cl40 1 0.83911000 0.10202200 0.61694500 1.0
Cl Cl41 1 0.89797800 0.73708800 0.61694500 1.0
Cl Cl42 1 0.00000000 0.00000000 0.98862500 1.0
Cl Cl43 1 0.66666667 0.33333333 0.57327133 1.0
Cl Cl44 1 0.22795600 0.11338700 0.82672600 1.0
Cl Cl45 1 0.88661300 0.11456900 0.82672600 1.0
Cl Cl46 1 0.88543100 0.77204400 0.82672600 1.0
Cl Cl47 1 0.35137667 0.95378833 0.70931233 1.0
Cl Cl48 1 0.04621167 0.39758833 0.70931233 1.0
Cl Cl49 1 0.60241167 0.64862333 0.70931233 1.0
Cl Cl50 1 0.92957867 0.49422333 0.95027833 1.0
Cl Cl51 1 0.50577667 0.43535533 0.95027833 1.0
Cl Cl52 1 0.56464467 0.07042133 0.95027833 1.0
Cl Cl53 1 0.66666667 0.33333333 0.32195833 1.0
| [
[
5.3744288297115945,
4.98157250225272,
5.834614223312368
],
[
3.6130594443788593,
3.9311121751898193,
7.946506417508378
],
[
4.497387232251775,
7.303859482539319,
4.252287301243694
],
[
7.57601256452027,
3.304849500832708,
4.830818376183836
],
[
6... | [
[
8.005350125129297,
0,
0.6584262666291719
],
[
0.6064953126098082,
7.982342642463426,
0.6584262666291719
],
[
0,
0,
8.03238205
]
] | [
15,
15,
15,
15,
7,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.019684 | 2.6579 | 0.004462 | 146 | 146 | [
"Cl",
"N",
"P"
] |
mp-28671 | mp-28671 | ZrTe2Br5 | # generated using pymatgen
data_ZrTe2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26186775
_cell_length_b 9.26186775
_cell_length_c 9.90872285
_cell_angle_alpha 59.93733420
_cell_angle_beta 59.93733420
_cell_angle_gamma 76.24991611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe2Br5
_chemical_formula_sum 'Zr2 Te4 Br10'
_cell_volume 636.58860172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81222900 0.18777100 0.00000000 1
Zr Zr1 1 0.18777100 0.81222900 0.00000000 1
Te Te2 1 0.33149000 0.66851000 0.50000000 1
Te Te3 1 0.66851000 0.33149000 0.50000000 1
Te Te4 1 0.55745000 0.55745000 0.63105200 1
Te Te5 1 0.44255000 0.44255000 0.36894800 1
Br Br6 1 0.16404900 0.50695600 0.08519600 1
Br Br7 1 0.49304400 0.83595100 0.91480400 1
Br Br8 1 0.83595100 0.49304400 0.91480400 1
Br Br9 1 0.50695600 0.16404900 0.08519600 1
Br Br10 1 0.25673200 0.91028600 0.67090100 1
Br Br11 1 0.08971400 0.74326800 0.32909900 1
Br Br12 1 0.85053500 0.85053500 0.08019700 1
Br Br13 1 0.14946500 0.14946500 0.91980300 1
Br Br14 1 0.91028600 0.25673200 0.67090100 1
Br Br15 1 0.74326800 0.08971400 0.32909900 1
| # generated using pymatgen
data_ZrTe2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57199599
_cell_length_b 11.43615799
_cell_length_c 9.90872285
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.55341498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe2Br5
_chemical_formula_sum 'Zr4 Te8 Br20'
_cell_volume 1273.17720163
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.18777100 0.00000000 1.0
Zr Zr1 1 0.00000000 0.81222900 0.00000000 1.0
Zr Zr2 1 0.50000000 0.68777100 0.00000000 1.0
Zr Zr3 1 0.50000000 0.31222900 0.00000000 1.0
Te Te4 1 0.00000000 0.66851000 0.50000000 1.0
Te Te5 1 0.50000000 0.83149000 0.50000000 1.0
Te Te6 1 0.94255000 0.50000000 0.63105200 1.0
Te Te7 1 0.55745000 0.00000000 0.36894800 1.0
Te Te8 1 0.50000000 0.16851000 0.50000000 1.0
Te Te9 1 0.00000000 0.33149000 0.50000000 1.0
Te Te10 1 0.44255000 0.00000000 0.63105200 1.0
Te Te11 1 0.05745000 0.50000000 0.36894800 1.0
Br Br12 1 0.66449750 0.17145350 0.08519600 1.0
Br Br13 1 0.83550250 0.67145350 0.91480400 1.0
Br Br14 1 0.83550250 0.32854650 0.91480400 1.0
Br Br15 1 0.66449750 0.82854650 0.08519600 1.0
Br Br16 1 0.91649100 0.82677700 0.67090100 1.0
Br Br17 1 0.08350900 0.82677700 0.32909900 1.0
Br Br18 1 0.14946500 0.00000000 0.08019700 1.0
Br Br19 1 0.35053500 0.50000000 0.91980300 1.0
Br Br20 1 0.41649100 0.67322300 0.67090100 1.0
Br Br21 1 0.58350900 0.67322300 0.32909900 1.0
Br Br22 1 0.16449750 0.67145350 0.08519600 1.0
Br Br23 1 0.33550250 0.17145350 0.91480400 1.0
Br Br24 1 0.33550250 0.82854650 0.91480400 1.0
Br Br25 1 0.16449750 0.32854650 0.08519600 1.0
Br Br26 1 0.41649100 0.32677700 0.67090100 1.0
Br Br27 1 0.58350900 0.32677700 0.32909900 1.0
Br Br28 1 0.64946500 0.50000000 0.08019700 1.0
Br Br29 1 0.85053500 0.00000000 0.91980300 1.0
Br Br30 1 0.91649100 0.17322300 0.67090100 1.0
Br Br31 1 0.08350900 0.17322300 0.32909900 1.0
| [
[
0.8413908655167167,
1.5049257575775075,
8.312558883096454
],
[
3.63955062979788,
6.50976105549537,
4.055620485552691
],
[
-1.1445010778158982,
5.3578982814073495,
2.314024345487067
],
[
5.625442573130496,
2.656788531665528,
0.4615587639007089
],
[
... | [
[
8.280110553697321,
0,
-4.149935353356756
],
[
-3.7991690583827227,
8.014686813072878,
-2.6670777965168346
],
[
0,
0,
9.592596259261366
]
] | [
40,
40,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.26768 | 1.1525 | 0.008679 | 12 | 12 | [
"Br",
"Te",
"Zr"
] |
mp-624253 | mp-624253 | Nb4Co2PdSe12 | # generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91668127
_cell_length_b 6.91668127
_cell_length_c 19.37395128
_cell_angle_alpha 72.43083978
_cell_angle_beta 72.43083978
_cell_angle_gamma 28.76547212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Co2PdSe12
_chemical_formula_sum 'Nb4 Co2 Pd1 Se12'
_cell_volume 423.81853936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74341100 0.74341100 0.59528300 1
Nb Nb1 1 0.25658900 0.25658900 0.40471700 1
Nb Nb2 1 0.62043100 0.62043100 0.85107400 1
Nb Nb3 1 0.37956900 0.37956900 0.14892600 1
Co Co4 1 0.77236200 0.77236200 0.28307400 1
Co Co5 1 0.22763800 0.22763800 0.71692600 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Se Se7 1 0.86966600 0.86966600 0.45417000 1
Se Se8 1 0.03478700 0.03478700 0.11835500 1
Se Se9 1 0.80947900 0.80947900 0.76679600 1
Se Se10 1 0.40016100 0.40016100 0.28107100 1
Se Se11 1 0.19024200 0.19024200 0.92749400 1
Se Se12 1 0.59983900 0.59983900 0.71892900 1
Se Se13 1 0.13033400 0.13033400 0.54583000 1
Se Se14 1 0.80975800 0.80975800 0.07250600 1
Se Se15 1 0.37679800 0.37679800 0.61255700 1
Se Se16 1 0.96521300 0.96521300 0.88164500 1
Se Se17 1 0.19052100 0.19052100 0.23320400 1
Se Se18 1 0.62320200 0.62320200 0.38744300 1
| # generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39979799
_cell_length_b 3.43618000
_cell_length_c 19.37395128
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15710828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Co2PdSe12
_chemical_formula_sum 'Nb8 Co4 Pd2 Se24'
_cell_volume 847.63707730
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74341100 0.00000000 0.40471700 1.0
Nb Nb1 1 0.25658900 0.00000000 0.59528300 1.0
Nb Nb2 1 0.62043100 0.00000000 0.14892600 1.0
Nb Nb3 1 0.37956900 0.00000000 0.85107400 1.0
Nb Nb4 1 0.24341100 0.50000000 0.40471700 1.0
Nb Nb5 1 0.75658900 0.50000000 0.59528300 1.0
Nb Nb6 1 0.12043100 0.50000000 0.14892600 1.0
Nb Nb7 1 0.87956900 0.50000000 0.85107400 1.0
Co Co8 1 0.27236200 0.50000000 0.71692600 1.0
Co Co9 1 0.72763800 0.50000000 0.28307400 1.0
Co Co10 1 0.77236200 0.00000000 0.71692600 1.0
Co Co11 1 0.22763800 0.00000000 0.28307400 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.50000000 0.50000000 0.00000000 1.0
Se Se14 1 0.86966600 0.00000000 0.54583000 1.0
Se Se15 1 0.03478700 0.00000000 0.88164500 1.0
Se Se16 1 0.80947900 0.00000000 0.23320400 1.0
Se Se17 1 0.90016100 0.50000000 0.71892900 1.0
Se Se18 1 0.69024200 0.50000000 0.07250600 1.0
Se Se19 1 0.09983900 0.50000000 0.28107100 1.0
Se Se20 1 0.13033400 0.00000000 0.45417000 1.0
Se Se21 1 0.30975800 0.50000000 0.92749400 1.0
Se Se22 1 0.87679800 0.50000000 0.38744300 1.0
Se Se23 1 0.96521300 0.00000000 0.11835500 1.0
Se Se24 1 0.19052100 0.00000000 0.76679600 1.0
Se Se25 1 0.12320200 0.50000000 0.61255700 1.0
Se Se26 1 0.36966600 0.50000000 0.54583000 1.0
Se Se27 1 0.53478700 0.50000000 0.88164500 1.0
Se Se28 1 0.30947900 0.50000000 0.23320400 1.0
Se Se29 1 0.40016100 0.00000000 0.71892900 1.0
Se Se30 1 0.19024200 0.00000000 0.07250600 1.0
Se Se31 1 0.59983900 0.00000000 0.28107100 1.0
Se Se32 1 0.63033400 0.50000000 0.45417000 1.0
Se Se33 1 0.80975800 0.00000000 0.92749400 1.0
Se Se34 1 0.37679800 0.00000000 0.38744300 1.0
Se Se35 1 0.46521300 0.50000000 0.11835500 1.0
Se Se36 1 0.69052100 0.50000000 0.76679600 1.0
Se Se37 1 0.62320200 0.00000000 0.61255700 1.0
| [
[
4.09312754071122,
6.1458251713815,
11.61728370822361
],
[
1.0164930038836257,
0.5497393227943043,
7.602385953397216
],
[
3.6557746208939412,
6.0800010768392605,
16.30652917399109
],
[
1.4538459237009047,
0.6155634173365476,
2.9131404876297355
],
[
... | [
[
3.421331520767898,
0,
0.31909810249735543
],
[
1.6882890238269468,
6.695564494175804,
0.3994697324285892
],
[
0,
0,
18.50110182669488
]
] | [
41,
41,
41,
41,
27,
27,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.997869 | 0 | 0 | 12 | 12 | [
"Co",
"Nb",
"Pd",
"Se"
] |
mp-1058 | mp-1058 | PdF2 | # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94647300
_cell_length_b 4.94647300
_cell_length_c 3.48987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdF2
_chemical_formula_sum 'Pd2 F4'
_cell_volume 85.38889752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.69540200 0.69540200 0.00000000 1
F F3 1 0.19540200 0.80459800 0.50000000 1
F F4 1 0.30459800 0.30459800 0.00000000 1
F F5 1 0.80459800 0.19540200 0.50000000 1
| # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94647300
_cell_length_b 4.94647300
_cell_length_c 3.48987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdF2
_chemical_formula_sum 'Pd2 F4'
_cell_volume 85.38889752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.69540200 0.69540200 0.00000000 1.0
F F3 1 0.80459800 0.19540200 0.50000000 1.0
F F4 1 0.30459800 0.30459800 0.00000000 1.0
F F5 1 0.19540200 0.80459800 0.50000000 1.0
| [
[
1.7449384999999997,
2.4732365,
2.4732365000000005
],
[
0,
0,
0
],
[
-2.1062622026129149e-16,
3.4397872171459998,
3.439787217146
],
[
1.7449385,
0.9665507171459999,
3.9799222828540004
],
[
-9.225789606464875e-17,
1.506685782854,
1.50668578... | [
[
3.489877,
0,
2.1369333487339837e-16
],
[
-3.028841163259403e-16,
4.946473,
3.028841163259403e-16
],
[
0,
0,
4.946473
]
] | [
46,
46,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.374657 | 0 | 0.027311 | 136 | 136 | [
"Pd",
"F"
] |
mp-1095307 | mp-1095307 | CeSbAu | # generated using pymatgen
data_CeSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68389383
_cell_length_b 4.68389383
_cell_length_c 16.51465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999764
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSbAu
_chemical_formula_sum 'Ce4 Sb4 Au4'
_cell_volume 313.77210982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Ce Ce2 1 0.00000000 0.00000000 0.25000000 1
Ce Ce3 1 0.00000000 0.00000000 0.75000000 1
Sb Sb4 1 0.33333300 0.66666700 0.38857500 1
Sb Sb5 1 0.66666700 0.33333300 0.61142500 1
Sb Sb6 1 0.66666700 0.33333300 0.88857500 1
Sb Sb7 1 0.33333300 0.66666700 0.11142500 1
Au Au8 1 0.66666700 0.33333300 0.34058500 1
Au Au9 1 0.33333300 0.66666700 0.65941500 1
Au Au10 1 0.33333300 0.66666700 0.84058500 1
Au Au11 1 0.66666700 0.33333300 0.15941500 1
| # generated using pymatgen
data_CeSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68389383
_cell_length_b 4.68389383
_cell_length_c 16.51465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSbAu
_chemical_formula_sum 'Ce4 Sb4 Au4'
_cell_volume 313.77210195
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.75000000 1.0
Sb Sb4 1 0.33333333 0.66666667 0.38857500 1.0
Sb Sb5 1 0.66666667 0.33333333 0.61142500 1.0
Sb Sb6 1 0.66666667 0.33333333 0.88857500 1.0
Sb Sb7 1 0.33333333 0.66666667 0.11142500 1.0
Au Au8 1 0.66666667 0.33333333 0.34058500 1.0
Au Au9 1 0.33333333 0.66666667 0.65941500 1.0
Au Au10 1 0.33333333 0.66666667 0.84058500 1.0
Au Au11 1 0.66666667 0.33333333 0.15941500 1.0
| [
[
0,
0,
8.2573295
],
[
0,
0,
0
],
[
0,
0,
12.385994250000001
],
[
0,
0,
4.12866475
],
[
2.341946998540496,
1.352123665725687,
10.097475379075002
],
[
1.3809733357931235e-15,
2.7042473314513744,
6.417183620925
],
[
1.... | [
[
4.6838939970809905,
0,
1.3268391816461112e-15
],
[
-2.341946998540494,
4.056370997177061,
2.8680577932277676e-16
],
[
0,
0,
16.514659
]
] | [
58,
58,
58,
58,
51,
51,
51,
51,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.894493 | 0 | 0 | 194 | 194 | [
"Au",
"Ce",
"Sb"
] |
mp-1223229 | mp-1223229 | La2Ge4IrRh3 | # generated using pymatgen
data_La2Ge4IrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22587100
_cell_length_b 4.22587100
_cell_length_c 10.65282300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ge4IrRh3
_chemical_formula_sum 'La2 Ge4 Ir1 Rh3'
_cell_volume 190.23796089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75019900 1
La La1 1 0.00000000 0.50000000 0.24980100 1
Ge Ge2 1 0.00000000 0.50000000 0.87562800 1
Ge Ge3 1 0.50000000 0.00000000 0.37611600 1
Ge Ge4 1 0.50000000 0.00000000 0.12437200 1
Ge Ge5 1 0.00000000 0.50000000 0.62388400 1
Ir Ir6 1 0.50000000 0.50000000 0.00000000 1
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
Rh Rh9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La2Ge4IrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22587100
_cell_length_b 4.22587100
_cell_length_c 10.65282300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ge4IrRh3
_chemical_formula_sum 'La2 Ge4 Ir1 Rh3'
_cell_volume 190.23796089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75019900 1.0
La La1 1 0.00000000 0.50000000 0.24980100 1.0
Ge Ge2 1 0.00000000 0.50000000 0.87562800 1.0
Ge Ge3 1 0.50000000 0.00000000 0.37611600 1.0
Ge Ge4 1 0.50000000 0.00000000 0.12437200 1.0
Ge Ge5 1 0.00000000 0.50000000 0.62388400 1.0
Ir Ir6 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.1129355,
0,
7.991737161776999
],
[
-1.293799848439906e-16,
2.1129355,
2.661085838223
],
[
-1.293799848439906e-16,
2.1129355,
9.327910097843999
],
[
2.1129355,
0,
4.006697175468
],
[
2.1129355,
0,
1.324912902156
],
[
-1.293799848... | [
[
4.225871,
0,
2.587599696879812e-16
],
[
-2.587599696879812e-16,
4.225871,
2.587599696879812e-16
],
[
0,
0,
10.652823
]
] | [
57,
57,
32,
32,
32,
32,
77,
45,
45,
45
] | [
1,
1,
1
] | -0.88463 | 0 | 0 | 115 | 115 | [
"Ge",
"Ir",
"La",
"Rh"
] |
mp-643432 | mp-643432 | H3N | # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40289200
_cell_length_b 5.64856200
_cell_length_c 5.88989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N
_chemical_formula_sum 'H12 N4'
_cell_volume 113.21230129
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12224200 0.48415900 0.05538100 1
H H1 1 0.87775800 0.98415900 0.44461900 1
H H2 1 0.62224200 0.01584100 0.94461900 1
H H3 1 0.37775800 0.51584100 0.55538100 1
H H4 1 0.72953000 0.57051800 0.91693600 1
H H5 1 0.27047000 0.07051800 0.58306400 1
H H6 1 0.22953000 0.92948200 0.08306400 1
H H7 1 0.77047000 0.42948200 0.41693600 1
H H8 1 0.97865300 0.34044400 0.82629100 1
H H9 1 0.02134700 0.84044400 0.67370900 1
H H10 1 0.47865300 0.15955600 0.17370900 1
H H11 1 0.52134700 0.65955600 0.32629100 1
N N12 1 0.01011500 0.50639100 0.89520900 1
N N13 1 0.98988500 0.00639100 0.60479100 1
N N14 1 0.51011500 0.99360900 0.10479100 1
N N15 1 0.48988500 0.49360900 0.39520900 1
| # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40289200
_cell_length_b 5.64856200
_cell_length_c 5.88989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N
_chemical_formula_sum 'H12 N4'
_cell_volume 113.21230129
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12224200 0.48415900 0.05538100 1.0
H H1 1 0.87775800 0.98415900 0.44461900 1.0
H H2 1 0.62224200 0.01584100 0.94461900 1.0
H H3 1 0.37775800 0.51584100 0.55538100 1.0
H H4 1 0.72953000 0.57051800 0.91693600 1.0
H H5 1 0.27047000 0.07051800 0.58306400 1.0
H H6 1 0.22953000 0.92948200 0.08306400 1.0
H H7 1 0.77047000 0.42948200 0.41693600 1.0
H H8 1 0.97865300 0.34044400 0.82629100 1.0
H H9 1 0.02134700 0.84044400 0.67370900 1.0
H H10 1 0.47865300 0.15955600 0.17370900 1.0
H H11 1 0.52134700 0.65955600 0.32629100 1.0
N N12 1 0.01011500 0.50639100 0.89520900 1.0
N N13 1 0.98988500 0.00639100 0.60479100 1.0
N N14 1 0.51011500 0.99360900 0.10479100 1.0
N N15 1 0.48988500 0.49360900 0.39520900 1.0
| [
[
0.41597632386399985,
2.734802129358,
0.3261882749950002
],
[
2.986915676136,
5.559083129358,
2.6187592250050007
],
[
2.117422323864,
0.08947887064200001,
5.563706725005
],
[
1.2854696761359998,
2.913759870642,
3.2711357749950003
],
[
2.4825118007... | [
[
3.402892,
0,
2.0836703978220676e-16
],
[
-3.458746686542686e-16,
5.648562,
3.458746686542686e-16
],
[
0,
0,
5.889895
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.405945 | 4.4579 | 0.016737 | 19 | 19 | [
"H",
"N"
] |
mp-5431 | mp-5431 | BaTeO3 | # generated using pymatgen
data_BaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07456600
_cell_length_b 4.65475300
_cell_length_c 7.25689077
_cell_angle_alpha 73.11318635
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTeO3
_chemical_formula_sum 'Ba2 Te2 O6'
_cell_volume 196.34514601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33986900 0.31359800 1
Ba Ba1 1 0.75000000 0.66013100 0.68640200 1
Te Te2 1 0.25000000 0.06948800 0.85223300 1
Te Te3 1 0.75000000 0.93051200 0.14776700 1
O O4 1 0.51414100 0.82645500 0.32609400 1
O O5 1 0.01414100 0.17354500 0.67390600 1
O O6 1 0.48585900 0.17354500 0.67390600 1
O O7 1 0.98585900 0.82645500 0.32609400 1
O O8 1 0.75000000 0.35295900 0.10206100 1
O O9 1 0.25000000 0.64704100 0.89793900 1
| # generated using pymatgen
data_BaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65475300
_cell_length_b 6.07456600
_cell_length_c 7.25689077
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.88681365
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTeO3
_chemical_formula_sum 'Ba2 Te2 O6'
_cell_volume 196.34514589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33986900 0.75000000 0.68640200 1.0
Ba Ba1 1 0.66013100 0.25000000 0.31359800 1.0
Te Te2 1 0.06948800 0.75000000 0.14776700 1.0
Te Te3 1 0.93051200 0.25000000 0.85223300 1.0
O O4 1 0.82645500 0.48585900 0.67390600 1.0
O O5 1 0.17354500 0.98585900 0.32609400 1.0
O O6 1 0.17354500 0.51414100 0.32609400 1.0
O O7 1 0.82645500 0.01414100 0.67390600 1.0
O O8 1 0.35295900 0.25000000 0.89793900 1.0
O O9 1 0.64704100 0.75000000 0.10206100 1.0
| [
[
1.5137908695519406,
1.5186415,
4.521600031481834
],
[
2.940251333626168,
4.555924499999999,
1.3831688714820265
],
[
0.3095024846144403,
1.5186414999999998,
0.9783727341139818
],
[
4.144539718563669,
4.555924499999999,
4.926396168849878
],
[
3.681... | [
[
4.454042203178109,
0,
-1.35212186703614
],
[
-3.71959890405467e-16,
6.074566,
3.71959890405467e-16
],
[
0,
0,
7.25689077
]
] | [
56,
56,
52,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.357052 | 2.8464 | 0 | 11 | 11 | [
"Ba",
"Te",
"O"
] |
mp-2985 | mp-2985 | HoB2Ru3 | # generated using pymatgen
data_HoB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50065614
_cell_length_b 5.50065614
_cell_length_c 3.03589100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000173
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru3
_chemical_formula_sum 'Ho1 B2 Ru3'
_cell_volume 79.55102748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HoB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50065614
_cell_length_b 5.50065614
_cell_length_c 3.03589100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru3
_chemical_formula_sum 'Ho1 B2 Ru3'
_cell_volume 79.55102875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.0358910000000012,
3.1758052477859375,
9.589088631466355e-8
],
[
3.0358910000000003,
1.5879026238929694,
2.7503281179454424
],
[
1.5179455000000008,
2.381853935839453,
1.3751641069181646
],
[
1.5179455000000004,
2.38185393583945... | [
[
3.035891,
0,
1.8589470978551285e-16
],
[
1.8238182848341775e-15,
4.763707871678906,
-2.75032792616367
],
[
0,
0,
5.500656139999999
]
] | [
67,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.477749 | 0 | 0 | 191 | 191 | [
"B",
"Ho",
"Ru"
] |
mp-1095154 | mp-1095154 | SmMgAg | # generated using pymatgen
data_SmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72818565
_cell_length_b 7.72818565
_cell_length_c 4.31446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999703
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgAg
_chemical_formula_sum 'Sm3 Mg3 Ag3'
_cell_volume 223.15801343
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.41450700 0.50000000 1
Sm Sm1 1 0.58549300 0.58549300 0.50000000 1
Sm Sm2 1 0.41450700 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.75746000 0.00000000 1
Mg Mg4 1 0.24254000 0.24254000 0.00000000 1
Mg Mg5 1 0.75746000 0.00000000 0.00000000 1
Ag Ag6 1 0.33333300 0.66666700 0.00000000 1
Ag Ag7 1 0.66666700 0.33333300 0.00000000 1
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_SmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72818565
_cell_length_b 7.72818565
_cell_length_c 4.31446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgAg
_chemical_formula_sum 'Sm3 Mg3 Ag3'
_cell_volume 223.15800659
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.41450700 0.50000000 1.0
Sm Sm1 1 0.58549300 0.58549300 0.50000000 1.0
Sm Sm2 1 0.41450700 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.75746000 0.00000000 1.0
Mg Mg4 1 0.24254000 0.24254000 0.00000000 1.0
Mg Mg5 1 0.75746000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag7 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.1572315,
3.021602768792436e-16,
3.2033870492245504
],
[
2.157231500000001,
2.7742146458083603,
-1.6016936684172345
],
[
2.1572315000000013,
3.9185906525541765,
2.2623990972625743
],
[
3.3358413674135e-31,
4.270920218765721e-16,
5.853791502449
],
[
... | [
[
4.314463,
0,
2.6418466514948434e-16
],
[
2.5623864873323257e-15,
6.692805298362538,
-3.864093171930112
],
[
0,
0,
7.72818565
]
] | [
62,
62,
62,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.26559 | 0 | 0 | 189 | 189 | [
"Ag",
"Mg",
"Sm"
] |
mp-1104418 | mp-1104418 | H6W | # generated using pymatgen
data_H6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00666308
_cell_length_b 6.00666308
_cell_length_c 7.08160326
_cell_angle_alpha 57.49566834
_cell_angle_beta 57.49566834
_cell_angle_gamma 29.08161947
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6W
_chemical_formula_sum 'H12 W2'
_cell_volume 103.29474086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46291100 0.46291100 0.01709000 1
H H1 1 0.53708900 0.53708900 0.98291000 1
H H2 1 0.44615300 0.44615300 0.66478800 1
H H3 1 0.55384700 0.55384700 0.33521200 1
H H4 1 0.80927900 0.80927900 0.70055600 1
H H5 1 0.19072100 0.19072100 0.29944400 1
H H6 1 0.03862500 0.03862500 0.63151400 1
H H7 1 0.96137500 0.96137500 0.36848600 1
H H8 1 0.25706900 0.25706900 0.80586400 1
H H9 1 0.74293100 0.74293100 0.19413600 1
H H10 1 0.83282500 0.83282500 0.34383500 1
H H11 1 0.16717500 0.16717500 0.65616500 1
W W12 1 0.64724800 0.64724800 0.47939900 1
W W13 1 0.35275200 0.35275200 0.52060100 1
| # generated using pymatgen
data_H6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62852801
_cell_length_b 3.01618000
_cell_length_c 7.08160326
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.72071583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6W
_chemical_formula_sum 'H24 W4'
_cell_volume 206.58948208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53708900 0.00000000 0.01709000 1.0
H H1 1 0.46291100 0.00000000 0.98291000 1.0
H H2 1 0.05384700 0.50000000 0.66478800 1.0
H H3 1 0.94615300 0.50000000 0.33521200 1.0
H H4 1 0.19072100 0.00000000 0.70055600 1.0
H H5 1 0.80927900 0.00000000 0.29944400 1.0
H H6 1 0.96137500 0.00000000 0.63151400 1.0
H H7 1 0.03862500 0.00000000 0.36848600 1.0
H H8 1 0.24293100 0.50000000 0.80586400 1.0
H H9 1 0.75706900 0.50000000 0.19413600 1.0
H H10 1 0.16717500 0.00000000 0.34383500 1.0
H H11 1 0.83282500 0.00000000 0.65616500 1.0
H H12 1 0.03708900 0.50000000 0.01709000 1.0
H H13 1 0.96291100 0.50000000 0.98291000 1.0
H H14 1 0.55384700 0.00000000 0.66478800 1.0
H H15 1 0.44615300 0.00000000 0.33521200 1.0
H H16 1 0.69072100 0.50000000 0.70055600 1.0
H H17 1 0.30927900 0.50000000 0.29944400 1.0
H H18 1 0.46137500 0.50000000 0.63151400 1.0
H H19 1 0.53862500 0.50000000 0.36848600 1.0
H H20 1 0.74293100 0.00000000 0.80586400 1.0
H H21 1 0.25706900 0.00000000 0.19413600 1.0
H H22 1 0.66717500 0.50000000 0.34383500 1.0
H H23 1 0.33282500 0.50000000 0.65616500 1.0
W W24 1 0.85275200 0.50000000 0.47939900 1.0
W W25 1 0.14724800 0.50000000 0.52060100 1.0
W W26 1 0.35275200 0.00000000 0.47939900 1.0
W W27 1 0.64724800 0.00000000 0.52060100 1.0
| [
[
1.4161621855919884,
0.31616271413020697,
0.5581810846587656
],
[
2.5598101836972043,
5.222001420717875,
8.598818113648594
],
[
1.770496692195698,
2.4528861243090256,
5.470296896027779
],
[
2.2054756770934953,
3.0852780105390596,
3.6867023022795813
],
... | [
[
2.930296890452259,
0,
0.7146341278033955
],
[
1.0456754788369345,
5.538164134848084,
2.07733053823329
],
[
0,
0,
6.365034532270676
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | [
1,
1,
1
] | 0.064731 | 0 | 0.068575 | 12 | 12 | [
"H",
"W"
] |
mp-1224865 | mp-1224865 | Fe3Ni3P2 | # generated using pymatgen
data_Fe3Ni3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70690630
_cell_length_b 6.70690630
_cell_length_c 8.96278194
_cell_angle_alpha 48.19494231
_cell_angle_beta 48.19494231
_cell_angle_gamma 38.27745373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni3P2
_chemical_formula_sum 'Fe6 Ni6 P4'
_cell_volume 176.97672410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66295000 0.12491200 0.02820700 1
Fe Fe1 1 0.87508800 0.33705000 0.97179300 1
Fe Fe2 1 0.15350300 0.69532600 0.18339700 1
Fe Fe3 1 0.30467400 0.84649700 0.81660300 1
Fe Fe4 1 0.98968800 0.94425300 0.67010300 1
Fe Fe5 1 0.05574700 0.01031200 0.32989700 1
Ni Ni6 1 0.03197800 0.52772300 0.05051400 1
Ni Ni7 1 0.47227700 0.96802200 0.94948600 1
Ni Ni8 1 0.57783400 0.08189200 0.38985100 1
Ni Ni9 1 0.91810800 0.42216600 0.61014900 1
Ni Ni10 1 0.61598600 0.65741900 0.39418000 1
Ni Ni11 1 0.34258100 0.38401400 0.60582000 1
P P12 1 0.46966000 0.43677900 0.75700600 1
P P13 1 0.56322100 0.53034000 0.24299400 1
P P14 1 0.19206600 0.22535800 0.33955300 1
P P15 1 0.77464200 0.80793400 0.66044700 1
| # generated using pymatgen
data_Fe3Ni3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67239799
_cell_length_b 4.39780600
_cell_length_c 8.96278194
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87791181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni3P2
_chemical_formula_sum 'Fe12 Ni12 P8'
_cell_volume 353.95344781
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89393100 0.23098100 0.97179300 1.0
Fe Fe1 1 0.10606900 0.23098100 0.02820700 1.0
Fe Fe2 1 0.42441450 0.27091150 0.81660300 1.0
Fe Fe3 1 0.57558550 0.27091150 0.18339700 1.0
Fe Fe4 1 0.46697050 0.47728250 0.32989700 1.0
Fe Fe5 1 0.53302950 0.47728250 0.67010300 1.0
Fe Fe6 1 0.39393100 0.73098100 0.97179300 1.0
Fe Fe7 1 0.60606900 0.73098100 0.02820700 1.0
Fe Fe8 1 0.92441450 0.77091150 0.81660300 1.0
Fe Fe9 1 0.07558550 0.77091150 0.18339700 1.0
Fe Fe10 1 0.96697050 0.97728250 0.32989700 1.0
Fe Fe11 1 0.03302950 0.97728250 0.67010300 1.0
Ni Ni12 1 0.77985050 0.74787250 0.94948600 1.0
Ni Ni13 1 0.22014950 0.74787250 0.05051400 1.0
Ni Ni14 1 0.32986300 0.75202900 0.61014900 1.0
Ni Ni15 1 0.67013700 0.75202900 0.38985100 1.0
Ni Ni16 1 0.63670250 0.02071650 0.60582000 1.0
Ni Ni17 1 0.36329750 0.02071650 0.39418000 1.0
Ni Ni18 1 0.27985050 0.24787250 0.94948600 1.0
Ni Ni19 1 0.72014950 0.24787250 0.05051400 1.0
Ni Ni20 1 0.82986300 0.25202900 0.61014900 1.0
Ni Ni21 1 0.17013700 0.25202900 0.38985100 1.0
Ni Ni22 1 0.13670250 0.52071650 0.60582000 1.0
Ni Ni23 1 0.86329750 0.52071650 0.39418000 1.0
P P24 1 0.45321950 0.98355950 0.24299400 1.0
P P25 1 0.54678050 0.98355950 0.75700600 1.0
P P26 1 0.70871200 0.51664600 0.66044700 1.0
P P27 1 0.29128800 0.51664600 0.33955300 1.0
P P28 1 0.95321950 0.48355950 0.24299400 1.0
P P29 1 0.04678050 0.48355950 0.75700600 1.0
P P30 1 0.20871200 0.01664600 0.66044700 1.0
P P31 1 0.79128800 0.01664600 0.33955300 1.0
| [
[
0.9005699994434264,
1.1654213116030776,
0.5037213161499573
],
[
3.0931901000239237,
5.17076623483052,
7.612779764482862
],
[
4.896734140649818,
6.131997566562228,
2.9403073170950584
],
[
3.5846891156272984,
0.20418997987136964,
6.729919151730567
],
[... | [
[
4.155778527801047,
0,
1.4388198001342847
],
[
2.073948339207323,
6.336187546433597,
0.7307925695426046
],
[
0,
0,
6.721028438580578
]
] | [
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.388143 | 0 | 0.009651 | 5 | 5 | [
"Fe",
"Ni",
"P"
] |
mp-67 | mp-67 | Sc | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31865565
_cell_length_b 3.31865565
_cell_length_c 5.17804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc2
_cell_volume 49.38788709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.75000000 1
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31865565
_cell_length_b 3.31865565
_cell_length_c 5.17804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc2
_cell_volume 49.38788358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
1.6593279993110792,
0.9580133328914014,
1.2945100000000007
],
[
7.653634763507681e-16,
1.916026665782803,
3.883530000000001
]
] | [
[
3.3186559986221584,
0,
9.40098732405332e-16
],
[
-1.6593279993110788,
2.874039998674204,
2.0320905096223895e-16
],
[
0,
0,
5.17804
]
] | [
21,
21
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Sc"
] |
mp-972965 | mp-972965 | GdF3 | # generated using pymatgen
data_GdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00563971
_cell_length_b 4.00563971
_cell_length_c 4.00563971
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdF3
_chemical_formula_sum 'Gd1 F3'
_cell_volume 45.44652202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
F F1 1 0.25000000 0.25000000 0.25000000 1
F F2 1 0.75000000 0.75000000 0.75000000 1
F F3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_GdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66483000
_cell_length_b 5.66483000
_cell_length_c 5.66483000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdF3
_chemical_formula_sum 'Gd4 F12'
_cell_volume 181.78608845
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.75000000 0.25000000 0.75000000 1.0
F F5 1 0.75000000 0.25000000 0.25000000 1.0
F F6 1 0.00000000 0.50000000 0.00000000 1.0
F F7 1 0.75000000 0.75000000 0.25000000 1.0
F F8 1 0.75000000 0.75000000 0.75000000 1.0
F F9 1 0.00000000 0.00000000 0.50000000 1.0
F F10 1 0.25000000 0.25000000 0.25000000 1.0
F F11 1 0.25000000 0.25000000 0.75000000 1.0
F F12 1 0.50000000 0.50000000 0.50000000 1.0
F F13 1 0.25000000 0.75000000 0.75000000 1.0
F F14 1 0.25000000 0.75000000 0.25000000 1.0
F F15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.4689857472677312,
2.4529433457324954,
6.008459564999998
],
[
1.1563285824225782,
0.817647781910831,
2.0028198550000003
],
[
2.312657164845154,
1.6352955638216626,
4.00563971
]
] | [
[
3.4689857472677317,
0,
2.0028198549999994
],
[
1.1563285824225766,
3.2705911276433284,
2.0028198549999994
],
[
0,
0,
4.00563971
]
] | [
64,
9,
9,
9
] | [
1,
1,
1
] | -4.112801 | 2.8856 | 0 | 225 | 225 | [
"Gd",
"F"
] |
mp-752684 | mp-752684 | BaTm2O4 | # generated using pymatgen
data_BaTm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86264161
_cell_length_b 5.86264161
_cell_length_c 11.39981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.20994386
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTm2O4
_chemical_formula_sum 'Ba2 Tm4 O8'
_cell_volume 217.91008479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88936200 0.11063800 0.25000000 1
Ba Ba1 1 0.11063800 0.88936200 0.75000000 1
Tm Tm2 1 0.63537300 0.36462700 0.42972700 1
Tm Tm3 1 0.63537300 0.36462700 0.07027300 1
Tm Tm4 1 0.36462700 0.63537300 0.57027300 1
Tm Tm5 1 0.36462700 0.63537300 0.92972700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.56672300 0.43327700 0.25000000 1
O O9 1 0.74001500 0.25998500 0.60064200 1
O O10 1 0.74001500 0.25998500 0.89935800 1
O O11 1 0.43327700 0.56672300 0.75000000 1
O O12 1 0.25998500 0.74001500 0.39935800 1
O O13 1 0.25998500 0.74001500 0.10064200 1
| # generated using pymatgen
data_BaTm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40759200
_cell_length_b 11.21920600
_cell_length_c 11.39981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTm2O4
_chemical_formula_sum 'Ba4 Tm8 O16'
_cell_volume 435.82016990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11063800 0.75000000 1.0
Ba Ba1 1 0.50000000 0.38936200 0.25000000 1.0
Ba Ba2 1 0.50000000 0.61063800 0.75000000 1.0
Ba Ba3 1 0.00000000 0.88936200 0.25000000 1.0
Tm Tm4 1 0.00000000 0.36462700 0.92972700 1.0
Tm Tm5 1 0.00000000 0.36462700 0.57027300 1.0
Tm Tm6 1 0.50000000 0.13537300 0.07027300 1.0
Tm Tm7 1 0.50000000 0.13537300 0.42972700 1.0
Tm Tm8 1 0.50000000 0.86462700 0.92972700 1.0
Tm Tm9 1 0.50000000 0.86462700 0.57027300 1.0
Tm Tm10 1 0.00000000 0.63537300 0.07027300 1.0
Tm Tm11 1 0.00000000 0.63537300 0.42972700 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.43327700 0.75000000 1.0
O O15 1 0.00000000 0.25998500 0.10064200 1.0
O O16 1 0.00000000 0.25998500 0.39935800 1.0
O O17 1 0.50000000 0.06672300 0.25000000 1.0
O O18 1 0.50000000 0.24001500 0.89935800 1.0
O O19 1 0.50000000 0.24001500 0.60064200 1.0
O O20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.93327700 0.75000000 1.0
O O23 1 0.50000000 0.75998500 0.10064200 1.0
O O24 1 0.50000000 0.75998500 0.39935800 1.0
O O25 1 0.00000000 0.56672300 0.25000000 1.0
O O26 1 0.00000000 0.74001500 0.89935800 1.0
O O27 1 0.00000000 0.74001500 0.60064200 1.0
| [
[
2.4554907296138856e-16,
1.241270513774607,
8.5498575
],
[
1.7037960007350026,
4.368332487791796,
2.8499525000000023
],
[
-7.142269044183271e-16,
4.090825427304305,
6.501003848130002
],
[
-7.142269044183271e-16,
4.090825427304305,
10.59871115187
],
[
... | [
[
3.407592001470007,
0,
9.652922515821228e-16
],
[
-1.7037960007350048,
5.609603001566403,
3.589832641117293e-16
],
[
0,
0,
11.39981
]
] | [
56,
56,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.696353 | 2.8989 | 0.041631 | 63 | 63 | [
"Ba",
"O",
"Tm"
] |
mp-1225757 | mp-1225757 | Er5Ga2As | # generated using pymatgen
data_Er5Ga2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44206252
_cell_length_b 8.44206252
_cell_length_c 6.42868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92357972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ga2As
_chemical_formula_sum 'Er10 Ga4 As2'
_cell_volume 397.08549872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66565800 0.33158000 0.24601600 1
Er Er1 1 0.33158000 0.66565800 0.24601600 1
Er Er2 1 0.33158000 0.66565800 0.75398400 1
Er Er3 1 0.66565800 0.33158000 0.75398400 1
Er Er4 1 0.24431200 0.00350700 0.50000000 1
Er Er5 1 0.00350700 0.24431200 0.50000000 1
Er Er6 1 0.75618300 0.75618300 0.50000000 1
Er Er7 1 0.75930700 0.99950900 0.00000000 1
Er Er8 1 0.99950900 0.75930700 0.00000000 1
Er Er9 1 0.24087700 0.24087700 0.00000000 1
Ga Ga10 1 0.39878700 0.39878700 0.50000000 1
Ga Ga11 1 0.39606800 0.99789400 0.00000000 1
Ga Ga12 1 0.99789400 0.39606800 0.00000000 1
Ga Ga13 1 0.60110800 0.60110800 0.00000000 1
As As14 1 0.60794100 0.99990100 0.50000000 1
As As15 1 0.99990100 0.60794100 0.50000000 1
| # generated using pymatgen
data_Er5Ga2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45181200
_cell_length_b 14.61644800
_cell_length_c 6.42868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ga2As
_chemical_formula_sum 'Er20 Ga8 As4'
_cell_volume 794.17099784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.49861900 0.16703900 0.24601600 1.0
Er Er1 1 0.49861900 0.83296100 0.24601600 1.0
Er Er2 1 0.49861900 0.83296100 0.75398400 1.0
Er Er3 1 0.49861900 0.16703900 0.75398400 1.0
Er Er4 1 0.12390950 0.12040250 0.50000000 1.0
Er Er5 1 0.12390950 0.87959750 0.50000000 1.0
Er Er6 1 0.75618300 0.00000000 0.50000000 1.0
Er Er7 1 0.87940800 0.87989900 0.00000000 1.0
Er Er8 1 0.87940800 0.12010100 0.00000000 1.0
Er Er9 1 0.24087700 0.00000000 0.00000000 1.0
Er Er10 1 0.99861900 0.66703900 0.24601600 1.0
Er Er11 1 0.99861900 0.33296100 0.24601600 1.0
Er Er12 1 0.99861900 0.33296100 0.75398400 1.0
Er Er13 1 0.99861900 0.66703900 0.75398400 1.0
Er Er14 1 0.62390950 0.62040250 0.50000000 1.0
Er Er15 1 0.62390950 0.37959750 0.50000000 1.0
Er Er16 1 0.25618300 0.50000000 0.50000000 1.0
Er Er17 1 0.37940800 0.37989900 0.00000000 1.0
Er Er18 1 0.37940800 0.62010100 0.00000000 1.0
Er Er19 1 0.74087700 0.50000000 0.00000000 1.0
Ga Ga20 1 0.39878700 0.00000000 0.50000000 1.0
Ga Ga21 1 0.69698100 0.69908700 0.00000000 1.0
Ga Ga22 1 0.69698100 0.30091300 0.00000000 1.0
Ga Ga23 1 0.60110800 0.00000000 0.00000000 1.0
Ga Ga24 1 0.89878700 0.50000000 0.50000000 1.0
Ga Ga25 1 0.19698100 0.19908700 0.00000000 1.0
Ga Ga26 1 0.19698100 0.80091300 0.00000000 1.0
Ga Ga27 1 0.10110800 0.50000000 0.00000000 1.0
As As28 1 0.80392100 0.80402000 0.50000000 1.0
As As29 1 0.80392100 0.19598000 0.50000000 1.0
As As30 1 0.30392100 0.30402000 0.50000000 1.0
As As31 1 0.30392100 0.69598000 0.50000000 1.0
| [
[
4.847127892992,
2.426059465092877,
4.223151507663771
],
[
4.847127892992,
4.870395956978088,
-0.0040505679857911125
],
[
1.5815601070079992,
4.870395956978088,
-0.0040505679857911125
],
[
1.5815601070079992,
2.426059465092877,
4.223151507663771
],
[
... | [
[
6.428688,
0,
3.9364360909585e-16
],
[
-4.480164603515189e-16,
7.316664048172018,
-4.21127614836356
],
[
0,
0,
8.44206252
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
33,
33
] | [
1,
1,
1
] | -0.706886 | 0 | 0.010661 | 38 | 38 | [
"As",
"Er",
"Ga"
] |
mp-1186514 | mp-1186514 | Pm3Hg | # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07053481
_cell_length_b 7.07053481
_cell_length_c 5.54140800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Hg
_chemical_formula_sum 'Pm6 Hg2'
_cell_volume 239.91381434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17511900 0.35023700 0.25000000 1
Pm Pm1 1 0.64976300 0.82488100 0.25000000 1
Pm Pm2 1 0.17511900 0.82488100 0.25000000 1
Pm Pm3 1 0.82488100 0.64976300 0.75000000 1
Pm Pm4 1 0.35023700 0.17511900 0.75000000 1
Pm Pm5 1 0.82488100 0.17511900 0.75000000 1
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07053481
_cell_length_b 7.07053481
_cell_length_c 5.54140800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Hg
_chemical_formula_sum 'Pm6 Hg2'
_cell_volume 239.91383257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17511850 0.35023700 0.25000000 1.0
Pm Pm1 1 0.64976300 0.82488150 0.25000000 1.0
Pm Pm2 1 0.17511850 0.82488150 0.25000000 1.0
Pm Pm3 1 0.82488150 0.64976300 0.75000000 1.0
Pm Pm4 1 0.35023700 0.17511850 0.75000000 1.0
Pm Pm5 1 0.82488150 0.17511850 0.75000000 1.0
Hg Hg6 1 0.33333333 0.66666667 0.75000000 1.0
Hg Hg7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.156056000000001,
5.050962725051773,
-1.6779963274611305
],
[
4.156056,
2.1445930163671583,
-0.0000032507978012856447
],
[
4.156056000000001,
5.050962725051773,
1.6779905968965092
],
[
1.3853520000000004,
1.072299569814726,
5.213264544681434
],
[
... | [
[
5.541408,
0,
3.393133784984768e-16
],
[
2.3443330357445476e-15,
6.123262294866499,
-3.5352665927796996
],
[
0,
0,
7.07053481
]
] | [
61,
61,
61,
61,
61,
61,
80,
80
] | [
1,
1,
1
] | -0.156225 | 0 | 0 | 194 | 194 | [
"Hg",
"Pm"
] |
mp-1186300 | mp-1186300 | NdEr3 | # generated using pymatgen
data_NdEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01510700
_cell_length_b 5.01510700
_cell_length_c 5.01510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEr3
_chemical_formula_sum 'Nd1 Er3'
_cell_volume 126.13645177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.50000000 0.00000000 0.00000000 1
Er Er2 1 0.00000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_NdEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01510700
_cell_length_b 5.01510700
_cell_length_c 5.01510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEr3
_chemical_formula_sum 'Nd1 Er3'
_cell_volume 126.13645177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1.0
Er Er1 1 0.50000000 0.00000000 0.00000000 1.0
Er Er2 1 0.00000000 0.50000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.5075535,
2.5075535,
2.5075535000000007
],
[
2.5075535,
0,
1.5354336837328715e-16
],
[
-1.5354336837328715e-16,
2.5075535,
1.5354336837328715e-16
],
[
0,
0,
2.5075535
]
] | [
[
5.015107,
0,
3.070867367465743e-16
],
[
-3.070867367465743e-16,
5.015107,
3.070867367465743e-16
],
[
0,
0,
5.015107
]
] | [
60,
68,
68,
68
] | [
1,
1,
1
] | 0.025405 | 0 | 0.025405 | 221 | 221 | [
"Er",
"Nd"
] |
mp-1114493 | mp-1114493 | Rb3BiBr6 | # generated using pymatgen
data_Rb3BiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65793705
_cell_length_b 8.65793705
_cell_length_c 8.65793705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3BiBr6
_chemical_formula_sum 'Rb3 Bi1 Br6'
_cell_volume 458.91079507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76581400 0.23418600 0.23418600 1
Br Br5 1 0.23418600 0.23418600 0.76581400 1
Br Br6 1 0.23418600 0.76581400 0.76581400 1
Br Br7 1 0.23418600 0.76581400 0.23418600 1
Br Br8 1 0.76581400 0.23418600 0.76581400 1
Br Br9 1 0.76581400 0.76581400 0.23418600 1
| # generated using pymatgen
data_Rb3BiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24417200
_cell_length_b 12.24417200
_cell_length_c 12.24417200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3BiBr6
_chemical_formula_sum 'Rb12 Bi4 Br24'
_cell_volume 1835.64317951
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23418600 0.00000000 1.0
Br Br17 1 0.73418600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76581400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73418600 1.0
Br Br20 1 0.00000000 0.50000000 0.26581400 1.0
Br Br21 1 0.76581400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73418600 0.50000000 1.0
Br Br23 1 0.73418600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26581400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23418600 1.0
Br Br26 1 0.00000000 0.00000000 0.76581400 1.0
Br Br27 1 0.76581400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23418600 0.50000000 1.0
Br Br29 1 0.23418600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76581400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23418600 1.0
Br Br32 1 0.50000000 0.50000000 0.76581400 1.0
Br Br33 1 0.26581400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73418600 0.00000000 1.0
Br Br35 1 0.23418600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26581400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73418600 1.0
Br Br38 1 0.50000000 0.00000000 0.26581400 1.0
Br Br39 1 0.26581400 0.50000000 0.00000000 1.0
| [
[
2.499331143222167,
1.7672939998031214,
4.328968524999999
],
[
7.497993429666501,
5.301881999409361,
12.986905575
],
[
4.998662286444334,
3.534587999606241,
8.65793705
],
[
0,
0,
0
],
[
3.66994786943542,
5.413673948660907,
6.35653617099129... | [
[
7.497993429666501,
0,
4.3289685250000005
],
[
2.499331143222167,
7.069175999212482,
4.3289685250000005
],
[
0,
0,
8.65793705
]
] | [
37,
37,
37,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.650397 | 3.593 | 0.074868 | 225 | 225 | [
"Bi",
"Br",
"Rb"
] |
mp-567462 | mp-567462 | Sc3RhC4 | # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77317260
_cell_length_b 6.77317260
_cell_length_c 5.62866077
_cell_angle_alpha 83.53610860
_cell_angle_beta 83.53610860
_cell_angle_gamma 130.89717939
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RhC4
_chemical_formula_sum 'Sc6 Rh2 C8'
_cell_volume 187.88408617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.24089100 0.24089100 0.24028700 1
Sc Sc1 1 0.18845400 0.81154600 0.00000000 1
Sc Sc2 1 0.68979800 0.31020200 0.50000000 1
Sc Sc3 1 0.75910900 0.75910900 0.75971300 1
Sc Sc4 1 0.31020200 0.68979800 0.50000000 1
Sc Sc5 1 0.81154600 0.18845400 0.00000000 1
Rh Rh6 1 0.73115500 0.73115500 0.26910400 1
Rh Rh7 1 0.26884500 0.26884500 0.73089600 1
C C8 1 0.79317000 0.05018800 0.41818700 1
C C9 1 0.54749400 0.28936000 0.92177000 1
C C10 1 0.94981200 0.20683000 0.58181300 1
C C11 1 0.20683000 0.94981200 0.58181300 1
C C12 1 0.45250600 0.71064000 0.07823000 1
C C13 1 0.71064000 0.45250600 0.07823000 1
C C14 1 0.28936000 0.54749400 0.92177000 1
C C15 1 0.05018800 0.79317000 0.41818700 1
| # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62863600
_cell_length_b 12.32160400
_cell_length_c 5.62866077
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.72004767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RhC4
_chemical_formula_sum 'Sc12 Rh4 C16'
_cell_volume 375.76817214
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75910900 0.00000000 0.24028700 1.0
Sc Sc1 1 0.50000000 0.31154600 0.00000000 1.0
Sc Sc2 1 0.00000000 0.31020200 0.50000000 1.0
Sc Sc3 1 0.24089100 0.00000000 0.75971300 1.0
Sc Sc4 1 0.50000000 0.18979800 0.50000000 1.0
Sc Sc5 1 0.00000000 0.18845400 0.00000000 1.0
Sc Sc6 1 0.25910900 0.50000000 0.24028700 1.0
Sc Sc7 1 0.00000000 0.81154600 0.00000000 1.0
Sc Sc8 1 0.50000000 0.81020200 0.50000000 1.0
Sc Sc9 1 0.74089100 0.50000000 0.75971300 1.0
Sc Sc10 1 0.00000000 0.68979800 0.50000000 1.0
Sc Sc11 1 0.50000000 0.68845400 0.00000000 1.0
Rh Rh12 1 0.26884500 0.00000000 0.26910400 1.0
Rh Rh13 1 0.73115500 0.00000000 0.73089600 1.0
Rh Rh14 1 0.76884500 0.50000000 0.26910400 1.0
Rh Rh15 1 0.23115500 0.50000000 0.73089600 1.0
C C16 1 0.07832100 0.12850900 0.41818700 1.0
C C17 1 0.08157300 0.37093300 0.92177000 1.0
C C18 1 0.92167900 0.12850900 0.58181300 1.0
C C19 1 0.42167900 0.37149100 0.58181300 1.0
C C20 1 0.41842700 0.12906700 0.07823000 1.0
C C21 1 0.91842700 0.37093300 0.07823000 1.0
C C22 1 0.58157300 0.12906700 0.92177000 1.0
C C23 1 0.57832100 0.37149100 0.41818700 1.0
C C24 1 0.57832100 0.62850900 0.41818700 1.0
C C25 1 0.58157300 0.87093300 0.92177000 1.0
C C26 1 0.42167900 0.62850900 0.58181300 1.0
C C27 1 0.92167900 0.87149100 0.58181300 1.0
C C28 1 0.91842700 0.62906700 0.07823000 1.0
C C29 1 0.41842700 0.87093300 0.07823000 1.0
C C30 1 0.08157300 0.62906700 0.92177000 1.0
C C31 1 0.07832100 0.87149100 0.41818700 1.0
| [
[
1.5666109961923742,
1.3019066837067264,
7.488816687547654
],
[
5.542043688495515,
5.4181319992622425,
5.084525749473178
],
[
2.2817227603219643,
2.7090659996311213,
3.6133837554131287
],
[
4.940268987436093,
4.116225315555517,
2.2567659108397686
],
[... | [
[
5.119744314967856,
0,
2.33875209459627
],
[
1.387135668660611,
5.4181319992622425,
0.6336579037911535
],
[
0,
0,
6.7731726
]
] | [
21,
21,
21,
21,
21,
21,
45,
45,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.492116 | 0 | 0.004156 | 12 | 12 | [
"Sc",
"Rh",
"C"
] |
mp-1104308 | mp-1104308 | Tm(Fe2Ge)2 | # generated using pymatgen
data_Tm(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07119500
_cell_length_b 7.31876000
_cell_length_c 3.89096500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Fe2Ge)2
_chemical_formula_sum 'Tm2 Fe8 Ge4'
_cell_volume 201.36669582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.85604500 0.40211700 0.50000000 1
Fe Fe3 1 0.14395500 0.59788300 0.50000000 1
Fe Fe4 1 0.64395500 0.90211700 0.00000000 1
Fe Fe5 1 0.35604500 0.09788300 0.00000000 1
Fe Fe6 1 0.58698900 0.14628000 0.50000000 1
Fe Fe7 1 0.41301100 0.85372000 0.50000000 1
Fe Fe8 1 0.91301100 0.64628000 0.00000000 1
Fe Fe9 1 0.08698900 0.35372000 0.00000000 1
Ge Ge10 1 0.27877500 0.29091800 0.50000000 1
Ge Ge11 1 0.72122500 0.70908200 0.50000000 1
Ge Ge12 1 0.22122500 0.79091800 0.00000000 1
Ge Ge13 1 0.77877500 0.20908200 0.00000000 1
| # generated using pymatgen
data_Tm(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89096500
_cell_length_b 7.07119500
_cell_length_c 7.31876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Fe2Ge)2
_chemical_formula_sum 'Tm2 Fe8 Ge4'
_cell_volume 201.36669582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm1 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.85604500 0.40211700 1.0
Fe Fe3 1 0.50000000 0.14395500 0.59788300 1.0
Fe Fe4 1 0.00000000 0.64395500 0.90211700 1.0
Fe Fe5 1 0.00000000 0.35604500 0.09788300 1.0
Fe Fe6 1 0.50000000 0.58698900 0.14628000 1.0
Fe Fe7 1 0.50000000 0.41301100 0.85372000 1.0
Fe Fe8 1 0.00000000 0.91301100 0.64628000 1.0
Fe Fe9 1 0.00000000 0.08698900 0.35372000 1.0
Ge Ge10 1 0.50000000 0.27877500 0.29091800 1.0
Ge Ge11 1 0.50000000 0.72122500 0.70908200 1.0
Ge Ge12 1 0.00000000 0.22122500 0.79091800 1.0
Ge Ge13 1 0.00000000 0.77877500 0.20908200 1.0
| [
[
-2.164929080724192e-16,
3.5355975,
3.65938
],
[
1.9454825,
0,
1.1912644582110954e-16
],
[
1.9454824999999993,
6.053261123775,
2.9429978149200005
],
[
1.9454824999999998,
1.017933876225,
4.375762185080001
],
[
3.8909649999999996,
4.55353137622... | [
[
3.890965,
0,
2.382528916422191e-16
],
[
-4.3298581614483846e-16,
7.071195,
4.3298581614483846e-16
],
[
0,
0,
7.31876
]
] | [
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.299216 | 0 | 0.015629 | 58 | 58 | [
"Fe",
"Ge",
"Tm"
] |
mp-1280 | mp-1280 | ErTe | # generated using pymatgen
data_ErTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31967714
_cell_length_b 4.31967714
_cell_length_c 4.31967714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTe
_chemical_formula_sum 'Er1 Te1'
_cell_volume 56.99527682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ErTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10894600
_cell_length_b 6.10894600
_cell_length_c 6.10894600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTe
_chemical_formula_sum 'Er4 Te4'
_cell_volume 227.98110687
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.493966759591271,
1.7635008077608294,
4.31967714
]
] | [
[
3.7409501393869085,
0,
2.1598385700000002
],
[
1.2469833797956351,
3.527001615521657,
2.15983857
],
[
0,
0,
4.319677139999999
]
] | [
68,
52
] | [
1,
1,
1
] | -1.416867 | 0 | 0 | 225 | 225 | [
"Er",
"Te"
] |
mp-1111209 | mp-1111209 | K2RbLuCl6 | # generated using pymatgen
data_K2RbLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02357742
_cell_length_b 8.02357742
_cell_length_c 8.02357742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbLuCl6
_chemical_formula_sum 'K2 Rb1 Lu1 Cl6'
_cell_volume 365.24909118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77298200 0.22701800 0.22701800 1
Cl Cl5 1 0.22701800 0.22701800 0.77298200 1
Cl Cl6 1 0.22701800 0.77298200 0.77298200 1
Cl Cl7 1 0.22701800 0.77298200 0.22701800 1
Cl Cl8 1 0.77298200 0.22701800 0.77298200 1
Cl Cl9 1 0.77298200 0.77298200 0.22701800 1
| # generated using pymatgen
data_K2RbLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34705201
_cell_length_b 11.34705201
_cell_length_c 11.34705201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbLuCl6
_chemical_formula_sum 'K8 Rb4 Lu4 Cl24'
_cell_volume 1460.99636706
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22701800 0.00000000 1.0
Cl Cl17 1 0.72701800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77298200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72701800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27298200 1.0
Cl Cl21 1 0.77298200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72701800 0.50000000 1.0
Cl Cl23 1 0.72701800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27298200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22701800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77298200 1.0
Cl Cl27 1 0.77298200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22701800 0.50000000 1.0
Cl Cl29 1 0.22701800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77298200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22701800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77298200 1.0
Cl Cl33 1 0.27298200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72701800 0.00000000 1.0
Cl Cl35 1 0.22701800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27298200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72701800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27298200 1.0
Cl Cl39 1 0.27298200 0.50000000 0.00000000 1.0
| [
[
2.316207291650402,
1.6378058825597281,
4.01178871
],
[
6.948621874951205,
4.913417647679178,
12.03536613
],
[
4.632414583300804,
3.275611765119452,
8.02357742
],
[
0,
0,
0
],
[
3.367848785522183,
5.063977866851129,
5.833285208733561
],
... | [
[
6.948621874951204,
0,
4.011788710000001
],
[
2.3162072916504015,
6.551223530238904,
4.01178871
],
[
0,
0,
8.023577419999999
]
] | [
19,
19,
37,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.40833 | 4.564 | 0.05037 | 225 | 225 | [
"Cl",
"K",
"Lu",
"Rb"
] |
mp-1184238 | mp-1184238 | ErMgTl2 | # generated using pymatgen
data_ErMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26734731
_cell_length_b 5.26734731
_cell_length_c 5.26734731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgTl2
_chemical_formula_sum 'Er1 Mg1 Tl2'
_cell_volume 103.33819391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ErMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44915400
_cell_length_b 7.44915400
_cell_length_c 7.44915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgTl2
_chemical_formula_sum 'Er4 Mg4 Tl8'
_cell_volume 413.35277624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.0411043873437507,
2.1503855345869276,
5.26734731
],
[
0,
0,
0
],
[
4.561656581015627,
3.2255783018803914,
7.901020964999999
],
[
1.520552193671875,
1.075192767293463,
2.633673654999999
]
] | [
[
4.561656581015627,
0,
2.6336736549999995
],
[
1.5205521936718749,
4.300771069173855,
2.6336736549999995
],
[
0,
0,
5.26734731
]
] | [
68,
12,
81,
81
] | [
1,
1,
1
] | -0.185393 | 0 | 0.036689 | 225 | 225 | [
"Er",
"Mg",
"Tl"
] |
mp-20624 | mp-20624 | La2(Zn2Ge)3 | # generated using pymatgen
data_La2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74185516
_cell_length_b 7.74185516
_cell_length_c 4.16372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999283
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(Zn2Ge)3
_chemical_formula_sum 'La2 Zn6 Ge3'
_cell_volume 216.12363519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
La La1 1 0.33333300 0.66666700 0.00000000 1
Zn Zn2 1 0.71127800 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.71127800 0.50000000 1
Zn Zn4 1 0.18856900 0.00000000 0.00000000 1
Zn Zn5 1 0.81143100 0.81143100 0.00000000 1
Zn Zn6 1 0.28872200 0.28872200 0.50000000 1
Zn Zn7 1 0.00000000 0.18856900 0.00000000 1
Ge Ge8 1 0.37958100 0.00000000 0.50000000 1
Ge Ge9 1 0.62041900 0.62041900 0.50000000 1
Ge Ge10 1 0.00000000 0.37958100 0.50000000 1
| # generated using pymatgen
data_La2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74185516
_cell_length_b 7.74185516
_cell_length_c 4.16372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(Zn2Ge)3
_chemical_formula_sum 'La2 Zn6 Ge3'
_cell_volume 216.12361951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
La La1 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn2 1 0.71127800 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.71127800 0.50000000 1.0
Zn Zn4 1 0.18856900 0.00000000 0.00000000 1.0
Zn Zn5 1 0.81143100 0.81143100 0.00000000 1.0
Zn Zn6 1 0.28872200 0.28872200 0.50000000 1.0
Zn Zn7 1 0.00000000 0.18856900 0.00000000 1.0
Ge Ge8 1 0.37958100 0.00000000 0.50000000 1.0
Ge Ge9 1 0.62041900 0.62041900 0.50000000 1.0
Ge Ge10 1 0.00000000 0.37958100 0.50000000 1.0
| [
[
8.556396368159003e-16,
2.23488124179596,
3.870927300326733
],
[
4.163720000000001,
4.469762483591921,
-5.593465361806053e-7
],
[
2.0818600000000007,
1.9357781456814387,
1.1176217105092854
],
[
2.08186,
9.737045781898618e-16,
5.506611254494478
],
[
... | [
[
4.16372,
0,
2.5495431852729085e-16
],
[
2.5669189104477015e-15,
6.704643725387881,
-3.8709284190198034
],
[
0,
0,
7.74185516
]
] | [
57,
57,
30,
30,
30,
30,
30,
30,
32,
32,
32
] | [
1,
1,
1
] | -0.455967 | 0 | 0 | 189 | 189 | [
"Ge",
"La",
"Zn"
] |
mp-1212066 | mp-1212066 | HoNiAs | # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03893448
_cell_length_b 4.03893448
_cell_length_c 15.43345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000783
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiAs
_chemical_formula_sum 'Ho4 Ni4 As4'
_cell_volume 218.03559595
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.25000000 1
Ho Ho1 1 0.00000000 0.00000000 0.75000000 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.13530200 1
Ni Ni5 1 0.66666700 0.33333300 0.86469800 1
Ni Ni6 1 0.66666700 0.33333300 0.63530200 1
Ni Ni7 1 0.33333300 0.66666700 0.36469800 1
As As8 1 0.33333300 0.66666700 0.62013400 1
As As9 1 0.66666700 0.33333300 0.37986600 1
As As10 1 0.66666700 0.33333300 0.12013400 1
As As11 1 0.33333300 0.66666700 0.87986600 1
| # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03893448
_cell_length_b 4.03893448
_cell_length_c 15.43345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiAs
_chemical_formula_sum 'Ho4 Ni4 As4'
_cell_volume 218.03561338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.25000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.75000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.13530200 1.0
Ni Ni5 1 0.66666667 0.33333333 0.86469800 1.0
Ni Ni6 1 0.66666667 0.33333333 0.63530200 1.0
Ni Ni7 1 0.33333333 0.66666667 0.36469800 1.0
As As8 1 0.33333333 0.66666667 0.62013400 1.0
As As9 1 0.66666667 0.33333333 0.37986600 1.0
As As10 1 0.66666667 0.33333333 0.12013400 1.0
As As11 1 0.33333333 0.66666667 0.87986600 1.0
| [
[
0,
0,
11.575092
],
[
0,
0,
3.858364
],
[
0,
0,
0
],
[
0,
0,
7.716728
],
[
2.0194670009952223,
1.1659400006301177,
13.345278536288
],
[
1.4875016037419742e-16,
2.3318800012602354,
2.088177463712001
],
[
1.4875016037... | [
[
4.0389340019904445,
0,
1.1441368846654942e-15
],
[
-2.0194670009952223,
3.4978200018903536,
2.4731340914489395e-16
],
[
0,
0,
15.433456
]
] | [
67,
67,
67,
67,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.049019 | 0 | 0 | 194 | 194 | [
"As",
"Ho",
"Ni"
] |
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