Unnamed: 0.1
int64 0
27.1k
| Unnamed: 0
int64 0
45.2k
| material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 689
1.73k
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 696
5.07k
|
|---|---|---|---|---|---|---|---|---|---|---|---|
8,817 | 18,275 |
mp-21852
| -1.354954 | 0 |
Nb3PbS6
| 0 |
['Nb', 'Pb', 'S']
|
# generated using pymatgen
data_Nb3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85957182
_cell_length_b 5.85957182
_cell_length_c 14.98818900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3PbS6
_chemical_formula_sum 'Nb6 Pb2 S12'
_cell_volume 445.66811606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.75000000 1
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1
Nb Nb2 1 0.33333300 0.66666700 0.25000000 1
Nb Nb3 1 0.66666700 0.33333300 0.75000000 1
Nb Nb4 1 0.66666700 0.33333300 0.25000000 1
Nb Nb5 1 0.33333300 0.66666700 0.75000000 1
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1
Pb Pb7 1 0.00000000 0.00000000 0.50000000 1
S S8 1 0.33610600 0.00000000 0.14606500 1
S S9 1 0.00000000 0.33610600 0.14606500 1
S S10 1 0.66389400 0.66389400 0.14606500 1
S S11 1 0.33610600 0.33610600 0.64606500 1
S S12 1 0.66389400 0.66389400 0.35393500 1
S S13 1 0.66389400 0.00000000 0.64606500 1
S S14 1 0.00000000 0.66389400 0.64606500 1
S S15 1 0.00000000 0.66389400 0.85393500 1
S S16 1 0.33610600 0.33610600 0.85393500 1
S S17 1 0.00000000 0.33610600 0.35393500 1
S S18 1 0.33610600 0.00000000 0.35393500 1
S S19 1 0.66389400 0.00000000 0.85393500 1
| 193 | 193 |
# generated using pymatgen
data_Nb3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85957182
_cell_length_b 5.85957182
_cell_length_c 14.98818900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3PbS6
_chemical_formula_sum 'Nb6 Pb2 S12'
_cell_volume 445.66810689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.75000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1.0
Nb Nb2 1 0.33333333 0.66666667 0.25000000 1.0
Nb Nb3 1 0.66666667 0.33333333 0.75000000 1.0
Nb Nb4 1 0.66666667 0.33333333 0.25000000 1.0
Nb Nb5 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.33610600 0.00000000 0.14606500 1.0
S S9 1 0.00000000 0.33610600 0.14606500 1.0
S S10 1 0.66389400 0.66389400 0.14606500 1.0
S S11 1 0.33610600 0.33610600 0.64606500 1.0
S S12 1 0.66389400 0.66389400 0.35393500 1.0
S S13 1 0.66389400 0.00000000 0.64606500 1.0
S S14 1 0.00000000 0.66389400 0.64606500 1.0
S S15 1 0.00000000 0.66389400 0.85393500 1.0
S S16 1 0.33610600 0.33610600 0.85393500 1.0
S S17 1 0.00000000 0.33610600 0.35393500 1.0
S S18 1 0.33610600 0.00000000 0.35393500 1.0
S S19 1 0.66389400 0.00000000 0.85393500 1.0
|
8,818 | 3,393 |
mp-568968
| -0.955714 | 1.8615 |
K2SnHgSe4
| 0 |
['Hg', 'K', 'Se', 'Sn']
|
# generated using pymatgen
data_K2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83149703
_cell_length_b 6.83149703
_cell_length_c 6.83149703
_cell_angle_alpha 105.84137455
_cell_angle_beta 105.84137455
_cell_angle_gamma 117.00382430
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnHgSe4
_chemical_formula_sum 'K2 Sn1 Hg1 Se4'
_cell_volume 242.20797197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.90182000 0.55937100 0.00000000 1
Se Se5 1 0.55937100 0.90182000 0.00000000 1
Se Se6 1 0.09818000 0.09818000 0.65755200 1
Se Se7 1 0.44062900 0.44062900 0.34244800 1
| 121 | 121 |
# generated using pymatgen
data_K2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23769200
_cell_length_b 8.23769200
_cell_length_c 7.13850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnHgSe4
_chemical_formula_sum 'K4 Sn2 Hg2 Se8'
_cell_volume 484.41594308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.50000000 0.00000000 1.0
K K2 1 0.00000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg6 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.17122450 0.17122450 0.26940450 1.0
Se Se9 1 0.82877550 0.82877550 0.26940450 1.0
Se Se10 1 0.32877550 0.67122450 0.23059550 1.0
Se Se11 1 0.17122450 0.82877550 0.73059550 1.0
Se Se12 1 0.67122450 0.67122450 0.76940450 1.0
Se Se13 1 0.32877550 0.32877550 0.76940450 1.0
Se Se14 1 0.82877550 0.17122450 0.73059550 1.0
Se Se15 1 0.67122450 0.32877550 0.23059550 1.0
|
8,819 | 22,131 |
mp-1190128
| -0.718113 | 0 |
Dy2Ge5Ir3
| 0.003046 |
['Dy', 'Ge', 'Ir']
|
# generated using pymatgen
data_Dy2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39524834
_cell_length_b 8.39524834
_cell_length_c 8.39524834
_cell_angle_alpha 137.88995817
_cell_angle_beta 104.51111866
_cell_angle_gamma 90.43395070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge5Ir3
_chemical_formula_sum 'Dy4 Ge10 Ir6'
_cell_volume 366.65698527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.86088900 0.63445300 0.22643600 1
Dy Dy1 1 0.13911100 0.36554700 0.77356400 1
Dy Dy2 1 0.40801600 0.13445300 0.27356400 1
Dy Dy3 1 0.59198400 0.86554700 0.72643600 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.22348300 0.97348300 0.75000000 1
Ge Ge7 1 0.77651700 0.52651700 0.75000000 1
Ge Ge8 1 0.77651700 0.02651700 0.25000000 1
Ge Ge9 1 0.22348300 0.47348300 0.25000000 1
Ge Ge10 1 0.06396700 0.90183000 0.16213600 1
Ge Ge11 1 0.93603300 0.09817000 0.83786400 1
Ge Ge12 1 0.73969400 0.40183000 0.33786400 1
Ge Ge13 1 0.26030600 0.59817000 0.66213600 1
Ir Ir14 1 0.00000000 0.75000000 0.75000000 1
Ir Ir15 1 0.00000000 0.25000000 0.25000000 1
Ir Ir16 1 0.24685900 0.85793500 0.38892400 1
Ir Ir17 1 0.75314100 0.14206500 0.61107600 1
Ir Ir18 1 0.46901000 0.35793500 0.11107600 1
Ir Ir19 1 0.53099000 0.64206500 0.88892400 1
| 72 | 72 |
# generated using pymatgen
data_Dy2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03222600
_cell_length_b 10.27814400
_cell_length_c 11.82762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge5Ir3
_chemical_formula_sum 'Dy8 Ge20 Ir12'
_cell_volume 733.31397068
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.72643600 0.13445300 1.0
Dy Dy1 1 0.50000000 0.27356400 0.86554700 1.0
Dy Dy2 1 0.00000000 0.27356400 0.13445300 1.0
Dy Dy3 1 0.00000000 0.72643600 0.86554700 1.0
Dy Dy4 1 0.00000000 0.22643600 0.63445300 1.0
Dy Dy5 1 0.00000000 0.77356400 0.36554700 1.0
Dy Dy6 1 0.50000000 0.77356400 0.63445300 1.0
Dy Dy7 1 0.50000000 0.22643600 0.36554700 1.0
Ge Ge8 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.25000000 0.50000000 0.72348300 1.0
Ge Ge11 1 0.25000000 0.50000000 0.27651700 1.0
Ge Ge12 1 0.75000000 0.50000000 0.27651700 1.0
Ge Ge13 1 0.75000000 0.50000000 0.72348300 1.0
Ge Ge14 1 0.00000000 0.16213650 0.90183050 1.0
Ge Ge15 1 0.00000000 0.83786350 0.09816950 1.0
Ge Ge16 1 0.50000000 0.83786350 0.90183050 1.0
Ge Ge17 1 0.50000000 0.16213650 0.09816950 1.0
Ge Ge18 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.75000000 0.00000000 0.22348300 1.0
Ge Ge21 1 0.75000000 0.00000000 0.77651700 1.0
Ge Ge22 1 0.25000000 0.00000000 0.77651700 1.0
Ge Ge23 1 0.25000000 0.00000000 0.22348300 1.0
Ge Ge24 1 0.50000000 0.66213650 0.40183050 1.0
Ge Ge25 1 0.50000000 0.33786350 0.59816950 1.0
Ge Ge26 1 0.00000000 0.33786350 0.40183050 1.0
Ge Ge27 1 0.00000000 0.66213650 0.59816950 1.0
Ir Ir28 1 0.75000000 0.00000000 0.00000000 1.0
Ir Ir29 1 0.25000000 0.00000000 0.00000000 1.0
Ir Ir30 1 0.00000000 0.38892400 0.85793500 1.0
Ir Ir31 1 0.00000000 0.61107600 0.14206500 1.0
Ir Ir32 1 0.50000000 0.61107600 0.85793500 1.0
Ir Ir33 1 0.50000000 0.38892400 0.14206500 1.0
Ir Ir34 1 0.25000000 0.50000000 0.50000000 1.0
Ir Ir35 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir36 1 0.50000000 0.88892400 0.35793500 1.0
Ir Ir37 1 0.50000000 0.11107600 0.64206500 1.0
Ir Ir38 1 0.00000000 0.11107600 0.35793500 1.0
Ir Ir39 1 0.00000000 0.88892400 0.64206500 1.0
|
8,820 | 44,611 |
mp-1111908
| -2.628372 | 3.7573 |
K2RbTlF6
| 0.078423 |
['F', 'K', 'Rb', 'Tl']
|
# generated using pymatgen
data_K2RbTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81524082
_cell_length_b 6.81524082
_cell_length_c 6.81524082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbTlF6
_chemical_formula_sum 'K2 Rb1 Tl1 F6'
_cell_volume 223.83532249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77279600 0.22720400 0.22720400 1
F F5 1 0.22720400 0.22720400 0.77279600 1
F F6 1 0.22720400 0.77279600 0.77279600 1
F F7 1 0.22720400 0.77279600 0.22720400 1
F F8 1 0.77279600 0.22720400 0.77279600 1
F F9 1 0.77279600 0.77279600 0.22720400 1
| 225 | 225 |
# generated using pymatgen
data_K2RbTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63820600
_cell_length_b 9.63820600
_cell_length_c 9.63820600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbTlF6
_chemical_formula_sum 'K8 Rb4 Tl4 F24'
_cell_volume 895.34128954
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22720400 0.00000000 1.0
F F17 1 0.72720400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77279600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72720400 1.0
F F20 1 0.00000000 0.50000000 0.27279600 1.0
F F21 1 0.77279600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72720400 0.50000000 1.0
F F23 1 0.72720400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27279600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22720400 1.0
F F26 1 0.00000000 0.00000000 0.77279600 1.0
F F27 1 0.77279600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22720400 0.50000000 1.0
F F29 1 0.22720400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77279600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22720400 1.0
F F32 1 0.50000000 0.50000000 0.77279600 1.0
F F33 1 0.27279600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72720400 0.00000000 1.0
F F35 1 0.22720400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27279600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72720400 1.0
F F38 1 0.50000000 0.00000000 0.27279600 1.0
F F39 1 0.27279600 0.50000000 0.00000000 1.0
|
8,821 | 17,689 |
mp-1217891
| -0.359328 | 0 |
TaTiAl6
| 0 |
['Al', 'Ta', 'Ti']
|
# generated using pymatgen
data_TaTiAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84642200
_cell_length_b 3.84642200
_cell_length_c 8.64190400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiAl6
_chemical_formula_sum 'Ta1 Ti1 Al6'
_cell_volume 127.85664303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.25079500 1
Al Al5 1 0.50000000 0.00000000 0.74920500 1
Al Al6 1 0.50000000 0.00000000 0.25079500 1
Al Al7 1 0.00000000 0.50000000 0.74920500 1
| 123 | 123 |
# generated using pymatgen
data_TaTiAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84642200
_cell_length_b 3.84642200
_cell_length_c 8.64190400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiAl6
_chemical_formula_sum 'Ta1 Ti1 Al6'
_cell_volume 127.85664303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.25079500 1.0
Al Al5 1 0.50000000 0.00000000 0.74920500 1.0
Al Al6 1 0.50000000 0.00000000 0.25079500 1.0
Al Al7 1 0.00000000 0.50000000 0.74920500 1.0
|
8,822 | 21,472 |
mp-866283
| -0.631486 | 0 |
CaHoRh2
| 0.00134 |
['Ca', 'Ho', 'Rh']
|
# generated using pymatgen
data_CaHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82509727
_cell_length_b 4.82509727
_cell_length_c 4.82509727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoRh2
_chemical_formula_sum 'Ca1 Ho1 Rh2'
_cell_volume 79.43341255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 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
| 225 | 225 |
# generated using pymatgen
data_CaHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82371800
_cell_length_b 6.82371800
_cell_length_c 6.82371800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoRh2
_chemical_formula_sum 'Ca4 Ho4 Rh8'
_cell_volume 317.73365005
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 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
|
8,823 | 17,141 |
mp-1206000
| -0.285264 | 0 |
TmMgTl
| 0 |
['Mg', 'Tl', 'Tm']
|
# generated using pymatgen
data_TmMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47580744
_cell_length_b 7.47580744
_cell_length_c 4.65670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999508
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgTl
_chemical_formula_sum 'Tm3 Mg3 Tl3'
_cell_volume 225.38535138
_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
Tm Tm0 1 0.57146500 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.57146500 0.00000000 1
Tm Tm2 1 0.42853500 0.42853500 0.00000000 1
Mg Mg3 1 0.24431600 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24431600 0.50000000 1
Mg Mg5 1 0.75568400 0.75568400 0.50000000 1
Tl Tl6 1 0.33333300 0.66666700 0.50000000 1
Tl Tl7 1 0.66666700 0.33333300 0.50000000 1
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_TmMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47580744
_cell_length_b 7.47580744
_cell_length_c 4.65670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgTl
_chemical_formula_sum 'Tm3 Mg3 Tl3'
_cell_volume 225.38533995
_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
Tm Tm0 1 0.57146500 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.57146500 0.00000000 1.0
Tm Tm2 1 0.42853500 0.42853500 0.00000000 1.0
Mg Mg3 1 0.24431600 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24431600 0.50000000 1.0
Mg Mg5 1 0.75568400 0.75568400 0.50000000 1.0
Tl Tl6 1 0.33333333 0.66666667 0.50000000 1.0
Tl Tl7 1 0.66666667 0.33333333 0.50000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
|
8,824 | 29,832 |
mp-17272
| -2.299577 | 0.9992 |
NbCuO3
| 0.017714 |
['Cu', 'Nb', 'O']
|
# generated using pymatgen
data_NbCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53729264
_cell_length_b 6.53729264
_cell_length_c 6.87182941
_cell_angle_alpha 89.45020118
_cell_angle_beta 89.45020118
_cell_angle_gamma 83.83672399
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCuO3
_chemical_formula_sum 'Nb4 Cu4 O12'
_cell_volume 291.95411207
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20138200 0.79861800 0.00000000 1
Nb Nb1 1 0.79861800 0.20138200 0.00000000 1
Nb Nb2 1 0.75080800 0.75080800 0.77770100 1
Nb Nb3 1 0.24919200 0.24919200 0.22229900 1
Cu Cu4 1 0.15253800 0.84746200 0.50000000 1
Cu Cu5 1 0.84746200 0.15253800 0.50000000 1
Cu Cu6 1 0.21553600 0.21553600 0.70381100 1
Cu Cu7 1 0.78446400 0.78446400 0.29618900 1
O O8 1 0.30624800 0.30624800 0.47404000 1
O O9 1 0.69375200 0.69375200 0.52596000 1
O O10 1 0.12920000 0.12920000 0.94334900 1
O O11 1 0.87080000 0.87080000 0.05665100 1
O O12 1 0.07042800 0.74553100 0.74124900 1
O O13 1 0.25446900 0.92957200 0.25875100 1
O O14 1 0.92957200 0.25446900 0.25875100 1
O O15 1 0.74553100 0.07042800 0.74124900 1
O O16 1 0.79349900 0.46985900 0.89296600 1
O O17 1 0.53014100 0.20650100 0.10703400 1
O O18 1 0.20650100 0.53014100 0.10703400 1
O O19 1 0.46985900 0.79349900 0.89296600 1
| 12 | 12 |
# generated using pymatgen
data_NbCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72876600
_cell_length_b 8.73475200
_cell_length_c 6.87182941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.73888924
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCuO3
_chemical_formula_sum 'Nb8 Cu8 O24'
_cell_volume 583.90822343
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.29861800 0.00000000 1.0
Nb Nb1 1 0.50000000 0.70138200 0.00000000 1.0
Nb Nb2 1 0.24919200 0.00000000 0.77770100 1.0
Nb Nb3 1 0.75080800 0.00000000 0.22229900 1.0
Nb Nb4 1 0.00000000 0.79861800 0.00000000 1.0
Nb Nb5 1 0.00000000 0.20138200 0.00000000 1.0
Nb Nb6 1 0.74919200 0.50000000 0.77770100 1.0
Nb Nb7 1 0.25080800 0.50000000 0.22229900 1.0
Cu Cu8 1 0.50000000 0.34746200 0.50000000 1.0
Cu Cu9 1 0.50000000 0.65253800 0.50000000 1.0
Cu Cu10 1 0.78446400 0.00000000 0.70381100 1.0
Cu Cu11 1 0.21553600 0.00000000 0.29618900 1.0
Cu Cu12 1 0.00000000 0.84746200 0.50000000 1.0
Cu Cu13 1 0.00000000 0.15253800 0.50000000 1.0
Cu Cu14 1 0.28446400 0.50000000 0.70381100 1.0
Cu Cu15 1 0.71553600 0.50000000 0.29618900 1.0
O O16 1 0.69375200 0.00000000 0.47404000 1.0
O O17 1 0.30624800 0.00000000 0.52596000 1.0
O O18 1 0.87080000 0.00000000 0.94334900 1.0
O O19 1 0.12920000 0.00000000 0.05665100 1.0
O O20 1 0.59202050 0.33755150 0.74124900 1.0
O O21 1 0.40797950 0.33755150 0.25875100 1.0
O O22 1 0.40797950 0.66244850 0.25875100 1.0
O O23 1 0.59202050 0.66244850 0.74124900 1.0
O O24 1 0.36832100 0.83818000 0.89296600 1.0
O O25 1 0.63167900 0.83818000 0.10703400 1.0
O O26 1 0.63167900 0.16182000 0.10703400 1.0
O O27 1 0.36832100 0.16182000 0.89296600 1.0
O O28 1 0.19375200 0.50000000 0.47404000 1.0
O O29 1 0.80624800 0.50000000 0.52596000 1.0
O O30 1 0.37080000 0.50000000 0.94334900 1.0
O O31 1 0.62920000 0.50000000 0.05665100 1.0
O O32 1 0.09202050 0.83755150 0.74124900 1.0
O O33 1 0.90797950 0.83755150 0.25875100 1.0
O O34 1 0.90797950 0.16244850 0.25875100 1.0
O O35 1 0.09202050 0.16244850 0.74124900 1.0
O O36 1 0.86832100 0.33818000 0.89296600 1.0
O O37 1 0.13167900 0.33818000 0.10703400 1.0
O O38 1 0.13167900 0.66182000 0.10703400 1.0
O O39 1 0.86832100 0.66182000 0.89296600 1.0
|
8,825 | 19,466 |
mp-867786
| -0.431906 | 0 |
ScNbOs2
| 0 |
['Sc', 'Nb', 'Os']
|
# generated using pymatgen
data_ScNbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52910096
_cell_length_b 4.52910096
_cell_length_c 4.52910096
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbOs2
_chemical_formula_sum 'Sc1 Nb1 Os2'
_cell_volume 65.69328919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
Os Os2 1 0.25000000 0.25000000 0.25000000 1
Os Os3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_ScNbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40511600
_cell_length_b 6.40511600
_cell_length_c 6.40511600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbOs2
_chemical_formula_sum 'Sc4 Nb4 Os8'
_cell_volume 262.77315711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.75000000 1.0
Os Os9 1 0.75000000 0.25000000 0.25000000 1.0
Os Os10 1 0.75000000 0.75000000 0.25000000 1.0
Os Os11 1 0.75000000 0.75000000 0.75000000 1.0
Os Os12 1 0.25000000 0.25000000 0.25000000 1.0
Os Os13 1 0.25000000 0.25000000 0.75000000 1.0
Os Os14 1 0.25000000 0.75000000 0.75000000 1.0
Os Os15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,826 | 38,189 |
mp-1219032
| -1.044111 | 0 |
SmMo6(SeS)4
| 0.045945 |
['Mo', 'S', 'Se', 'Sm']
|
# generated using pymatgen
data_SmMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62955700
_cell_length_b 6.68298255
_cell_length_c 6.69670640
_cell_angle_alpha 87.61857380
_cell_angle_beta 88.45085800
_cell_angle_gamma 88.69043009
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMo6(SeS)4
_chemical_formula_sum 'Sm1 Mo6 Se4 S4'
_cell_volume 296.26426672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00088100 0.01914600 0.98338400 1
Mo Mo1 1 0.56588200 0.23031500 0.42862000 1
Mo Mo2 1 0.42385200 0.56004500 0.23357100 1
Mo Mo3 1 0.22637400 0.41864500 0.56526500 1
Mo Mo4 1 0.43571500 0.76739600 0.57489300 1
Mo Mo5 1 0.57800700 0.43316600 0.77237900 1
Mo Mo6 1 0.77563000 0.57470500 0.43713000 1
Se Se7 1 0.63296700 0.88137000 0.23621100 1
Se Se8 1 0.23458300 0.62655600 0.88093400 1
Se Se9 1 0.23678000 0.23369000 0.24538800 1
Se Se10 1 0.76410700 0.76013400 0.75768900 1
S S11 1 0.13101300 0.74030300 0.37262600 1
S S12 1 0.37488900 0.12558500 0.74690400 1
S S13 1 0.74705000 0.37510200 0.13291200 1
S S14 1 0.87227100 0.25384200 0.63209400 1
| 1 | 1 |
# generated using pymatgen
data_SmMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62955700
_cell_length_b 6.68298255
_cell_length_c 6.69670640
_cell_angle_alpha 87.61857380
_cell_angle_beta 88.45085800
_cell_angle_gamma 88.69043009
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMo6(SeS)4
_chemical_formula_sum 'Sm1 Mo6 Se4 S4'
_cell_volume 296.26426646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00088100 0.01914600 0.98338400 1.0
Mo Mo1 1 0.56588200 0.23031500 0.42862000 1.0
Mo Mo2 1 0.42385200 0.56004500 0.23357100 1.0
Mo Mo3 1 0.22637400 0.41864500 0.56526500 1.0
Mo Mo4 1 0.43571500 0.76739600 0.57489300 1.0
Mo Mo5 1 0.57800700 0.43316600 0.77237900 1.0
Mo Mo6 1 0.77563000 0.57470500 0.43713000 1.0
Se Se7 1 0.63296700 0.88137000 0.23621100 1.0
Se Se8 1 0.23458300 0.62655600 0.88093400 1.0
Se Se9 1 0.23678000 0.23369000 0.24538800 1.0
Se Se10 1 0.76410700 0.76013400 0.75768900 1.0
S S11 1 0.13101300 0.74030300 0.37262600 1.0
S S12 1 0.37488900 0.12558500 0.74690400 1.0
S S13 1 0.74705000 0.37510200 0.13291200 1.0
S S14 1 0.87227100 0.25384200 0.63209400 1.0
|
8,827 | 194 |
mp-866154
| -0.811607 | 0 |
TiBeIr2
| 0 |
['Ti', 'Be', 'Ir']
|
# generated using pymatgen
data_TiBeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21245571
_cell_length_b 4.21245571
_cell_length_c 4.21245571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeIr2
_chemical_formula_sum 'Ti1 Be1 Ir2'
_cell_volume 52.85560475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_TiBeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95731200
_cell_length_b 5.95731200
_cell_length_c 5.95731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeIr2
_chemical_formula_sum 'Ti4 Be4 Ir8'
_cell_volume 211.42241856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be4 1 0.00000000 0.50000000 0.00000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Be Be6 1 0.50000000 0.50000000 0.50000000 1.0
Be Be7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,828 | 5,306 |
mp-23612
| -2.738651 | 5.5022 |
K3B6BrO10
| 0 |
['B', 'Br', 'K', 'O']
|
# generated using pymatgen
data_K3B6BrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62621122
_cell_length_b 6.62621122
_cell_length_c 6.62621159
_cell_angle_alpha 100.86405373
_cell_angle_beta 100.86405373
_cell_angle_gamma 100.86406361
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3B6BrO10
_chemical_formula_sum 'K3 B6 Br1 O10'
_cell_volume 272.92661677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92996100 0.92996100 0.47183200 1
K K1 1 0.92996100 0.47183200 0.92996100 1
K K2 1 0.47183200 0.92996100 0.92996100 1
B B3 1 0.35882200 0.35882200 0.62117800 1
B B4 1 0.35882200 0.62117800 0.35882200 1
B B5 1 0.62117800 0.35882200 0.35882200 1
B B6 1 0.47831800 0.03120900 0.47831800 1
B B7 1 0.47831800 0.47831800 0.03120900 1
B B8 1 0.03120900 0.47831800 0.47831800 1
Br Br9 1 0.99464800 0.99464800 0.99464800 1
O O10 1 0.82582600 0.48676000 0.48676000 1
O O11 1 0.44321500 0.44321500 0.44321500 1
O O12 1 0.48676000 0.82582600 0.48676000 1
O O13 1 0.48676000 0.48676000 0.82582600 1
O O14 1 0.13511300 0.36626100 0.60001200 1
O O15 1 0.60001200 0.13511300 0.36626100 1
O O16 1 0.36626100 0.60001200 0.13511300 1
O O17 1 0.36626100 0.13511300 0.60001200 1
O O18 1 0.60001200 0.36626100 0.13511300 1
O O19 1 0.13511300 0.60001200 0.36626100 1
| 160 | 160 |
# generated using pymatgen
data_K3B6BrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21588779
_cell_length_b 10.21588779
_cell_length_c 9.05908415
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3B6BrO10
_chemical_formula_sum 'K9 B18 Br3 O30'
_cell_volume 818.77986346
_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
K K0 1 0.15270967 0.30541933 0.77725133 1.0
K K1 1 0.15270967 0.84729033 0.77725133 1.0
K K2 1 0.69458067 0.84729033 0.77725133 1.0
K K3 1 0.81937633 0.63875267 0.11058467 1.0
K K4 1 0.81937633 0.18062367 0.11058467 1.0
K K5 1 0.36124733 0.18062367 0.11058467 1.0
K K6 1 0.48604300 0.97208600 0.44391800 1.0
K K7 1 0.48604300 0.51395700 0.44391800 1.0
K K8 1 0.02791400 0.51395700 0.44391800 1.0
B B9 1 0.91254800 0.82509600 0.44627400 1.0
B B10 1 0.91254800 0.08745200 0.44627400 1.0
B B11 1 0.17490400 0.08745200 0.44627400 1.0
B B12 1 0.14903633 0.85096367 0.32928167 1.0
B B13 1 0.14903633 0.29807267 0.32928167 1.0
B B14 1 0.70192733 0.85096367 0.32928167 1.0
B B15 1 0.57921467 0.15842933 0.77960733 1.0
B B16 1 0.57921467 0.42078533 0.77960733 1.0
B B17 1 0.84157067 0.42078533 0.77960733 1.0
B B18 1 0.81570300 0.18429700 0.66261500 1.0
B B19 1 0.81570300 0.63140600 0.66261500 1.0
B B20 1 0.36859400 0.18429700 0.66261500 1.0
B B21 1 0.24588133 0.49176267 0.11294067 1.0
B B22 1 0.24588133 0.75411867 0.11294067 1.0
B B23 1 0.50823733 0.75411867 0.11294067 1.0
B B24 1 0.48236967 0.51763033 0.99594833 1.0
B B25 1 0.48236967 0.96473933 0.99594833 1.0
B B26 1 0.03526067 0.51763033 0.99594833 1.0
Br Br27 1 0.00000000 0.00000000 0.99464800 1.0
Br Br28 1 0.66666667 0.33333333 0.32798133 1.0
Br Br29 1 0.33333333 0.66666667 0.66131467 1.0
O O30 1 0.22604400 0.11302200 0.59978200 1.0
O O31 1 0.00000000 0.00000000 0.44321500 1.0
O O32 1 0.88697800 0.11302200 0.59978200 1.0
O O33 1 0.88697800 0.77395600 0.59978200 1.0
O O34 1 0.76798433 0.76711667 0.36712867 1.0
O O35 1 0.23288333 0.00086767 0.36712867 1.0
O O36 1 0.99913233 0.23201567 0.36712867 1.0
O O37 1 0.99913233 0.76711667 0.36712867 1.0
O O38 1 0.23288333 0.23201567 0.36712867 1.0
O O39 1 0.76798433 0.00086767 0.36712867 1.0
O O40 1 0.89271067 0.44635533 0.93311533 1.0
O O41 1 0.66666667 0.33333333 0.77654833 1.0
O O42 1 0.55364467 0.44635533 0.93311533 1.0
O O43 1 0.55364467 0.10728933 0.93311533 1.0
O O44 1 0.43465100 0.10045000 0.70046200 1.0
O O45 1 0.89955000 0.33420100 0.70046200 1.0
O O46 1 0.66579900 0.56534900 0.70046200 1.0
O O47 1 0.66579900 0.10045000 0.70046200 1.0
O O48 1 0.89955000 0.56534900 0.70046200 1.0
O O49 1 0.43465100 0.33420100 0.70046200 1.0
O O50 1 0.55937733 0.77968867 0.26644867 1.0
O O51 1 0.33333333 0.66666667 0.10988167 1.0
O O52 1 0.22031133 0.77968867 0.26644867 1.0
O O53 1 0.22031133 0.44062267 0.26644867 1.0
O O54 1 0.10131767 0.43378333 0.03379533 1.0
O O55 1 0.56621667 0.66753433 0.03379533 1.0
O O56 1 0.33246567 0.89868233 0.03379533 1.0
O O57 1 0.33246567 0.43378333 0.03379533 1.0
O O58 1 0.56621667 0.89868233 0.03379533 1.0
O O59 1 0.10131767 0.66753433 0.03379533 1.0
|
8,829 | 14,737 |
mp-15002
| -2.546362 | 0 |
Sr2CaIrO6
| 0 |
['Ca', 'Ir', 'O', 'Sr']
|
# generated using pymatgen
data_Sr2CaIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93881700
_cell_length_b 5.80122600
_cell_length_c 10.06673054
_cell_angle_alpha 55.16274094
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaIrO6
_chemical_formula_sum 'Sr4 Ca2 Ir2 O12'
_cell_volume 284.66483948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04669300 0.23976600 0.74942500 1
Sr Sr1 1 0.54669300 0.76023400 0.75057500 1
Sr Sr2 1 0.45330700 0.23976600 0.24942500 1
Sr Sr3 1 0.95330700 0.76023400 0.25057500 1
Ca Ca4 1 0.50000000 0.50000000 0.50000000 1
Ca Ca5 1 0.00000000 0.50000000 0.00000000 1
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.02680500 0.31124200 0.27147800 1
O O9 1 0.52680500 0.68875800 0.22852200 1
O O10 1 0.97319500 0.68875800 0.72852200 1
O O11 1 0.47319500 0.31124200 0.77147800 1
O O12 1 0.72998800 0.86304100 0.45248600 1
O O13 1 0.22998800 0.13695900 0.04751400 1
O O14 1 0.27001200 0.13695900 0.54751400 1
O O15 1 0.77001200 0.86304100 0.95248600 1
O O16 1 0.31124400 0.76937900 0.95944900 1
O O17 1 0.81124400 0.23062100 0.54055100 1
O O18 1 0.68875600 0.23062100 0.04055100 1
O O19 1 0.18875600 0.76937900 0.45944900 1
| 14 | 14 |
# generated using pymatgen
data_Sr2CaIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80122600
_cell_length_b 5.93881700
_cell_length_c 10.06673054
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.83725906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaIrO6
_chemical_formula_sum 'Sr4 Ca2 Ir2 O12'
_cell_volume 284.66483935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76023400 0.95330700 0.74942500 1.0
Sr Sr1 1 0.23976600 0.45330700 0.75057500 1.0
Sr Sr2 1 0.76023400 0.54669300 0.24942500 1.0
Sr Sr3 1 0.23976600 0.04669300 0.25057500 1.0
Ca Ca4 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca5 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.68875800 0.97319500 0.27147800 1.0
O O9 1 0.31124200 0.47319500 0.22852200 1.0
O O10 1 0.31124200 0.02680500 0.72852200 1.0
O O11 1 0.68875800 0.52680500 0.77147800 1.0
O O12 1 0.13695900 0.27001200 0.45248600 1.0
O O13 1 0.86304100 0.77001200 0.04751400 1.0
O O14 1 0.86304100 0.72998800 0.54751400 1.0
O O15 1 0.13695900 0.22998800 0.95248600 1.0
O O16 1 0.23062100 0.68875600 0.95944900 1.0
O O17 1 0.76937900 0.18875600 0.54055100 1.0
O O18 1 0.76937900 0.31124400 0.04055100 1.0
O O19 1 0.23062100 0.81124400 0.45944900 1.0
|
8,830 | 12,953 |
mp-865875
| -0.157022 | 0 |
Li3Ag
| 0 |
['Li', 'Ag']
|
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56500501
_cell_length_b 4.56500501
_cell_length_c 4.56500572
_cell_angle_alpha 59.99999488
_cell_angle_beta 60.00000512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li3 Ag1'
_cell_volume 67.26805111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45589233
_cell_length_b 6.45589233
_cell_length_c 6.45589233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li12 Ag4'
_cell_volume 269.07220427
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.25000000 0.75000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.00000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.75000000 0.25000000 0.25000000 1.0
Li Li11 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
|
8,831 | 14,165 |
mp-1206772
| -0.883272 | 0 |
ThBRh3
| 0 |
['B', 'Rh', 'Th']
|
# generated using pymatgen
data_ThBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28587900
_cell_length_b 4.28587900
_cell_length_c 4.28587900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBRh3
_chemical_formula_sum 'Th1 B1 Rh3'
_cell_volume 78.72627761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
B B1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.50000000 0.00000000 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1
Rh Rh4 1 0.00000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_ThBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28587900
_cell_length_b 4.28587900
_cell_length_c 4.28587900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBRh3
_chemical_formula_sum 'Th1 B1 Rh3'
_cell_volume 78.72627761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1.0
B B1 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.00000000 0.00000000 0.50000000 1.0
|
8,832 | 37,719 |
mp-1220780
| -3.122744 | 1.3258 |
NaLaNb4O12
| 0.045259 |
['La', 'Na', 'Nb', 'O']
|
# generated using pymatgen
data_NaLaNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96755649
_cell_length_b 8.96755649
_cell_length_c 8.96755649
_cell_angle_alpha 143.39226205
_cell_angle_beta 143.39226205
_cell_angle_gamma 52.73704948
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaNb4O12
_chemical_formula_sum 'Na1 La1 Nb4 O12'
_cell_volume 254.90874624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.62915000 0.12915000 0.50000000 1
Nb Nb3 1 0.12915000 0.62915000 0.50000000 1
Nb Nb4 1 0.87085000 0.37085000 0.50000000 1
Nb Nb5 1 0.37085000 0.87085000 0.50000000 1
O O6 1 0.35727500 0.87070800 0.00000000 1
O O7 1 0.87070800 0.35727500 0.00000000 1
O O8 1 0.64272500 0.12929200 0.00000000 1
O O9 1 0.12929200 0.64272500 0.00000000 1
O O10 1 0.87070800 0.87070800 0.51343200 1
O O11 1 0.35727500 0.35727500 0.48656800 1
O O12 1 0.12929200 0.12929200 0.48656800 1
O O13 1 0.64272500 0.64272500 0.51343200 1
O O14 1 0.75000000 0.25000000 0.50000000 1
O O15 1 0.25000000 0.75000000 0.50000000 1
O O16 1 0.50000000 0.00000000 0.50000000 1
O O17 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_NaLaNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63264000
_cell_length_b 5.63264000
_cell_length_c 16.06907001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaNb4O12
_chemical_formula_sum 'Na2 La2 Nb8 O24'
_cell_volume 509.81749303
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb4 1 0.50000000 0.00000000 0.87085000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.87085000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.62915000 1.0
Nb Nb7 1 0.00000000 0.50000000 0.62915000 1.0
Nb Nb8 1 0.00000000 0.50000000 0.37085000 1.0
Nb Nb9 1 0.50000000 0.00000000 0.37085000 1.0
Nb Nb10 1 0.00000000 0.50000000 0.12915000 1.0
Nb Nb11 1 0.50000000 0.00000000 0.12915000 1.0
O O12 1 0.24328350 0.75671650 0.88600850 1.0
O O13 1 0.75671650 0.24328350 0.88600850 1.0
O O14 1 0.25671650 0.74328350 0.61399150 1.0
O O15 1 0.74328350 0.25671650 0.61399150 1.0
O O16 1 0.75671650 0.75671650 0.88600850 1.0
O O17 1 0.24328350 0.24328350 0.88600850 1.0
O O18 1 0.74328350 0.74328350 0.61399150 1.0
O O19 1 0.25671650 0.25671650 0.61399150 1.0
O O20 1 0.50000000 0.00000000 0.75000000 1.0
O O21 1 0.00000000 0.50000000 0.75000000 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.74328350 0.25671650 0.38600850 1.0
O O25 1 0.25671650 0.74328350 0.38600850 1.0
O O26 1 0.75671650 0.24328350 0.11399150 1.0
O O27 1 0.24328350 0.75671650 0.11399150 1.0
O O28 1 0.25671650 0.25671650 0.38600850 1.0
O O29 1 0.74328350 0.74328350 0.38600850 1.0
O O30 1 0.24328350 0.24328350 0.11399150 1.0
O O31 1 0.75671650 0.75671650 0.11399150 1.0
O O32 1 0.00000000 0.50000000 0.25000000 1.0
O O33 1 0.50000000 0.00000000 0.25000000 1.0
O O34 1 0.00000000 0.50000000 0.50000000 1.0
O O35 1 0.50000000 0.00000000 0.50000000 1.0
|
8,833 | 30,391 |
mp-675589
| -0.54458 | 0 |
Li2CuP
| 0.019706 |
['Cu', 'Li', 'P']
|
# generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01649997
_cell_length_b 4.01649997
_cell_length_c 7.38675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuP
_chemical_formula_sum 'Li4 Cu2 P2'
_cell_volume 103.20003981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.40549800 1
Li Li1 1 0.33333300 0.66666700 0.09046800 1
Li Li2 1 0.66666700 0.33333300 0.90953200 1
Li Li3 1 0.66666700 0.33333300 0.59450200 1
Cu Cu4 1 0.00000000 0.00000000 0.75538700 1
Cu Cu5 1 0.00000000 0.00000000 0.24461300 1
P P6 1 0.33333300 0.66666700 0.74842700 1
P P7 1 0.66666700 0.33333300 0.25157300 1
| 164 | 164 |
# generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01649997
_cell_length_b 4.01649997
_cell_length_c 7.38675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuP
_chemical_formula_sum 'Li4 Cu2 P2'
_cell_volume 103.20003929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.40549800 1.0
Li Li1 1 0.33333333 0.66666667 0.09046800 1.0
Li Li2 1 0.66666667 0.33333333 0.90953200 1.0
Li Li3 1 0.66666667 0.33333333 0.59450200 1.0
Cu Cu4 1 0.00000000 0.00000000 0.75538700 1.0
Cu Cu5 1 0.00000000 0.00000000 0.24461300 1.0
P P6 1 0.33333333 0.66666667 0.74842700 1.0
P P7 1 0.66666667 0.33333333 0.25157300 1.0
|
8,834 | 17,115 |
mp-1188091
| -0.746554 | 0 |
Ce2Ge5Ir3
| 0 |
['Ce', 'Ge', 'Ir']
|
# generated using pymatgen
data_Ce2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43364764
_cell_length_b 8.43364764
_cell_length_c 8.43364764
_cell_angle_alpha 137.63041672
_cell_angle_beta 104.99151161
_cell_angle_gamma 90.14386156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge5Ir3
_chemical_formula_sum 'Ce4 Ge10 Ir6'
_cell_volume 372.81647769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86209400 0.63501000 0.22708400 1
Ce Ce1 1 0.13790600 0.36499000 0.77291600 1
Ce Ce2 1 0.40792500 0.13501000 0.27291600 1
Ce Ce3 1 0.59207500 0.86499000 0.72708400 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.22238500 0.97238500 0.75000000 1
Ge Ge7 1 0.77761500 0.52761500 0.75000000 1
Ge Ge8 1 0.77761500 0.02761500 0.25000000 1
Ge Ge9 1 0.22238500 0.47238500 0.25000000 1
Ge Ge10 1 0.06228800 0.90134500 0.16094300 1
Ge Ge11 1 0.93771200 0.09865500 0.83905700 1
Ge Ge12 1 0.74040200 0.40134500 0.33905700 1
Ge Ge13 1 0.25959800 0.59865500 0.66094300 1
Ir Ir14 1 0.00000000 0.75000000 0.75000000 1
Ir Ir15 1 0.00000000 0.25000000 0.25000000 1
Ir Ir16 1 0.24863600 0.85825300 0.39038300 1
Ir Ir17 1 0.75136400 0.14174700 0.60961700 1
Ir Ir18 1 0.46786900 0.35825300 0.10961700 1
Ir Ir19 1 0.53213100 0.64174700 0.89038300 1
| 72 | 72 |
# generated using pymatgen
data_Ce2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09545400
_cell_length_b 10.26915000
_cell_length_c 11.91199600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge5Ir3
_chemical_formula_sum 'Ce8 Ge20 Ir12'
_cell_volume 745.63295604
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.72708400 0.13501000 1.0
Ce Ce1 1 0.50000000 0.27291600 0.86499000 1.0
Ce Ce2 1 0.00000000 0.27291600 0.13501000 1.0
Ce Ce3 1 0.00000000 0.72708400 0.86499000 1.0
Ce Ce4 1 0.00000000 0.22708400 0.63501000 1.0
Ce Ce5 1 0.00000000 0.77291600 0.36499000 1.0
Ce Ce6 1 0.50000000 0.77291600 0.63501000 1.0
Ce Ce7 1 0.50000000 0.22708400 0.36499000 1.0
Ge Ge8 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.25000000 0.50000000 0.72238500 1.0
Ge Ge11 1 0.25000000 0.50000000 0.27761500 1.0
Ge Ge12 1 0.75000000 0.50000000 0.27761500 1.0
Ge Ge13 1 0.75000000 0.50000000 0.72238500 1.0
Ge Ge14 1 0.00000000 0.16094300 0.90134500 1.0
Ge Ge15 1 0.00000000 0.83905700 0.09865500 1.0
Ge Ge16 1 0.50000000 0.83905700 0.90134500 1.0
Ge Ge17 1 0.50000000 0.16094300 0.09865500 1.0
Ge Ge18 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.75000000 0.00000000 0.22238500 1.0
Ge Ge21 1 0.75000000 0.00000000 0.77761500 1.0
Ge Ge22 1 0.25000000 0.00000000 0.77761500 1.0
Ge Ge23 1 0.25000000 0.00000000 0.22238500 1.0
Ge Ge24 1 0.50000000 0.66094300 0.40134500 1.0
Ge Ge25 1 0.50000000 0.33905700 0.59865500 1.0
Ge Ge26 1 0.00000000 0.33905700 0.40134500 1.0
Ge Ge27 1 0.00000000 0.66094300 0.59865500 1.0
Ir Ir28 1 0.75000000 0.00000000 0.00000000 1.0
Ir Ir29 1 0.25000000 0.00000000 0.00000000 1.0
Ir Ir30 1 0.00000000 0.39038300 0.85825300 1.0
Ir Ir31 1 0.00000000 0.60961700 0.14174700 1.0
Ir Ir32 1 0.50000000 0.60961700 0.85825300 1.0
Ir Ir33 1 0.50000000 0.39038300 0.14174700 1.0
Ir Ir34 1 0.25000000 0.50000000 0.50000000 1.0
Ir Ir35 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir36 1 0.50000000 0.89038300 0.35825300 1.0
Ir Ir37 1 0.50000000 0.10961700 0.64174700 1.0
Ir Ir38 1 0.00000000 0.10961700 0.35825300 1.0
Ir Ir39 1 0.00000000 0.89038300 0.64174700 1.0
|
8,835 | 31,511 |
mp-10347
| -3.3212 | 2.2299 |
CsCa2Ta3O10
| 0.023553 |
['Ca', 'Cs', 'O', 'Ta']
|
# generated using pymatgen
data_CsCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95063400
_cell_length_b 3.95063400
_cell_length_c 15.51355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCa2Ta3O10
_chemical_formula_sum 'Cs1 Ca2 Ta3 O10'
_cell_volume 242.12790249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.50000000 0.85189300 1
Ca Ca2 1 0.50000000 0.50000000 0.14810700 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Ta Ta4 1 0.00000000 0.00000000 0.27543800 1
Ta Ta5 1 0.00000000 0.00000000 0.72456200 1
O O6 1 0.00000000 0.00000000 0.60863500 1
O O7 1 0.00000000 0.00000000 0.39136500 1
O O8 1 0.50000000 0.00000000 0.75124800 1
O O9 1 0.00000000 0.50000000 0.75124800 1
O O10 1 0.50000000 0.00000000 0.24875200 1
O O11 1 0.00000000 0.50000000 0.24875200 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.00000000 0.00000000 0.12695800 1
O O15 1 0.00000000 0.00000000 0.87304200 1
| 123 | 123 |
# generated using pymatgen
data_CsCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95063400
_cell_length_b 3.95063400
_cell_length_c 15.51355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCa2Ta3O10
_chemical_formula_sum 'Cs1 Ca2 Ta3 O10'
_cell_volume 242.12790249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.85189300 1.0
Ca Ca2 1 0.50000000 0.50000000 0.14810700 1.0
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.27543800 1.0
Ta Ta5 1 0.00000000 0.00000000 0.72456200 1.0
O O6 1 0.00000000 0.00000000 0.60863500 1.0
O O7 1 0.00000000 0.00000000 0.39136500 1.0
O O8 1 0.50000000 0.00000000 0.75124800 1.0
O O9 1 0.00000000 0.50000000 0.75124800 1.0
O O10 1 0.50000000 0.00000000 0.24875200 1.0
O O11 1 0.00000000 0.50000000 0.24875200 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
O O13 1 0.50000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.12695800 1.0
O O15 1 0.00000000 0.00000000 0.87304200 1.0
|
8,836 | 42,724 |
mp-1222512
| -3.12768 | 3.1482 |
Li4Zr3O8
| 0.067206 |
['Li', 'O', 'Zr']
|
# generated using pymatgen
data_Li4Zr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46520982
_cell_length_b 5.46520982
_cell_length_c 6.21606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.56416470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Zr3O8
_chemical_formula_sum 'Li4 Zr3 O8'
_cell_volume 172.66920214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.75543400 1
Li Li1 1 0.00000000 0.50000000 0.24456600 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.00000000 0.50000000 0.72270600 1
Zr Zr6 1 0.50000000 0.00000000 0.27729400 1
O O7 1 0.73631800 0.78089500 0.23225100 1
O O8 1 0.21910500 0.26368200 0.76774900 1
O O9 1 0.76731900 0.23268100 0.50000000 1
O O10 1 0.24100900 0.75899100 0.00000000 1
O O11 1 0.75899100 0.24100900 0.00000000 1
O O12 1 0.23268100 0.76731900 0.50000000 1
O O13 1 0.78089500 0.73631800 0.76774900 1
O O14 1 0.26368200 0.21910500 0.23225100 1
| 21 | 21 |
# generated using pymatgen
data_Li4Zr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14663400
_cell_length_b 9.03841601
_cell_length_c 6.21606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Zr3O8
_chemical_formula_sum 'Li8 Zr6 O16'
_cell_volume 345.33840481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.75543400 1.0
Li Li1 1 0.25000000 0.25000000 0.24456600 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.75000000 0.25000000 0.75543400 1.0
Li Li5 1 0.75000000 0.75000000 0.24456600 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.25000000 0.25000000 0.72270600 1.0
Zr Zr10 1 0.25000000 0.75000000 0.27729400 1.0
Zr Zr11 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr12 1 0.75000000 0.75000000 0.72270600 1.0
Zr Zr13 1 0.75000000 0.25000000 0.27729400 1.0
O O14 1 0.75860650 0.02228850 0.23225100 1.0
O O15 1 0.24139350 0.02228850 0.76774900 1.0
O O16 1 0.50000000 0.73268100 0.50000000 1.0
O O17 1 0.50000000 0.25899100 0.00000000 1.0
O O18 1 0.50000000 0.74100900 0.00000000 1.0
O O19 1 0.50000000 0.26731900 0.50000000 1.0
O O20 1 0.75860650 0.97771150 0.76774900 1.0
O O21 1 0.24139350 0.97771150 0.23225100 1.0
O O22 1 0.25860650 0.52228850 0.23225100 1.0
O O23 1 0.74139350 0.52228850 0.76774900 1.0
O O24 1 0.00000000 0.23268100 0.50000000 1.0
O O25 1 0.00000000 0.75899100 0.00000000 1.0
O O26 1 0.00000000 0.24100900 0.00000000 1.0
O O27 1 0.00000000 0.76731900 0.50000000 1.0
O O28 1 0.25860650 0.47771150 0.76774900 1.0
O O29 1 0.74139350 0.47771150 0.23225100 1.0
|
8,837 | 12,610 |
mp-1188255
| -0.700476 | 0 |
LiLaGe2
| 0 |
['Ge', 'La', 'Li']
|
# generated using pymatgen
data_LiLaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06450000
_cell_length_b 7.95940800
_cell_length_c 10.90870200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaGe2
_chemical_formula_sum 'Li4 La4 Ge8'
_cell_volume 352.90756912
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.99475500 0.38821700 1
Li Li1 1 0.25000000 0.49475500 0.11178300 1
Li Li2 1 0.75000000 0.00524500 0.61178300 1
Li Li3 1 0.75000000 0.50524500 0.88821700 1
La La4 1 0.25000000 0.13690400 0.86394300 1
La La5 1 0.25000000 0.63690400 0.63605700 1
La La6 1 0.75000000 0.86309600 0.13605700 1
La La7 1 0.75000000 0.36309600 0.36394300 1
Ge Ge8 1 0.25000000 0.22022400 0.56617100 1
Ge Ge9 1 0.25000000 0.72022400 0.93382900 1
Ge Ge10 1 0.75000000 0.77977600 0.43382900 1
Ge Ge11 1 0.75000000 0.27977600 0.06617100 1
Ge Ge12 1 0.25000000 0.66068400 0.31950700 1
Ge Ge13 1 0.25000000 0.16068400 0.18049300 1
Ge Ge14 1 0.75000000 0.33931600 0.68049300 1
Ge Ge15 1 0.75000000 0.83931600 0.81950700 1
| 62 | 62 |
# generated using pymatgen
data_LiLaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06450000
_cell_length_b 7.95940800
_cell_length_c 10.90870200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaGe2
_chemical_formula_sum 'Li4 La4 Ge8'
_cell_volume 352.90756912
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.49475500 0.88821700 1.0
Li Li1 1 0.25000000 0.99475500 0.61178300 1.0
Li Li2 1 0.75000000 0.50524500 0.11178300 1.0
Li Li3 1 0.75000000 0.00524500 0.38821700 1.0
La La4 1 0.25000000 0.63690400 0.36394300 1.0
La La5 1 0.25000000 0.13690400 0.13605700 1.0
La La6 1 0.75000000 0.36309600 0.63605700 1.0
La La7 1 0.75000000 0.86309600 0.86394300 1.0
Ge Ge8 1 0.25000000 0.72022400 0.06617100 1.0
Ge Ge9 1 0.25000000 0.22022400 0.43382900 1.0
Ge Ge10 1 0.75000000 0.27977600 0.93382900 1.0
Ge Ge11 1 0.75000000 0.77977600 0.56617100 1.0
Ge Ge12 1 0.25000000 0.16068400 0.81950700 1.0
Ge Ge13 1 0.25000000 0.66068400 0.68049300 1.0
Ge Ge14 1 0.75000000 0.83931600 0.18049300 1.0
Ge Ge15 1 0.75000000 0.33931600 0.31950700 1.0
|
8,838 | 5,660 |
mp-1207404
| -0.732236 | 0 |
Zr5CoSb3
| 0 |
['Co', 'Sb', 'Zr']
|
# generated using pymatgen
data_Zr5CoSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79011400
_cell_length_b 8.64871087
_cell_length_c 8.64871087
_cell_angle_alpha 119.99999137
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5CoSb3
_chemical_formula_sum 'Zr10 Co2 Sb6'
_cell_volume 375.07709320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.74987000 0.74987000 1
Zr Zr1 1 0.25000000 0.25013000 0.25013000 1
Zr Zr2 1 0.75000000 0.00000000 0.25013000 1
Zr Zr3 1 0.25000000 0.00000000 0.74987000 1
Zr Zr4 1 0.75000000 0.25013000 0.00000000 1
Zr Zr5 1 0.25000000 0.74987000 0.00000000 1
Zr Zr6 1 0.00000000 0.66666700 0.33333300 1
Zr Zr7 1 0.00000000 0.33333300 0.66666700 1
Zr Zr8 1 0.50000000 0.33333300 0.66666700 1
Zr Zr9 1 0.50000000 0.66666700 0.33333300 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Co Co11 1 0.50000000 0.00000000 0.00000000 1
Sb Sb12 1 0.75000000 0.39017700 0.39017700 1
Sb Sb13 1 0.25000000 0.60982300 0.60982300 1
Sb Sb14 1 0.75000000 0.00000000 0.60982300 1
Sb Sb15 1 0.25000000 0.00000000 0.39017700 1
Sb Sb16 1 0.75000000 0.60982300 0.00000000 1
Sb Sb17 1 0.25000000 0.39017700 0.00000000 1
| 193 | 193 |
# generated using pymatgen
data_Zr5CoSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64871087
_cell_length_b 8.64871087
_cell_length_c 5.79011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5CoSb3
_chemical_formula_sum 'Zr10 Co2 Sb6'
_cell_volume 375.07706038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74987000 0.74987000 0.75000000 1.0
Zr Zr1 1 0.25013000 0.25013000 0.25000000 1.0
Zr Zr2 1 0.00000000 0.25013000 0.75000000 1.0
Zr Zr3 1 0.00000000 0.74987000 0.25000000 1.0
Zr Zr4 1 0.25013000 0.00000000 0.75000000 1.0
Zr Zr5 1 0.74987000 0.00000000 0.25000000 1.0
Zr Zr6 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr7 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr8 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr9 1 0.66666667 0.33333333 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.39017700 0.39017700 0.75000000 1.0
Sb Sb13 1 0.60982300 0.60982300 0.25000000 1.0
Sb Sb14 1 0.00000000 0.60982300 0.75000000 1.0
Sb Sb15 1 0.00000000 0.39017700 0.25000000 1.0
Sb Sb16 1 0.60982300 0.00000000 0.75000000 1.0
Sb Sb17 1 0.39017700 0.00000000 0.25000000 1.0
|
8,839 | 44,283 |
mp-1516403
| -2.843783 | 2.8736 |
NaSrSmWO6
| 0.075527 |
['Na', 'O', 'Sm', 'Sr', 'W']
|
# generated using pymatgen
data_NaSrSmWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98013288
_cell_length_b 5.98013288
_cell_length_c 5.98013288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrSmWO6
_chemical_formula_sum 'Na1 Sr1 Sm1 W1 O6'
_cell_volume 151.22287981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73027465 0.26972535 0.26972535 1
O O5 1 0.26972535 0.73027465 0.73027465 1
O O6 1 0.73027465 0.26972535 0.73027465 1
O O7 1 0.26972535 0.73027465 0.26972535 1
O O8 1 0.73027465 0.73027465 0.26972535 1
O O9 1 0.26972535 0.26972535 0.73027465 1
| 216 | 216 |
# generated using pymatgen
data_NaSrSmWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45718502
_cell_length_b 8.45718502
_cell_length_c 8.45718502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrSmWO6
_chemical_formula_sum 'Na4 Sr4 Sm4 W4 O24'
_cell_volume 604.89152002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.25000000 0.75000000 0.75000000 1.0
Na Na3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26972535 1.0
O O17 1 0.00000000 0.00000000 0.73027465 1.0
O O18 1 0.00000000 0.76972535 0.50000000 1.0
O O19 1 0.00000000 0.23027465 0.50000000 1.0
O O20 1 0.73027465 0.00000000 0.00000000 1.0
O O21 1 0.76972535 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76972535 1.0
O O23 1 0.00000000 0.50000000 0.23027465 1.0
O O24 1 0.00000000 0.26972535 0.00000000 1.0
O O25 1 0.00000000 0.73027465 0.00000000 1.0
O O26 1 0.73027465 0.50000000 0.50000000 1.0
O O27 1 0.76972535 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76972535 1.0
O O29 1 0.50000000 0.00000000 0.23027465 1.0
O O30 1 0.50000000 0.76972535 0.00000000 1.0
O O31 1 0.50000000 0.23027465 0.00000000 1.0
O O32 1 0.23027465 0.00000000 0.50000000 1.0
O O33 1 0.26972535 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26972535 1.0
O O35 1 0.50000000 0.50000000 0.73027465 1.0
O O36 1 0.50000000 0.26972535 0.50000000 1.0
O O37 1 0.50000000 0.73027465 0.50000000 1.0
O O38 1 0.23027465 0.50000000 0.00000000 1.0
O O39 1 0.26972535 0.50000000 0.50000000 1.0
|
8,840 | 44,425 |
mp-759178
| -1.371956 | 0 |
Zn2Ni3O5
| 0.075254 |
['Ni', 'O', 'Zn']
|
# generated using pymatgen
data_Zn2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21485767
_cell_length_b 5.21485767
_cell_length_c 6.73247299
_cell_angle_alpha 50.04836320
_cell_angle_beta 50.04836320
_cell_angle_gamma 48.22385114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Ni3O5
_chemical_formula_sum 'Zn2 Ni3 O5'
_cell_volume 97.03397016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59911400 0.59911400 0.20029400 1
Zn Zn1 1 0.40088600 0.40088600 0.79970600 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.79942700 0.79942700 0.59954600 1
Ni Ni4 1 0.20057300 0.20057300 0.40045400 1
O O5 1 0.09441500 0.09441500 0.20727100 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.29360800 0.29360800 0.60597700 1
O O8 1 0.90558500 0.90558500 0.79272900 1
O O9 1 0.70639200 0.70639200 0.39402300 1
| 12 | 12 |
# generated using pymatgen
data_Zn2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51971399
_cell_length_b 4.26075200
_cell_length_c 6.73247299
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.71040734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Ni3O5
_chemical_formula_sum 'Zn4 Ni6 O10'
_cell_volume 194.06793991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59911400 0.00000000 0.79970600 1.0
Zn Zn1 1 0.40088600 0.00000000 0.20029400 1.0
Zn Zn2 1 0.09911400 0.50000000 0.79970600 1.0
Zn Zn3 1 0.90088600 0.50000000 0.20029400 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.29942700 0.50000000 0.40045400 1.0
Ni Ni6 1 0.70057300 0.50000000 0.59954600 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.79942700 0.00000000 0.40045400 1.0
Ni Ni9 1 0.20057300 0.00000000 0.59954600 1.0
O O10 1 0.59441500 0.50000000 0.79272900 1.0
O O11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.29360800 0.00000000 0.39402300 1.0
O O13 1 0.40558500 0.50000000 0.20727100 1.0
O O14 1 0.70639200 0.00000000 0.60597700 1.0
O O15 1 0.09441500 0.00000000 0.79272900 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.79360800 0.50000000 0.39402300 1.0
O O18 1 0.90558500 0.00000000 0.20727100 1.0
O O19 1 0.20639200 0.50000000 0.60597700 1.0
|
8,841 | 43,644 |
mp-1205362
| -2.169904 | 1.0715 |
NbAgO3
| 0.071857 |
['Ag', 'Nb', 'O']
|
# generated using pymatgen
data_NbAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63359769
_cell_length_b 5.63359769
_cell_length_c 8.01232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.40294273
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAgO3
_chemical_formula_sum 'Nb4 Ag4 O12'
_cell_volume 254.28409993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
Nb Nb1 1 0.00000000 0.50000000 0.00000000 1
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.50000000 1
Ag Ag4 1 0.00443300 0.99556700 0.75000000 1
Ag Ag5 1 0.99556700 0.00443300 0.25000000 1
Ag Ag6 1 0.50346300 0.49653700 0.75000000 1
Ag Ag7 1 0.49653700 0.50346300 0.25000000 1
O O8 1 0.70609700 0.70609700 0.00000000 1
O O9 1 0.70609700 0.70609700 0.50000000 1
O O10 1 0.29390300 0.29390300 0.00000000 1
O O11 1 0.29390300 0.29390300 0.50000000 1
O O12 1 0.79187200 0.20812800 0.96930300 1
O O13 1 0.20812800 0.79187200 0.03069700 1
O O14 1 0.79187200 0.20812800 0.53069700 1
O O15 1 0.20812800 0.79187200 0.46930300 1
O O16 1 0.46105400 0.97718900 0.75000000 1
O O17 1 0.97718900 0.46105400 0.25000000 1
O O18 1 0.53894600 0.02281100 0.25000000 1
O O19 1 0.02281100 0.53894600 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_NbAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93904600
_cell_length_b 7.99507600
_cell_length_c 8.01232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAgO3
_chemical_formula_sum 'Nb8 Ag8 O24'
_cell_volume 508.56820024
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.75000000 0.00000000 1.0
Nb Nb1 1 0.25000000 0.25000000 0.00000000 1.0
Nb Nb2 1 0.25000000 0.75000000 0.50000000 1.0
Nb Nb3 1 0.25000000 0.25000000 0.50000000 1.0
Nb Nb4 1 0.75000000 0.25000000 0.00000000 1.0
Nb Nb5 1 0.75000000 0.75000000 0.00000000 1.0
Nb Nb6 1 0.75000000 0.25000000 0.50000000 1.0
Nb Nb7 1 0.75000000 0.75000000 0.50000000 1.0
Ag Ag8 1 0.50000000 0.49556700 0.75000000 1.0
Ag Ag9 1 0.50000000 0.50443300 0.25000000 1.0
Ag Ag10 1 0.50000000 0.99653700 0.75000000 1.0
Ag Ag11 1 0.50000000 0.00346300 0.25000000 1.0
Ag Ag12 1 0.00000000 0.99556700 0.75000000 1.0
Ag Ag13 1 0.00000000 0.00443300 0.25000000 1.0
Ag Ag14 1 0.00000000 0.49653700 0.75000000 1.0
Ag Ag15 1 0.00000000 0.50346300 0.25000000 1.0
O O16 1 0.70609700 0.00000000 0.00000000 1.0
O O17 1 0.70609700 0.00000000 0.50000000 1.0
O O18 1 0.29390300 0.00000000 0.00000000 1.0
O O19 1 0.29390300 0.00000000 0.50000000 1.0
O O20 1 0.50000000 0.70812800 0.96930300 1.0
O O21 1 0.50000000 0.29187200 0.03069700 1.0
O O22 1 0.50000000 0.70812800 0.53069700 1.0
O O23 1 0.50000000 0.29187200 0.46930300 1.0
O O24 1 0.71912150 0.25806750 0.75000000 1.0
O O25 1 0.71912150 0.74193250 0.25000000 1.0
O O26 1 0.28087850 0.74193250 0.25000000 1.0
O O27 1 0.28087850 0.25806750 0.75000000 1.0
O O28 1 0.20609700 0.50000000 0.00000000 1.0
O O29 1 0.20609700 0.50000000 0.50000000 1.0
O O30 1 0.79390300 0.50000000 0.00000000 1.0
O O31 1 0.79390300 0.50000000 0.50000000 1.0
O O32 1 0.00000000 0.20812800 0.96930300 1.0
O O33 1 0.00000000 0.79187200 0.03069700 1.0
O O34 1 0.00000000 0.20812800 0.53069700 1.0
O O35 1 0.00000000 0.79187200 0.46930300 1.0
O O36 1 0.21912150 0.75806750 0.75000000 1.0
O O37 1 0.21912150 0.24193250 0.25000000 1.0
O O38 1 0.78087850 0.24193250 0.25000000 1.0
O O39 1 0.78087850 0.75806750 0.75000000 1.0
|
8,842 | 5,189 |
mp-1220177
| -0.469392 | 0 |
NdAlNi4
| 0 |
['Al', 'Nd', 'Ni']
|
# generated using pymatgen
data_NdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96107066
_cell_length_b 4.96107066
_cell_length_c 4.03990000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.02603673
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlNi4
_chemical_formula_sum 'Nd1 Al1 Ni4'
_cell_volume 87.77106634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16712700 0.83287300 0.00000000 1
Ni Ni3 1 0.83287300 0.16712700 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| 65 | 65 |
# generated using pymatgen
data_NdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10834800
_cell_length_b 8.50609600
_cell_length_c 4.03990000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlNi4
_chemical_formula_sum 'Nd2 Al2 Ni8'
_cell_volume 175.54213255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.33287300 0.00000000 1.0
Ni Ni5 1 0.50000000 0.66712700 0.00000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.83287300 0.00000000 1.0
Ni Ni9 1 0.00000000 0.16712700 0.00000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.50000000 1.0
|
8,843 | 43,681 |
mp-1217940
| -2.078686 | 0 |
TaNbCu3O8
| 0.07139 |
['Cu', 'Nb', 'O', 'Ta']
|
# generated using pymatgen
data_TaNbCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25265700
_cell_length_b 5.49784843
_cell_length_c 6.12654050
_cell_angle_alpha 73.46506434
_cell_angle_beta 82.46995565
_cell_angle_gamma 66.37067001
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbCu3O8
_chemical_formula_sum 'Ta1 Nb1 Cu3 O8'
_cell_volume 155.35836974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77778900 0.46286300 0.35090000 1
Nb Nb1 1 0.21967000 0.53980400 0.65165400 1
Cu Cu2 1 0.99948000 0.00096600 0.00090900 1
Cu Cu3 1 0.53965800 0.92868500 0.75997400 1
Cu Cu4 1 0.46091800 0.07277200 0.23909900 1
O O5 1 0.76202300 0.79790400 0.10215900 1
O O6 1 0.24073100 0.20007800 0.89938100 1
O O7 1 0.73884300 0.25506300 0.17038800 1
O O8 1 0.26140300 0.74791400 0.83036400 1
O O9 1 0.82725100 0.68599500 0.59486900 1
O O10 1 0.16894700 0.31100200 0.40126300 1
O O11 1 0.63731200 0.26201300 0.63150700 1
O O12 1 0.36597500 0.73494200 0.36753200 1
| 1 | 1 |
# generated using pymatgen
data_TaNbCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25265700
_cell_length_b 5.49784843
_cell_length_c 6.12654050
_cell_angle_alpha 73.46506434
_cell_angle_beta 82.46995565
_cell_angle_gamma 66.37067001
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbCu3O8
_chemical_formula_sum 'Ta1 Nb1 Cu3 O8'
_cell_volume 155.35836973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77778900 0.46286300 0.35090000 1.0
Nb Nb1 1 0.21967000 0.53980400 0.65165400 1.0
Cu Cu2 1 0.99948000 0.00096600 0.00090900 1.0
Cu Cu3 1 0.53965800 0.92868500 0.75997400 1.0
Cu Cu4 1 0.46091800 0.07277200 0.23909900 1.0
O O5 1 0.76202300 0.79790400 0.10215900 1.0
O O6 1 0.24073100 0.20007800 0.89938100 1.0
O O7 1 0.73884300 0.25506300 0.17038800 1.0
O O8 1 0.26140300 0.74791400 0.83036400 1.0
O O9 1 0.82725100 0.68599500 0.59486900 1.0
O O10 1 0.16894700 0.31100200 0.40126300 1.0
O O11 1 0.63731200 0.26201300 0.63150700 1.0
O O12 1 0.36597500 0.73494200 0.36753200 1.0
|
8,844 | 29,890 |
mp-568928
| -1.143365 | 0.0035 |
Rb2FeI4
| 0.017918 |
['Fe', 'I', 'Rb']
|
# generated using pymatgen
data_Rb2FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89586347
_cell_length_b 8.34605000
_cell_length_c 10.49171905
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.21604530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2FeI4
_chemical_formula_sum 'Rb4 Fe2 I8'
_cell_volume 652.87494864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20144200 0.74021400 0.03965500 1
Rb Rb1 1 0.28902300 0.73931400 0.58217900 1
Rb Rb2 1 0.71097700 0.23931400 0.41782100 1
Rb Rb3 1 0.79855800 0.24021400 0.96034500 1
Fe Fe4 1 0.79622100 0.74489900 0.21084600 1
Fe Fe5 1 0.20377900 0.24489900 0.78915400 1
I I6 1 0.62822900 0.75038300 0.94807400 1
I I7 1 0.58390400 0.74772600 0.35823800 1
I I8 1 0.00968100 0.49366100 0.26890000 1
I I9 1 0.37177100 0.25038300 0.05192600 1
I I10 1 0.98503700 0.49250300 0.72547600 1
I I11 1 0.41609600 0.24772600 0.64176200 1
I I12 1 0.99031900 0.99366100 0.73110000 1
I I13 1 0.01496300 0.99250300 0.27452400 1
| 4 | 4 |
# generated using pymatgen
data_Rb2FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89586347
_cell_length_b 8.34605000
_cell_length_c 10.49171905
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.21604530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2FeI4
_chemical_formula_sum 'Rb4 Fe2 I8'
_cell_volume 652.87494840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79855800 0.25978600 0.96034500 1.0
Rb Rb1 1 0.71097700 0.26068600 0.41782100 1.0
Rb Rb2 1 0.28902300 0.76068600 0.58217900 1.0
Rb Rb3 1 0.20144200 0.75978600 0.03965500 1.0
Fe Fe4 1 0.20377900 0.25510100 0.78915400 1.0
Fe Fe5 1 0.79622100 0.75510100 0.21084600 1.0
I I6 1 0.37177100 0.24961700 0.05192600 1.0
I I7 1 0.41609600 0.25227400 0.64176200 1.0
I I8 1 0.99031900 0.50633900 0.73110000 1.0
I I9 1 0.62822900 0.74961700 0.94807400 1.0
I I10 1 0.01496300 0.50749700 0.27452400 1.0
I I11 1 0.58390400 0.75227400 0.35823800 1.0
I I12 1 0.00968100 0.00633900 0.26890000 1.0
I I13 1 0.98503700 0.00749700 0.72547600 1.0
|
8,845 | 14,985 |
mp-977543
| -0.721788 | 0 |
ZrInRh2
| 0 |
['In', 'Rh', 'Zr']
|
# generated using pymatgen
data_ZrInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61416449
_cell_length_b 4.61416449
_cell_length_c 4.61416449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInRh2
_chemical_formula_sum 'Zr1 In1 Rh2'
_cell_volume 69.46470885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_ZrInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52541400
_cell_length_b 6.52541400
_cell_length_c 6.52541400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInRh2
_chemical_formula_sum 'Zr4 In4 Rh8'
_cell_volume 277.85883551
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,846 | 27,196 |
mp-1220315
| -0.319356 | 0 |
NbVH4
| 0.01204 |
['H', 'Nb', 'V']
|
# generated using pymatgen
data_NbVH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11827100
_cell_length_b 3.11827100
_cell_length_c 4.40986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVH4
_chemical_formula_sum 'Nb1 V1 H4'
_cell_volume 42.87983491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.00000000 0.72657600 1
H H3 1 0.00000000 0.50000000 0.27342400 1
H H4 1 0.50000000 0.00000000 0.27342400 1
H H5 1 0.00000000 0.50000000 0.72657600 1
| 123 | 123 |
# generated using pymatgen
data_NbVH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11827100
_cell_length_b 3.11827100
_cell_length_c 4.40986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVH4
_chemical_formula_sum 'Nb1 V1 H4'
_cell_volume 42.87983491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.00000000 0.72657600 1.0
H H3 1 0.00000000 0.50000000 0.27342400 1.0
H H4 1 0.50000000 0.00000000 0.27342400 1.0
H H5 1 0.00000000 0.50000000 0.72657600 1.0
|
8,847 | 10,552 |
mp-1101087
| -0.746752 | 0 |
Dy2CoGe2
| 0 |
['Co', 'Dy', 'Ge']
|
# generated using pymatgen
data_Dy2CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22885500
_cell_length_b 5.63167106
_cell_length_c 9.22015507
_cell_angle_alpha 82.22403886
_cell_angle_beta 76.74256330
_cell_angle_gamma 67.94768398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe2
_chemical_formula_sum 'Dy4 Co2 Ge4'
_cell_volume 197.79976246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.81523000 0.25913400 0.11040600 1
Dy Dy1 1 0.18477000 0.74086600 0.88959400 1
Dy Dy2 1 0.99541800 0.67599500 0.33317000 1
Dy Dy3 1 0.00458200 0.32400500 0.66683000 1
Co Co4 1 0.72830500 0.89975000 0.64364000 1
Co Co5 1 0.27169500 0.10025000 0.35636000 1
Ge Ge6 1 0.51339700 0.84711900 0.12608700 1
Ge Ge7 1 0.48660300 0.15288100 0.87391300 1
Ge Ge8 1 0.65567400 0.25420900 0.43444200 1
Ge Ge9 1 0.34432600 0.74579100 0.56555800 1
| 12 | 12 |
# generated using pymatgen
data_Dy2CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43933200
_cell_length_b 4.22885500
_cell_length_c 10.13292247
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.82802276
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe2
_chemical_formula_sum 'Dy8 Co4 Ge8'
_cell_volume 395.59952487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.31523000 0.50000000 0.88959400 1.0
Dy Dy1 1 0.68477000 0.50000000 0.11040600 1.0
Dy Dy2 1 0.99541750 0.00000000 0.66683000 1.0
Dy Dy3 1 0.00458250 0.00000000 0.33317000 1.0
Dy Dy4 1 0.81523000 0.00000000 0.88959400 1.0
Dy Dy5 1 0.18477000 0.00000000 0.11040600 1.0
Dy Dy6 1 0.49541750 0.50000000 0.66683000 1.0
Dy Dy7 1 0.50458250 0.50000000 0.33317000 1.0
Co Co8 1 0.72830500 0.00000000 0.35636000 1.0
Co Co9 1 0.27169500 0.00000000 0.64364000 1.0
Co Co10 1 0.22830500 0.50000000 0.35636000 1.0
Co Co11 1 0.77169500 0.50000000 0.64364000 1.0
Ge Ge12 1 0.01339700 0.50000000 0.87391300 1.0
Ge Ge13 1 0.98660300 0.50000000 0.12608700 1.0
Ge Ge14 1 0.15567450 0.50000000 0.56555800 1.0
Ge Ge15 1 0.84432550 0.50000000 0.43444200 1.0
Ge Ge16 1 0.51339700 0.00000000 0.87391300 1.0
Ge Ge17 1 0.48660300 0.00000000 0.12608700 1.0
Ge Ge18 1 0.65567450 0.00000000 0.56555800 1.0
Ge Ge19 1 0.34432550 0.00000000 0.43444200 1.0
|
8,848 | 4,421 |
mp-8605
| -0.951606 | 0 |
SrSbPt
| 0 |
['Sr', 'Sb', 'Pt']
|
# generated using pymatgen
data_SrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56797491
_cell_length_b 4.56797491
_cell_length_c 4.56080100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998420
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSbPt
_chemical_formula_sum 'Sr1 Sb1 Pt1'
_cell_volume 82.41746333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.66666700 0.33333300 0.50000000 1
Pt Pt2 1 0.33333300 0.66666700 0.50000000 1
| 187 | 187 |
# generated using pymatgen
data_SrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56797491
_cell_length_b 4.56797491
_cell_length_c 4.56080100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSbPt
_chemical_formula_sum 'Sr1 Sb1 Pt1'
_cell_volume 82.41745025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt2 1 0.33333333 0.66666667 0.50000000 1.0
|
8,849 | 39,812 |
mp-20946
| -2.544498 | 0.4499 |
BaYFe2O5
| 0.052957 |
['Ba', 'Fe', 'O', 'Y']
|
# generated using pymatgen
data_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98325400
_cell_length_b 3.98379300
_cell_length_c 7.61113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFe2O5
_chemical_formula_sum 'Ba1 Y1 Fe2 O5'
_cell_volume 120.77693915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.49999900 0.50000100 0.26820500 1
Fe Fe3 1 0.49999900 0.50000100 0.73179500 1
O O4 1 0.49999900 0.00000000 0.31355300 1
O O5 1 0.49999900 0.00000000 0.68644700 1
O O6 1 0.00000000 0.50000100 0.31364900 1
O O7 1 0.00000000 0.50000100 0.68635100 1
O O8 1 0.49999900 0.50000100 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98352350
_cell_length_b 3.98352350
_cell_length_c 7.61113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFe2O5
_chemical_formula_sum 'Ba1 Y1 Fe2 O5'
_cell_volume 120.77693970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.26820500 1.0
Fe Fe3 1 0.50000000 0.50000000 0.73179500 1.0
O O4 1 0.50000000 0.00000000 0.31355300 1.0
O O5 1 0.50000000 0.00000000 0.68644700 1.0
O O6 1 0.00000000 0.50000000 0.31355300 1.0
O O7 1 0.00000000 0.50000000 0.68644700 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
|
8,850 | 16,996 |
mp-989616
| -0.855755 | 0.6021 |
CaWN3
| 0 |
['Ca', 'N', 'W']
|
# generated using pymatgen
data_CaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50267979
_cell_length_b 7.50267979
_cell_length_c 5.83002422
_cell_angle_alpha 74.32072989
_cell_angle_beta 74.32072989
_cell_angle_gamma 28.12492939
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWN3
_chemical_formula_sum 'Ca2 W2 N6'
_cell_volume 148.57440023
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40834300 0.40834300 0.29439200 1
Ca Ca1 1 0.59165700 0.59165700 0.70560800 1
W W2 1 0.84325100 0.84325100 0.87511000 1
W W3 1 0.15674900 0.15674900 0.12489000 1
N N4 1 0.87007500 0.87007500 0.55501400 1
N N5 1 0.12992500 0.12992500 0.44498600 1
N N6 1 0.03434000 0.03434000 0.05465600 1
N N7 1 0.69183400 0.69183400 0.97794600 1
N N8 1 0.96566000 0.96566000 0.94534400 1
N N9 1 0.30816600 0.30816600 0.02205400 1
| 12 | 12 |
# generated using pymatgen
data_CaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.55567000
_cell_length_b 3.64599600
_cell_length_c 5.83002422
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.17675053
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWN3
_chemical_formula_sum 'Ca4 W4 N12'
_cell_volume 297.14880044
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59165700 0.00000000 0.29439200 1.0
Ca Ca1 1 0.90834300 0.50000000 0.70560800 1.0
Ca Ca2 1 0.09165700 0.50000000 0.29439200 1.0
Ca Ca3 1 0.40834300 0.00000000 0.70560800 1.0
W W4 1 0.65674900 0.50000000 0.87511000 1.0
W W5 1 0.84325100 0.00000000 0.12489000 1.0
W W6 1 0.15674900 0.00000000 0.87511000 1.0
W W7 1 0.34325100 0.50000000 0.12489000 1.0
N N8 1 0.62992500 0.50000000 0.55501400 1.0
N N9 1 0.87007500 0.00000000 0.44498600 1.0
N N10 1 0.96566000 0.00000000 0.05465600 1.0
N N11 1 0.80816600 0.50000000 0.97794600 1.0
N N12 1 0.53434000 0.50000000 0.94534400 1.0
N N13 1 0.69183400 0.00000000 0.02205400 1.0
N N14 1 0.12992500 0.00000000 0.55501400 1.0
N N15 1 0.37007500 0.50000000 0.44498600 1.0
N N16 1 0.46566000 0.50000000 0.05465600 1.0
N N17 1 0.30816600 0.00000000 0.97794600 1.0
N N18 1 0.03434000 0.00000000 0.94534400 1.0
N N19 1 0.19183400 0.50000000 0.02205400 1.0
|
8,851 | 25,431 |
mp-760947
| -2.557077 | 0.9182 |
V4O7F5
| 0.00835 |
['F', 'O', 'V']
|
# generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28055796
_cell_length_b 5.28777479
_cell_length_c 9.03957042
_cell_angle_alpha 73.66521425
_cell_angle_beta 89.15866986
_cell_angle_gamma 60.79392397
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V4 O7 F5'
_cell_volume 209.14983156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.68477700 0.51804200 0.24332900 1
V V1 1 0.45819100 0.01543400 0.47787500 1
V V2 1 0.27367700 0.52428600 0.74123400 1
V V3 1 0.96417900 0.00102200 0.98298500 1
O O4 1 0.56759500 0.74592700 0.37832100 1
O O5 1 0.40900000 0.75258700 0.09780200 1
O O6 1 0.42175200 0.74534500 0.66450500 1
O O7 1 0.59075700 0.25275500 0.34210800 1
O O8 1 0.60271300 0.24193800 0.91747200 1
O O9 1 0.05773800 0.75378000 0.88100900 1
O O10 1 0.10573100 0.23807300 0.41155300 1
F F11 1 0.93372400 0.72267900 0.59184800 1
F F12 1 0.91464300 0.75557800 0.16738200 1
F F13 1 0.94508300 0.26502200 0.12675400 1
F F14 1 0.47165100 0.22473500 0.62908600 1
F F15 1 0.09878900 0.24279600 0.84673700 1
| 1 | 1 |
# generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28055796
_cell_length_b 5.28777479
_cell_length_c 9.09875804
_cell_angle_alpha 72.43824174
_cell_angle_beta 74.39599224
_cell_angle_gamma 60.79392397
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V4 O7 F5'
_cell_volume 209.14983170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.31522300 0.23862900 0.24332900 1.0
V V1 1 0.54180900 0.50669100 0.47787500 1.0
V V2 1 0.72632300 0.73448000 0.74123400 1.0
V V3 1 0.03582100 0.01599300 0.98298500 1.0
O O4 1 0.43240500 0.87575200 0.37832100 1.0
O O5 1 0.59100000 0.14961100 0.09780200 1.0
O O6 1 0.57824800 0.59015000 0.66450500 1.0
O O7 1 0.40924300 0.40513700 0.34210800 1.0
O O8 1 0.39728700 0.84059000 0.91747200 1.0
O O9 1 0.94226200 0.36521100 0.88100900 1.0
O O10 1 0.89426900 0.35037400 0.41155300 1.0
F F11 1 0.06627600 0.68547300 0.59184800 1.0
F F12 1 0.08535700 0.07704000 0.16738200 1.0
F F13 1 0.05491700 0.60822400 0.12675400 1.0
F F14 1 0.52834900 0.14617900 0.62908600 1.0
F F15 1 0.90121100 0.91046700 0.84673700 1.0
|
8,852 | 15,319 |
mp-4090
| -1.061875 | 0 |
Ce(SiRh)2
| 0 |
['Ce', 'Si', 'Rh']
|
# generated using pymatgen
data_Ce(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83166964
_cell_length_b 5.83166964
_cell_length_c 5.83166964
_cell_angle_alpha 138.85380346
_cell_angle_beta 138.85380346
_cell_angle_gamma 59.59784294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiRh)2
_chemical_formula_sum 'Ce1 Si2 Rh2'
_cell_volume 85.00696146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62180700 0.62180700 0.00000000 1
Si Si2 1 0.37819300 0.37819300 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Ce(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09852200
_cell_length_b 4.09852200
_cell_length_c 10.12115201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiRh)2
_chemical_formula_sum 'Ce2 Si4 Rh4'
_cell_volume 170.01392326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87819300 1.0
Si Si3 1 0.00000000 0.00000000 0.62180700 1.0
Si Si4 1 0.00000000 0.00000000 0.37819300 1.0
Si Si5 1 0.50000000 0.50000000 0.12180700 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
8,853 | 9,528 |
mp-1078491
| -0.757767 | 0 |
LaFe2AsN
| 0 |
['As', 'Fe', 'La', 'N']
|
# generated using pymatgen
data_LaFe2AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86269647
_cell_length_b 5.86269647
_cell_length_c 7.11287700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.29350336
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe2AsN
_chemical_formula_sum 'La2 Fe4 As2 N2'
_cell_volume 149.52695535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54044300 0.45955700 0.25000000 1
La La1 1 0.45955700 0.54044300 0.75000000 1
Fe Fe2 1 0.83117400 0.16882600 0.44451300 1
Fe Fe3 1 0.16882600 0.83117400 0.55548700 1
Fe Fe4 1 0.83117400 0.16882600 0.05548700 1
Fe Fe5 1 0.16882600 0.83117400 0.94451300 1
As As6 1 0.26738100 0.73261900 0.25000000 1
As As7 1 0.73261900 0.26738100 0.75000000 1
N N8 1 0.00000000 0.00000000 0.50000000 1
N N9 1 0.00000000 0.00000000 0.00000000 1
| 63 | 63 |
# generated using pymatgen
data_LaFe2AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78900600
_cell_length_b 11.09631800
_cell_length_c 7.11287700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe2AsN
_chemical_formula_sum 'La4 Fe8 As4 N4'
_cell_volume 299.05391066
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45955700 0.75000000 1.0
La La1 1 0.50000000 0.04044300 0.25000000 1.0
La La2 1 0.50000000 0.95955700 0.75000000 1.0
La La3 1 0.00000000 0.54044300 0.25000000 1.0
Fe Fe4 1 0.00000000 0.16882600 0.55548700 1.0
Fe Fe5 1 0.50000000 0.33117400 0.44451300 1.0
Fe Fe6 1 0.00000000 0.16882600 0.94451300 1.0
Fe Fe7 1 0.50000000 0.33117400 0.05548700 1.0
Fe Fe8 1 0.50000000 0.66882600 0.55548700 1.0
Fe Fe9 1 0.00000000 0.83117400 0.44451300 1.0
Fe Fe10 1 0.50000000 0.66882600 0.94451300 1.0
Fe Fe11 1 0.00000000 0.83117400 0.05548700 1.0
As As12 1 0.50000000 0.23261900 0.75000000 1.0
As As13 1 0.00000000 0.26738100 0.25000000 1.0
As As14 1 0.00000000 0.73261900 0.75000000 1.0
As As15 1 0.50000000 0.76738100 0.25000000 1.0
N N16 1 0.00000000 0.00000000 0.50000000 1.0
N N17 1 0.00000000 0.00000000 0.00000000 1.0
N N18 1 0.50000000 0.50000000 0.50000000 1.0
N N19 1 0.50000000 0.50000000 0.00000000 1.0
|
8,854 | 10,958 |
mp-867258
| -0.587634 | 0 |
LiZnPd2
| 0 |
['Li', 'Zn', 'Pd']
|
# generated using pymatgen
data_LiZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28850080
_cell_length_b 4.28850080
_cell_length_c 4.28850080
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPd2
_chemical_formula_sum 'Li1 Zn1 Pd2'
_cell_volume 55.77010855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_LiZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06485599
_cell_length_b 6.06485599
_cell_length_c 6.06485599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPd2
_chemical_formula_sum 'Li4 Zn4 Pd8'
_cell_volume 223.08043351
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,855 | 5,731 |
mp-15797
| -1.928673 | 1.745 |
LiErSe2
| 0 |
['Er', 'Li', 'Se']
|
# generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90067295
_cell_length_b 6.90067295
_cell_length_c 6.90067344
_cell_angle_alpha 34.01206504
_cell_angle_beta 34.01206504
_cell_angle_gamma 34.01205965
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSe2
_chemical_formula_sum 'Li1 Er1 Se2'
_cell_volume 91.65126264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.24957600 0.24957600 0.24957600 1
Se Se3 1 0.75042400 0.75042400 0.75042400 1
| 166 | 166 |
# generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03651238
_cell_length_b 4.03651238
_cell_length_c 19.48572054
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSe2
_chemical_formula_sum 'Li3 Er3 Se6'
_cell_volume 274.95377018
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
Er Er4 1 0.66666667 0.33333333 0.33333333 1.0
Er Er5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.33333333 0.66666667 0.91624267 1.0
Se Se7 1 0.00000000 0.00000000 0.75042400 1.0
Se Se8 1 0.00000000 0.00000000 0.24957600 1.0
Se Se9 1 0.66666667 0.33333333 0.08375733 1.0
Se Se10 1 0.66666667 0.33333333 0.58290933 1.0
Se Se11 1 0.33333333 0.66666667 0.41709067 1.0
|
8,856 | 20,739 |
mp-1228967
| -0.151453 | 0 |
AlCr4GaC2
| 0.000529 |
['Al', 'C', 'Cr', 'Ga']
|
# generated using pymatgen
data_AlCr4GaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85474552
_cell_length_b 2.85474552
_cell_length_c 12.61408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998881
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr4GaC2
_chemical_formula_sum 'Al1 Cr4 Ga1 C2'
_cell_volume 89.02691044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Cr Cr1 1 0.66666700 0.33333300 0.66468200 1
Cr Cr2 1 0.33333300 0.66666700 0.83416600 1
Cr Cr3 1 0.33333300 0.66666700 0.16583400 1
Cr Cr4 1 0.66666700 0.33333300 0.33531800 1
Ga Ga5 1 0.33333300 0.66666700 0.50000000 1
C C6 1 0.00000000 0.00000000 0.74958200 1
C C7 1 0.00000000 0.00000000 0.25041800 1
| 187 | 187 |
# generated using pymatgen
data_AlCr4GaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85474552
_cell_length_b 2.85474552
_cell_length_c 12.61408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr4GaC2
_chemical_formula_sum 'Al1 Cr4 Ga1 C2'
_cell_volume 89.02690057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66666667 0.33333333 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 0.66468200 1.0
Cr Cr2 1 0.33333333 0.66666667 0.83416600 1.0
Cr Cr3 1 0.33333333 0.66666667 0.16583400 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33531800 1.0
Ga Ga5 1 0.33333333 0.66666667 0.50000000 1.0
C C6 1 0.00000000 0.00000000 0.74958200 1.0
C C7 1 0.00000000 0.00000000 0.25041800 1.0
|
8,857 | 11,771 |
mp-22647
| -2.790322 | 0.5579 |
TmCrO4
| 0 |
['Cr', 'O', 'Tm']
|
# generated using pymatgen
data_TmCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92039398
_cell_length_b 5.92039398
_cell_length_c 5.92039398
_cell_angle_alpha 106.08826552
_cell_angle_beta 106.08826552
_cell_angle_gamma 116.47224567
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrO4
_chemical_formula_sum 'Tm2 Cr2 O8'
_cell_volume 157.93616040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Cr Cr2 1 0.25000000 0.75000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82289900 0.00867300 0.18577400 1
O O5 1 0.88712400 0.57289900 0.31422600 1
O O6 1 0.25867300 0.57289900 0.68577400 1
O O7 1 0.82289900 0.63712400 0.81422600 1
O O8 1 0.36287600 0.17710100 0.18577400 1
O O9 1 0.42710100 0.74132700 0.31422600 1
O O10 1 0.42710100 0.11287600 0.68577400 1
O O11 1 0.99132700 0.17710100 0.81422600 1
| 141 | 141 |
# generated using pymatgen
data_TmCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11867800
_cell_length_b 7.11867800
_cell_length_c 6.23322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrO4
_chemical_formula_sum 'Tm4 Cr4 O16'
_cell_volume 315.87232146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.75000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.75000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.18577400 0.50000000 0.92710100 1.0
O O9 1 0.00000000 0.81422600 0.17710100 1.0
O O10 1 0.50000000 0.68577400 0.67710100 1.0
O O11 1 0.81422600 0.50000000 0.92710100 1.0
O O12 1 0.50000000 0.18577400 0.07289900 1.0
O O13 1 0.31422600 0.50000000 0.32289900 1.0
O O14 1 0.18577400 0.00000000 0.82289900 1.0
O O15 1 0.50000000 0.81422600 0.07289900 1.0
O O16 1 0.68577400 0.00000000 0.42710100 1.0
O O17 1 0.50000000 0.31422600 0.67710100 1.0
O O18 1 0.00000000 0.18577400 0.17710100 1.0
O O19 1 0.31422600 0.00000000 0.42710100 1.0
O O20 1 0.00000000 0.68577400 0.57289900 1.0
O O21 1 0.81422600 0.00000000 0.82289900 1.0
O O22 1 0.68577400 0.50000000 0.32289900 1.0
O O23 1 0.00000000 0.31422600 0.57289900 1.0
|
8,858 | 4,718 |
mp-1317
| -0.331735 | 0.5821 |
CoSb3
| 0 |
['Co', 'Sb']
|
# generated using pymatgen
data_CoSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89401728
_cell_length_b 7.89401728
_cell_length_c 7.89401728
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSb3
_chemical_formula_sum 'Co4 Sb12'
_cell_volume 378.67996385
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.15952000 0.33334200 0.49286200 1
Sb Sb5 1 0.66665800 0.82617800 0.15952000 1
Sb Sb6 1 0.17382200 0.84048000 0.33334200 1
Sb Sb7 1 0.66665800 0.50713800 0.84048000 1
Sb Sb8 1 0.82617800 0.15952000 0.66665800 1
Sb Sb9 1 0.33334200 0.17382200 0.84048000 1
Sb Sb10 1 0.50713800 0.84048000 0.66665800 1
Sb Sb11 1 0.49286200 0.15952000 0.33334200 1
Sb Sb12 1 0.33334200 0.49286200 0.15952000 1
Sb Sb13 1 0.15952000 0.66665800 0.82617800 1
Sb Sb14 1 0.84048000 0.33334200 0.17382200 1
Sb Sb15 1 0.84048000 0.66665800 0.50713800 1
| 204 | 204 |
# generated using pymatgen
data_CoSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11522600
_cell_length_b 9.11522600
_cell_length_c 9.11522600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSb3
_chemical_formula_sum 'Co8 Sb24'
_cell_volume 757.35992862
_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
Co Co0 1 0.25000000 0.25000000 0.25000000 1.0
Co Co1 1 0.25000000 0.25000000 0.75000000 1.0
Co Co2 1 0.75000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.75000000 0.25000000 1.0
Co Co4 1 0.75000000 0.75000000 0.75000000 1.0
Co Co5 1 0.75000000 0.75000000 0.25000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.25000000 0.75000000 1.0
Sb Sb8 1 0.15952433 0.00000000 0.33333767 1.0
Sb Sb9 1 0.00000000 0.66666233 0.15952433 1.0
Sb Sb10 1 0.83333767 0.34047567 0.50000000 1.0
Sb Sb11 1 0.50000000 0.16666233 0.34047567 1.0
Sb Sb12 1 0.66666233 0.15952433 0.00000000 1.0
Sb Sb13 1 0.50000000 0.83333767 0.34047567 1.0
Sb Sb14 1 0.16666233 0.34047567 0.50000000 1.0
Sb Sb15 1 0.33333767 0.15952433 0.00000000 1.0
Sb Sb16 1 0.00000000 0.33333767 0.15952433 1.0
Sb Sb17 1 0.15952433 0.00000000 0.66666233 1.0
Sb Sb18 1 0.34047567 0.50000000 0.83333767 1.0
Sb Sb19 1 0.34047567 0.50000000 0.16666233 1.0
Sb Sb20 1 0.65952433 0.50000000 0.83333767 1.0
Sb Sb21 1 0.50000000 0.16666233 0.65952433 1.0
Sb Sb22 1 0.33333767 0.84047567 0.00000000 1.0
Sb Sb23 1 0.00000000 0.66666233 0.84047567 1.0
Sb Sb24 1 0.16666233 0.65952433 0.50000000 1.0
Sb Sb25 1 0.00000000 0.33333767 0.84047567 1.0
Sb Sb26 1 0.66666233 0.84047567 0.00000000 1.0
Sb Sb27 1 0.83333767 0.65952433 0.50000000 1.0
Sb Sb28 1 0.50000000 0.83333767 0.65952433 1.0
Sb Sb29 1 0.65952433 0.50000000 0.16666233 1.0
Sb Sb30 1 0.84047567 0.00000000 0.33333767 1.0
Sb Sb31 1 0.84047567 0.00000000 0.66666233 1.0
|
8,859 | 16,825 |
mp-27838
| -0.369326 | 0 |
Na3Bi
| 0 |
['Na', 'Bi']
|
# generated using pymatgen
data_Na3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48458530
_cell_length_b 5.48458530
_cell_length_c 9.76183400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Bi
_chemical_formula_sum 'Na6 Bi2'
_cell_volume 254.30194261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.91725100 1
Na Na1 1 0.66666700 0.33333300 0.41725100 1
Na Na2 1 0.00000000 0.00000000 0.25000000 1
Na Na3 1 0.00000000 0.00000000 0.75000000 1
Na Na4 1 0.33333300 0.66666700 0.58274900 1
Na Na5 1 0.66666700 0.33333300 0.08274900 1
Bi Bi6 1 0.66666700 0.33333300 0.75000000 1
Bi Bi7 1 0.33333300 0.66666700 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_Na3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48458530
_cell_length_b 5.48458530
_cell_length_c 9.76183400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Bi
_chemical_formula_sum 'Na6 Bi2'
_cell_volume 254.30192081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.91725100 1.0
Na Na1 1 0.66666667 0.33333333 0.41725100 1.0
Na Na2 1 0.00000000 0.00000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.75000000 1.0
Na Na4 1 0.33333333 0.66666667 0.58274900 1.0
Na Na5 1 0.66666667 0.33333333 0.08274900 1.0
Bi Bi6 1 0.66666667 0.33333333 0.75000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.25000000 1.0
|
8,860 | 19,227 |
mp-14018
| -0.321802 | 0.1118 |
K3As
| 0 |
['K', 'As']
|
# generated using pymatgen
data_K3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86254843
_cell_length_b 5.86254843
_cell_length_c 10.38368500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000490
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3As
_chemical_formula_sum 'K6 As2'
_cell_volume 309.06868371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.92107200 1
K K1 1 0.66666700 0.33333300 0.42107200 1
K K2 1 0.00000000 0.00000000 0.25000000 1
K K3 1 0.00000000 0.00000000 0.75000000 1
K K4 1 0.33333300 0.66666700 0.57892800 1
K K5 1 0.66666700 0.33333300 0.07892800 1
As As6 1 0.66666700 0.33333300 0.75000000 1
As As7 1 0.33333300 0.66666700 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_K3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86254843
_cell_length_b 5.86254843
_cell_length_c 10.38368500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3As
_chemical_formula_sum 'K6 As2'
_cell_volume 309.06869855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.92107200 1.0
K K1 1 0.66666667 0.33333333 0.42107200 1.0
K K2 1 0.00000000 0.00000000 0.25000000 1.0
K K3 1 0.00000000 0.00000000 0.75000000 1.0
K K4 1 0.33333333 0.66666667 0.57892800 1.0
K K5 1 0.66666667 0.33333333 0.07892800 1.0
As As6 1 0.66666667 0.33333333 0.75000000 1.0
As As7 1 0.33333333 0.66666667 0.25000000 1.0
|
8,861 | 24,857 |
mp-505492
| -2.601446 | 5.2134 |
CsNiF3
| 0.007419 |
['Cs', 'F', 'Ni']
|
# generated using pymatgen
data_CsNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34991789
_cell_length_b 8.34991789
_cell_length_c 8.34991858
_cell_angle_alpha 43.78677003
_cell_angle_beta 43.78677003
_cell_angle_gamma 43.78677183
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNiF3
_chemical_formula_sum 'Cs3 Ni3 F9'
_cell_volume 253.07704733
_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
Cs Cs1 1 0.21460300 0.21460300 0.21460300 1
Cs Cs2 1 0.78539700 0.78539700 0.78539700 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.37946600 0.37946600 0.37946600 1
Ni Ni5 1 0.62053400 0.62053400 0.62053400 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.00000000 0.50000000 0.50000000 1
F F9 1 0.27573600 0.70107200 0.70107200 1
F F10 1 0.70107200 0.70107200 0.27573600 1
F F11 1 0.70107200 0.27573600 0.70107200 1
F F12 1 0.29892800 0.72426400 0.29892800 1
F F13 1 0.72426400 0.29892800 0.29892800 1
F F14 1 0.29892800 0.29892800 0.72426400 1
| 166 | 166 |
# generated using pymatgen
data_CsNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22704601
_cell_length_b 6.22704601
_cell_length_c 22.60888956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNiF3
_chemical_formula_sum 'Cs9 Ni9 F27'
_cell_volume 759.23114187
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.88126967 1.0
Cs Cs2 1 0.00000000 0.00000000 0.78539700 1.0
Cs Cs3 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs4 1 0.00000000 0.00000000 0.21460300 1.0
Cs Cs5 1 0.66666667 0.33333333 0.11873033 1.0
Cs Cs6 1 0.33333333 0.66666667 0.66666667 1.0
Cs Cs7 1 0.66666667 0.33333333 0.54793633 1.0
Cs Cs8 1 0.33333333 0.66666667 0.45206367 1.0
Ni Ni9 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni10 1 0.66666667 0.33333333 0.71279933 1.0
Ni Ni11 1 0.66666667 0.33333333 0.95386733 1.0
Ni Ni12 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni13 1 0.33333333 0.66666667 0.04613267 1.0
Ni Ni14 1 0.33333333 0.66666667 0.28720067 1.0
Ni Ni15 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni16 1 0.00000000 0.00000000 0.37946600 1.0
Ni Ni17 1 0.00000000 0.00000000 0.62053400 1.0
F F18 1 0.50000000 0.00000000 0.00000000 1.0
F F19 1 0.50000000 0.50000000 0.00000000 1.0
F F20 1 0.00000000 0.50000000 0.00000000 1.0
F F21 1 0.38310933 0.19155467 0.89262667 1.0
F F22 1 0.80844533 0.61689067 0.89262667 1.0
F F23 1 0.80844533 0.19155467 0.89262667 1.0
F F24 1 0.52488800 0.47511200 0.77404000 1.0
F F25 1 0.95022400 0.47511200 0.77404000 1.0
F F26 1 0.52488800 0.04977600 0.77404000 1.0
F F27 1 0.16666667 0.33333333 0.33333333 1.0
F F28 1 0.16666667 0.83333333 0.33333333 1.0
F F29 1 0.66666667 0.83333333 0.33333333 1.0
F F30 1 0.04977600 0.52488800 0.22596000 1.0
F F31 1 0.47511200 0.95022400 0.22596000 1.0
F F32 1 0.47511200 0.52488800 0.22596000 1.0
F F33 1 0.19155467 0.80844533 0.10737333 1.0
F F34 1 0.61689067 0.80844533 0.10737333 1.0
F F35 1 0.19155467 0.38310933 0.10737333 1.0
F F36 1 0.83333333 0.66666667 0.66666667 1.0
F F37 1 0.83333333 0.16666667 0.66666667 1.0
F F38 1 0.33333333 0.16666667 0.66666667 1.0
F F39 1 0.71644267 0.85822133 0.55929333 1.0
F F40 1 0.14177867 0.28355733 0.55929333 1.0
F F41 1 0.14177867 0.85822133 0.55929333 1.0
F F42 1 0.85822133 0.14177867 0.44070667 1.0
F F43 1 0.28355733 0.14177867 0.44070667 1.0
F F44 1 0.85822133 0.71644267 0.44070667 1.0
|
8,862 | 24,983 |
mp-982010
| -0.273679 | 0 |
Pr2CdAg
| 0.007121 |
['Pr', 'Cd', 'Ag']
|
# generated using pymatgen
data_Pr2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43481282
_cell_length_b 5.43481282
_cell_length_c 5.43481282
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdAg
_chemical_formula_sum 'Pr2 Cd1 Ag1'
_cell_volume 113.51121593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Pr2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68598600
_cell_length_b 7.68598600
_cell_length_c 7.68598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdAg
_chemical_formula_sum 'Pr8 Cd4 Ag4'
_cell_volume 454.04486355
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,863 | 39,469 |
mp-780702
| -2.433156 | 0.0542 |
Mn6O5F7
| 0.050796 |
['F', 'Mn', 'O']
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81155600
_cell_length_b 5.73791986
_cell_length_c 7.89571964
_cell_angle_alpha 85.76692308
_cell_angle_beta 86.39437476
_cell_angle_gamma 85.20941689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 216.28029195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49823300 0.48783000 0.00649700 1
Mn Mn1 1 0.56005600 0.83900700 0.66729900 1
Mn Mn2 1 0.50757300 0.16540700 0.32305300 1
Mn Mn3 1 0.97338600 0.33308700 0.67805800 1
Mn Mn4 1 0.00022900 0.66452800 0.32986100 1
Mn Mn5 1 0.97750100 0.00741600 0.99372400 1
O O6 1 0.82402000 0.05091600 0.77526900 1
O O7 1 0.69598600 0.20160600 0.10132800 1
O O8 1 0.69304000 0.53013700 0.78599000 1
O O9 1 0.70401600 0.87845700 0.42165000 1
O O10 1 0.30582800 0.46047800 0.23403100 1
F F11 1 0.80041800 0.37794500 0.43486800 1
F F12 1 0.80529900 0.69709200 0.10255300 1
F F13 1 0.29756100 0.13717800 0.55715000 1
F F14 1 0.29916300 0.79914400 0.90318500 1
F F15 1 0.16656500 0.61646500 0.57216100 1
F F16 1 0.18088500 0.95733100 0.21441700 1
F F17 1 0.21024200 0.29597400 0.89891000 1
| 1 | 1 |
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81155600
_cell_length_b 5.73791986
_cell_length_c 7.89571964
_cell_angle_alpha 85.76692308
_cell_angle_beta 86.39437476
_cell_angle_gamma 85.20941689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 216.28029210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49823300 0.48783000 0.00649700 1.0
Mn Mn1 1 0.56005600 0.83900700 0.66729900 1.0
Mn Mn2 1 0.50757300 0.16540700 0.32305300 1.0
Mn Mn3 1 0.97338600 0.33308700 0.67805800 1.0
Mn Mn4 1 0.00022900 0.66452800 0.32986100 1.0
Mn Mn5 1 0.97750100 0.00741600 0.99372400 1.0
O O6 1 0.82402000 0.05091600 0.77526900 1.0
O O7 1 0.69598600 0.20160600 0.10132800 1.0
O O8 1 0.69304000 0.53013700 0.78599000 1.0
O O9 1 0.70401600 0.87845700 0.42165000 1.0
O O10 1 0.30582800 0.46047800 0.23403100 1.0
F F11 1 0.80041800 0.37794500 0.43486800 1.0
F F12 1 0.80529900 0.69709200 0.10255300 1.0
F F13 1 0.29756100 0.13717800 0.55715000 1.0
F F14 1 0.29916300 0.79914400 0.90318500 1.0
F F15 1 0.16656500 0.61646500 0.57216100 1.0
F F16 1 0.18088500 0.95733100 0.21441700 1.0
F F17 1 0.21024200 0.29597400 0.89891000 1.0
|
8,864 | 28,554 |
mp-1105593
| -1.911711 | 0.4562 |
Y6PdBr10
| 0.015389 |
['Br', 'Pd', 'Y']
|
# generated using pymatgen
data_Y6PdBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36483000
_cell_length_b 9.23827981
_cell_length_c 9.27909155
_cell_angle_alpha 108.18556867
_cell_angle_beta 97.03675692
_cell_angle_gamma 105.39481690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6PdBr10
_chemical_formula_sum 'Y6 Pd1 Br10'
_cell_volume 563.55732085
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36576700 0.13848800 0.18070400 1
Y Y1 1 0.63423300 0.86151200 0.81929600 1
Y Y2 1 0.87478100 0.95558000 0.25046800 1
Y Y3 1 0.12521900 0.04442000 0.74953200 1
Y Y4 1 0.02681500 0.69664000 0.90391600 1
Y Y5 1 0.97318500 0.30336000 0.09608400 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.91418300 0.62898000 0.17358300 1
Br Br8 1 0.08581700 0.37102000 0.82641700 1
Br Br9 1 0.25454400 0.08515400 0.46165700 1
Br Br10 1 0.74545600 0.91484600 0.53834300 1
Br Br11 1 0.45197400 0.82333900 0.08607400 1
Br Br12 1 0.54802600 0.17666100 0.91392600 1
Br Br13 1 0.35804300 0.45825800 0.27431600 1
Br Br14 1 0.64195700 0.54174200 0.72568400 1
Br Br15 1 0.78694100 0.25997000 0.34965000 1
Br Br16 1 0.21305900 0.74003000 0.65035000 1
| 2 | 2 |
# generated using pymatgen
data_Y6PdBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36483000
_cell_length_b 9.23827981
_cell_length_c 9.27909155
_cell_angle_alpha 108.18556867
_cell_angle_beta 97.03675692
_cell_angle_gamma 105.39481690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6PdBr10
_chemical_formula_sum 'Y6 Pd1 Br10'
_cell_volume 563.55732077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36576700 0.13848800 0.18070400 1.0
Y Y1 1 0.63423300 0.86151200 0.81929600 1.0
Y Y2 1 0.87478100 0.95558000 0.25046800 1.0
Y Y3 1 0.12521900 0.04442000 0.74953200 1.0
Y Y4 1 0.02681500 0.69664000 0.90391600 1.0
Y Y5 1 0.97318500 0.30336000 0.09608400 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.91418300 0.62898000 0.17358300 1.0
Br Br8 1 0.08581700 0.37102000 0.82641700 1.0
Br Br9 1 0.25454400 0.08515400 0.46165700 1.0
Br Br10 1 0.74545600 0.91484600 0.53834300 1.0
Br Br11 1 0.45197400 0.82333900 0.08607400 1.0
Br Br12 1 0.54802600 0.17666100 0.91392600 1.0
Br Br13 1 0.35804300 0.45825800 0.27431600 1.0
Br Br14 1 0.64195700 0.54174200 0.72568400 1.0
Br Br15 1 0.78694100 0.25997000 0.34965000 1.0
Br Br16 1 0.21305900 0.74003000 0.65035000 1.0
|
8,865 | 27,083 |
mp-1184018
| -0.012308 | 0 |
CuAu3
| 0.011761 |
['Au', 'Cu']
|
# generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01342682
_cell_length_b 5.01342682
_cell_length_c 5.01342682
_cell_angle_alpha 132.69465845
_cell_angle_beta 132.69465845
_cell_angle_gamma 69.13407746
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu1 Au3'
_cell_volume 66.80531048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.25000000 0.75000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02268600
_cell_length_b 4.02268600
_cell_length_c 8.25674201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu2 Au6'
_cell_volume 133.61062129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.00000000 0.75000000 1.0
Au Au3 1 0.00000000 0.50000000 0.75000000 1.0
Au Au4 1 0.50000000 0.50000000 0.00000000 1.0
Au Au5 1 0.00000000 0.50000000 0.25000000 1.0
Au Au6 1 0.50000000 0.00000000 0.25000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
|
8,866 | 32,760 |
mp-1226092
| -0.325172 | 0 |
Cr2(NiB2)3
| 0.026662 |
['B', 'Cr', 'Ni']
|
# generated using pymatgen
data_Cr2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17262470
_cell_length_b 10.17262470
_cell_length_c 2.94205700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.27680993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2(NiB2)3
_chemical_formula_sum 'Cr2 Ni3 B6'
_cell_volume 87.60516165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00052600 0.99947400 0.00000000 1
Cr Cr1 1 0.38411300 0.61588700 0.00000000 1
Ni Ni2 1 0.61809200 0.38190800 0.00000000 1
Ni Ni3 1 0.19457100 0.80542900 0.50000000 1
Ni Ni4 1 0.80183600 0.19816400 0.50000000 1
B B5 1 0.45790900 0.54209100 0.50000000 1
B B6 1 0.54371500 0.45628500 0.50000000 1
B B7 1 0.27531500 0.72468500 0.00000000 1
B B8 1 0.72469000 0.27531000 0.00000000 1
B B9 1 0.08909900 0.91090100 0.50000000 1
B B10 1 0.91013400 0.08986600 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_Cr2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95860400
_cell_length_b 20.12897999
_cell_length_c 2.94205700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2(NiB2)3
_chemical_formula_sum 'Cr4 Ni6 B12'
_cell_volume 175.21032316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.49947400 0.00000000 1.0
Cr Cr1 1 0.50000000 0.11588700 0.00000000 1.0
Cr Cr2 1 0.00000000 0.99947400 0.00000000 1.0
Cr Cr3 1 0.00000000 0.61588700 0.00000000 1.0
Ni Ni4 1 0.00000000 0.38190800 0.00000000 1.0
Ni Ni5 1 0.50000000 0.30542900 0.50000000 1.0
Ni Ni6 1 0.00000000 0.19816400 0.50000000 1.0
Ni Ni7 1 0.50000000 0.88190800 0.00000000 1.0
Ni Ni8 1 0.00000000 0.80542900 0.50000000 1.0
Ni Ni9 1 0.50000000 0.69816400 0.50000000 1.0
B B10 1 0.50000000 0.04209100 0.50000000 1.0
B B11 1 0.00000000 0.45628500 0.50000000 1.0
B B12 1 0.50000000 0.22468500 0.00000000 1.0
B B13 1 0.00000000 0.27531000 0.00000000 1.0
B B14 1 0.50000000 0.41090100 0.50000000 1.0
B B15 1 0.00000000 0.08986600 0.50000000 1.0
B B16 1 0.00000000 0.54209100 0.50000000 1.0
B B17 1 0.50000000 0.95628500 0.50000000 1.0
B B18 1 0.00000000 0.72468500 0.00000000 1.0
B B19 1 0.50000000 0.77531000 0.00000000 1.0
B B20 1 0.00000000 0.91090100 0.50000000 1.0
B B21 1 0.50000000 0.58986600 0.50000000 1.0
|
8,867 | 43,100 |
mp-1174020
| -1.939065 | 0.5161 |
Li3MnCoO5
| 0.069773 |
['Co', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li3MnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02413000
_cell_length_b 5.13540562
_cell_length_c 7.74106291
_cell_angle_alpha 71.10016576
_cell_angle_beta 71.18386946
_cell_angle_gamma 80.52418907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCoO5
_chemical_formula_sum 'Li6 Mn2 Co2 O10'
_cell_volume 178.45646764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30056500 0.50582400 0.89415800 1
Li Li1 1 0.48699300 0.50039400 0.50471400 1
Li Li2 1 0.90612600 0.50079300 0.69132500 1
Li Li3 1 0.09623800 0.49097600 0.30769700 1
Li Li4 1 0.70477200 0.49982600 0.10218300 1
Li Li5 1 0.19851100 0.99688800 0.60089400 1
Mn Mn6 1 0.00224200 0.00137300 0.99644000 1
Mn Mn7 1 0.60316900 0.00269600 0.79446300 1
Co Co8 1 0.39954700 0.00757000 0.21245100 1
Co Co9 1 0.80716800 0.99011300 0.40859800 1
O O10 1 0.04801500 0.22349400 0.14645000 1
O O11 1 0.25612800 0.22513800 0.76832500 1
O O12 1 0.66653500 0.22130900 0.94672400 1
O O13 1 0.82207900 0.23328700 0.56332400 1
O O14 1 0.46144400 0.22979400 0.33991600 1
O O15 1 0.56252100 0.77237400 0.65685000 1
O O16 1 0.76146700 0.77155100 0.23373900 1
O O17 1 0.14148400 0.76161900 0.43836400 1
O O18 1 0.34469600 0.78461900 0.03659700 1
O O19 1 0.93030200 0.78036100 0.85679000 1
| 1 | 1 |
# generated using pymatgen
data_Li3MnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02413000
_cell_length_b 5.13540562
_cell_length_c 7.74106291
_cell_angle_alpha 71.10016576
_cell_angle_beta 71.18386946
_cell_angle_gamma 80.52418907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCoO5
_chemical_formula_sum 'Li6 Mn2 Co2 O10'
_cell_volume 178.45646778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30056500 0.50582400 0.89415800 1.0
Li Li1 1 0.48699300 0.50039400 0.50471400 1.0
Li Li2 1 0.90612600 0.50079300 0.69132500 1.0
Li Li3 1 0.09623800 0.49097600 0.30769700 1.0
Li Li4 1 0.70477200 0.49982600 0.10218300 1.0
Li Li5 1 0.19851100 0.99688800 0.60089400 1.0
Mn Mn6 1 0.00224200 0.00137300 0.99644000 1.0
Mn Mn7 1 0.60316900 0.00269600 0.79446300 1.0
Co Co8 1 0.39954700 0.00757000 0.21245100 1.0
Co Co9 1 0.80716800 0.99011300 0.40859800 1.0
O O10 1 0.04801500 0.22349400 0.14645000 1.0
O O11 1 0.25612800 0.22513800 0.76832500 1.0
O O12 1 0.66653500 0.22130900 0.94672400 1.0
O O13 1 0.82207900 0.23328700 0.56332400 1.0
O O14 1 0.46144400 0.22979400 0.33991600 1.0
O O15 1 0.56252100 0.77237400 0.65685000 1.0
O O16 1 0.76146700 0.77155100 0.23373900 1.0
O O17 1 0.14148400 0.76161900 0.43836400 1.0
O O18 1 0.34469600 0.78461900 0.03659700 1.0
O O19 1 0.93030200 0.78036100 0.85679000 1.0
|
8,868 | 18,115 |
mp-1186277
| -3.28378 | 2.098 |
Nd3FeO6
| 0 |
['Fe', 'Nd', 'O']
|
# generated using pymatgen
data_Nd3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42948587
_cell_length_b 7.42948587
_cell_length_c 5.67456200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.78011773
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3FeO6
_chemical_formula_sum 'Nd6 Fe2 O12'
_cell_volume 305.46061121
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20076000 0.41296700 0.03233000 1
Nd Nd1 1 0.79924000 0.58703300 0.53233000 1
Nd Nd2 1 0.58703300 0.79924000 0.03233000 1
Nd Nd3 1 0.41296700 0.20076000 0.53233000 1
Nd Nd4 1 0.89613600 0.10386400 0.57724200 1
Nd Nd5 1 0.10386400 0.89613600 0.07724200 1
Fe Fe6 1 0.30960900 0.69039100 0.50050900 1
Fe Fe7 1 0.69039100 0.30960900 0.00050900 1
O O8 1 0.71665400 0.28334600 0.33302200 1
O O9 1 0.28334600 0.71665400 0.83302200 1
O O10 1 0.46067300 0.53932700 0.35795700 1
O O11 1 0.53932700 0.46067300 0.85795700 1
O O12 1 0.08462400 0.60462000 0.32963400 1
O O13 1 0.91537600 0.39538000 0.82963400 1
O O14 1 0.39538000 0.91537600 0.32963400 1
O O15 1 0.60462000 0.08462400 0.82963400 1
O O16 1 0.14628300 0.17305500 0.30391900 1
O O17 1 0.85371700 0.82694500 0.80391900 1
O O18 1 0.82694500 0.85371700 0.30391900 1
O O19 1 0.17305500 0.14628300 0.80391900 1
| 36 | 36 |
# generated using pymatgen
data_Nd3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27222401
_cell_length_b 11.61098201
_cell_length_c 5.67456200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3FeO6
_chemical_formula_sum 'Nd12 Fe4 O24'
_cell_volume 610.92122316
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30686350 0.89389650 0.96767000 1.0
Nd Nd1 1 0.69313650 0.10610350 0.46767000 1.0
Nd Nd2 1 0.69313650 0.89389650 0.96767000 1.0
Nd Nd3 1 0.30686350 0.10610350 0.46767000 1.0
Nd Nd4 1 0.50000000 0.39613600 0.42275800 1.0
Nd Nd5 1 0.50000000 0.60386400 0.92275800 1.0
Nd Nd6 1 0.80686350 0.39389650 0.96767000 1.0
Nd Nd7 1 0.19313650 0.60610350 0.46767000 1.0
Nd Nd8 1 0.19313650 0.39389650 0.96767000 1.0
Nd Nd9 1 0.80686350 0.60610350 0.46767000 1.0
Nd Nd10 1 0.00000000 0.89613600 0.42275800 1.0
Nd Nd11 1 0.00000000 0.10386400 0.92275800 1.0
Fe Fe12 1 0.50000000 0.80960900 0.49949100 1.0
Fe Fe13 1 0.50000000 0.19039100 0.99949100 1.0
Fe Fe14 1 0.00000000 0.30960900 0.49949100 1.0
Fe Fe15 1 0.00000000 0.69039100 0.99949100 1.0
O O16 1 0.50000000 0.21665400 0.66697800 1.0
O O17 1 0.50000000 0.78334600 0.16697800 1.0
O O18 1 0.50000000 0.96067300 0.64204300 1.0
O O19 1 0.50000000 0.03932700 0.14204300 1.0
O O20 1 0.34462200 0.74000200 0.67036600 1.0
O O21 1 0.65537800 0.25999800 0.17036600 1.0
O O22 1 0.65537800 0.74000200 0.67036600 1.0
O O23 1 0.34462200 0.25999800 0.17036600 1.0
O O24 1 0.15966900 0.98661400 0.69608100 1.0
O O25 1 0.84033100 0.01338600 0.19608100 1.0
O O26 1 0.84033100 0.98661400 0.69608100 1.0
O O27 1 0.15966900 0.01338600 0.19608100 1.0
O O28 1 0.00000000 0.71665400 0.66697800 1.0
O O29 1 0.00000000 0.28334600 0.16697800 1.0
O O30 1 0.00000000 0.46067300 0.64204300 1.0
O O31 1 0.00000000 0.53932700 0.14204300 1.0
O O32 1 0.84462200 0.24000200 0.67036600 1.0
O O33 1 0.15537800 0.75999800 0.17036600 1.0
O O34 1 0.15537800 0.24000200 0.67036600 1.0
O O35 1 0.84462200 0.75999800 0.17036600 1.0
O O36 1 0.65966900 0.48661400 0.69608100 1.0
O O37 1 0.34033100 0.51338600 0.19608100 1.0
O O38 1 0.34033100 0.48661400 0.69608100 1.0
O O39 1 0.65966900 0.51338600 0.19608100 1.0
|
8,869 | 19,006 |
mp-1018144
| -0.700441 | 0 |
LaH3
| 0 |
['La', 'H']
|
# generated using pymatgen
data_LaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94185868
_cell_length_b 3.94185868
_cell_length_c 3.94185868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaH3
_chemical_formula_sum 'La1 H3'
_cell_volume 43.30999679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
H H3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_LaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57463001
_cell_length_b 5.57463001
_cell_length_c 5.57463001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaH3
_chemical_formula_sum 'La4 H12'
_cell_volume 173.23998775
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.00000000 0.50000000 0.00000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.75000000 0.25000000 0.75000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
H H8 1 0.75000000 0.75000000 0.75000000 1.0
H H9 1 0.75000000 0.75000000 0.25000000 1.0
H H10 1 0.50000000 0.50000000 0.50000000 1.0
H H11 1 0.25000000 0.25000000 0.75000000 1.0
H H12 1 0.25000000 0.25000000 0.25000000 1.0
H H13 1 0.50000000 0.00000000 0.00000000 1.0
H H14 1 0.25000000 0.75000000 0.25000000 1.0
H H15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,870 | 15,313 |
mp-31509
| -0.420138 | 0 |
BaIn
| 0 |
['Ba', 'In']
|
# generated using pymatgen
data_BaIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59213415
_cell_length_b 7.59213415
_cell_length_c 5.70094700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.67796847
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn
_chemical_formula_sum 'Ba4 In4'
_cell_volume 300.94247632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67600300 0.32399700 0.75000000 1
Ba Ba1 1 0.32399700 0.67600300 0.25000000 1
Ba Ba2 1 0.12524300 0.87475700 0.75000000 1
Ba Ba3 1 0.87475700 0.12524300 0.25000000 1
In In4 1 0.37876500 0.21989100 0.25000000 1
In In5 1 0.62123500 0.78010900 0.75000000 1
In In6 1 0.21989100 0.37876500 0.75000000 1
In In7 1 0.78010900 0.62123500 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_BaIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30570000
_cell_length_b 12.71130801
_cell_length_c 5.70094700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn
_chemical_formula_sum 'Ba8 In8'
_cell_volume 601.88495329
_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
Ba Ba0 1 0.50000000 0.82399700 0.75000000 1.0
Ba Ba1 1 0.50000000 0.17600300 0.25000000 1.0
Ba Ba2 1 0.50000000 0.37475700 0.75000000 1.0
Ba Ba3 1 0.50000000 0.62524300 0.25000000 1.0
Ba Ba4 1 0.00000000 0.32399700 0.75000000 1.0
Ba Ba5 1 0.00000000 0.67600300 0.25000000 1.0
Ba Ba6 1 0.00000000 0.87475700 0.75000000 1.0
Ba Ba7 1 0.00000000 0.12524300 0.25000000 1.0
In In8 1 0.29932800 0.92056300 0.25000000 1.0
In In9 1 0.70067200 0.07943700 0.75000000 1.0
In In10 1 0.29932800 0.07943700 0.75000000 1.0
In In11 1 0.70067200 0.92056300 0.25000000 1.0
In In12 1 0.79932800 0.42056300 0.25000000 1.0
In In13 1 0.20067200 0.57943700 0.75000000 1.0
In In14 1 0.79932800 0.57943700 0.75000000 1.0
In In15 1 0.20067200 0.42056300 0.25000000 1.0
|
8,871 | 36,937 |
mp-756257
| -2.084363 | 0.3871 |
LiV4CuO12
| 0.040833 |
['Cu', 'Li', 'O', 'V']
|
# generated using pymatgen
data_LiV4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70401770
_cell_length_b 6.70401770
_cell_length_c 5.91961251
_cell_angle_alpha 74.72989028
_cell_angle_beta 74.72989028
_cell_angle_gamma 83.66884022
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4CuO12
_chemical_formula_sum 'Li1 V4 Cu1 O12'
_cell_volume 247.35662225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91137500 0.08862500 0.00000000 1
V V1 1 0.80066600 0.61606400 0.00126500 1
V V2 1 0.61113700 0.79252300 0.51509300 1
V V3 1 0.38393600 0.19933400 0.99873500 1
V V4 1 0.20747700 0.38886300 0.48490700 1
Cu Cu5 1 0.08625900 0.91374100 0.50000000 1
O O6 1 0.97481200 0.80865300 0.85760100 1
O O7 1 0.92110800 0.38426800 0.02555300 1
O O8 1 0.80061600 0.96848200 0.42520100 1
O O9 1 0.63066400 0.63484400 0.80421500 1
O O10 1 0.61573200 0.07889200 0.97444700 1
O O11 1 0.65362000 0.63990200 0.30021100 1
O O12 1 0.36515600 0.36933600 0.19578500 1
O O13 1 0.37257300 0.91809300 0.53769100 1
O O14 1 0.36009800 0.34638000 0.69978900 1
O O15 1 0.19134700 0.02518800 0.14239900 1
O O16 1 0.08190700 0.62742700 0.46230900 1
O O17 1 0.03151800 0.19938400 0.57479900 1
| 5 | 5 |
# generated using pymatgen
data_LiV4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98999800
_cell_length_b 8.94289400
_cell_length_c 5.91961251
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.70036104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4CuO12
_chemical_formula_sum 'Li2 V8 Cu2 O24'
_cell_volume 494.71324508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08862500 0.00000000 1.0
Li Li1 1 0.50000000 0.58862500 0.00000000 1.0
V V2 1 0.20836500 0.40769900 0.99873500 1.0
V V3 1 0.20183000 0.59069300 0.48490700 1.0
V V4 1 0.79163500 0.40769900 0.00126500 1.0
V V5 1 0.79817000 0.59069300 0.51509300 1.0
V V6 1 0.70836500 0.90769900 0.99873500 1.0
V V7 1 0.70183000 0.09069300 0.48490700 1.0
V V8 1 0.29163500 0.90769900 0.00126500 1.0
V V9 1 0.29817000 0.09069300 0.51509300 1.0
Cu Cu10 1 0.00000000 0.91374100 0.50000000 1.0
Cu Cu11 1 0.50000000 0.41374100 0.50000000 1.0
O O12 1 0.39173250 0.41692050 0.14239900 1.0
O O13 1 0.15268800 0.23158000 0.97444700 1.0
O O14 1 0.38454900 0.58393300 0.57479900 1.0
O O15 1 0.13275400 0.50209000 0.19578500 1.0
O O16 1 0.84731200 0.23158000 0.02555300 1.0
O O17 1 0.14676100 0.49314100 0.69978900 1.0
O O18 1 0.86724600 0.50209000 0.80421500 1.0
O O19 1 0.14533300 0.77276000 0.46230900 1.0
O O20 1 0.85323900 0.49314100 0.30021100 1.0
O O21 1 0.60826750 0.41692050 0.85760100 1.0
O O22 1 0.85466700 0.77276000 0.53769100 1.0
O O23 1 0.61545100 0.58393300 0.42520100 1.0
O O24 1 0.89173250 0.91692050 0.14239900 1.0
O O25 1 0.65268800 0.73158000 0.97444700 1.0
O O26 1 0.88454900 0.08393300 0.57479900 1.0
O O27 1 0.63275400 0.00209000 0.19578500 1.0
O O28 1 0.34731200 0.73158000 0.02555300 1.0
O O29 1 0.64676100 0.99314100 0.69978900 1.0
O O30 1 0.36724600 0.00209000 0.80421500 1.0
O O31 1 0.64533300 0.27276000 0.46230900 1.0
O O32 1 0.35323900 0.99314100 0.30021100 1.0
O O33 1 0.10826750 0.91692050 0.85760100 1.0
O O34 1 0.35466700 0.27276000 0.53769100 1.0
O O35 1 0.11545100 0.08393300 0.42520100 1.0
|
8,872 | 43,511 |
mp-1025748
| -1.030444 | 0.9331 |
Mo2W(Se2S)2
| 0.072868 |
['Mo', 'S', 'Se', 'W']
|
# generated using pymatgen
data_Mo2W(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27415800
_cell_length_b 3.27415800
_cell_length_c 30.20016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2W(Se2S)2
_chemical_formula_sum 'Mo2 W1 Se4 S2'
_cell_volume 280.37492478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.76866500 1
Mo Mo1 1 0.00000000 0.00000000 0.23133500 1
W W2 1 0.33333300 0.66666700 0.00000000 1
Se Se3 1 0.33333300 0.66666700 0.71267900 1
Se Se4 1 0.33333300 0.66666700 0.17535200 1
Se Se5 1 0.33333300 0.66666700 0.82464800 1
Se Se6 1 0.33333300 0.66666700 0.28732100 1
S S7 1 0.00000000 0.00000000 0.05116100 1
S S8 1 0.00000000 0.00000000 0.94883900 1
| 187 | 187 |
# generated using pymatgen
data_Mo2W(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27415800
_cell_length_b 3.27415800
_cell_length_c 30.20016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2W(Se2S)2
_chemical_formula_sum 'Mo2 W1 Se4 S2'
_cell_volume 280.37492518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.76866500 1.0
Mo Mo1 1 0.00000000 0.00000000 0.23133500 1.0
W W2 1 0.33333333 0.66666667 0.00000000 1.0
Se Se3 1 0.33333333 0.66666667 0.71267900 1.0
Se Se4 1 0.33333333 0.66666667 0.17535200 1.0
Se Se5 1 0.33333333 0.66666667 0.82464800 1.0
Se Se6 1 0.33333333 0.66666667 0.28732100 1.0
S S7 1 0.00000000 0.00000000 0.05116100 1.0
S S8 1 0.00000000 0.00000000 0.94883900 1.0
|
8,873 | 12,214 |
mp-13538
| -1.514596 | 2.1778 |
KPrSiSe4
| 0 |
['K', 'Pr', 'Se', 'Si']
|
# generated using pymatgen
data_KPrSiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08219400
_cell_length_b 6.87010500
_cell_length_c 9.17922785
_cell_angle_alpha 72.41942893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrSiSe4
_chemical_formula_sum 'K2 Pr2 Si2 Se8'
_cell_volume 425.75897802
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29574700 0.76236600 0.93492300 1
K K1 1 0.79574700 0.23763400 0.06507700 1
Pr Pr2 1 0.30630600 0.72872500 0.44964400 1
Pr Pr3 1 0.80630600 0.27127500 0.55035600 1
Si Si4 1 0.77300000 0.71831600 0.67892700 1
Si Si5 1 0.27300000 0.28168400 0.32107300 1
Se Se6 1 0.03858000 0.52451100 0.27017300 1
Se Se7 1 0.27055400 0.08540900 0.16234000 1
Se Se8 1 0.77055400 0.91459100 0.83766000 1
Se Se9 1 0.54143500 0.47918300 0.28699000 1
Se Se10 1 0.04143500 0.52081700 0.71301000 1
Se Se11 1 0.22236800 0.08880900 0.56955500 1
Se Se12 1 0.72236800 0.91119100 0.43044500 1
Se Se13 1 0.53858000 0.47548900 0.72982700 1
| 4 | 4 |
# generated using pymatgen
data_KPrSiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87010500
_cell_length_b 7.08219400
_cell_length_c 9.17922785
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.58057107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrSiSe4
_chemical_formula_sum 'K2 Pr2 Si2 Se8'
_cell_volume 425.75897789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76236600 0.70425300 0.06507700 1.0
K K1 1 0.23763400 0.20425300 0.93492300 1.0
Pr Pr2 1 0.72872500 0.69369400 0.55035600 1.0
Pr Pr3 1 0.27127500 0.19369400 0.44964400 1.0
Si Si4 1 0.71831600 0.22700000 0.32107300 1.0
Si Si5 1 0.28168400 0.72700000 0.67892700 1.0
Se Se6 1 0.52451100 0.96142000 0.72982700 1.0
Se Se7 1 0.08540900 0.72944600 0.83766000 1.0
Se Se8 1 0.91459100 0.22944600 0.16234000 1.0
Se Se9 1 0.47918300 0.45856500 0.71301000 1.0
Se Se10 1 0.52081700 0.95856500 0.28699000 1.0
Se Se11 1 0.08880900 0.77763200 0.43044500 1.0
Se Se12 1 0.91119100 0.27763200 0.56955500 1.0
Se Se13 1 0.47548900 0.46142000 0.27017300 1.0
|
8,874 | 25,262 |
mp-1226510
| -0.841183 | 0 |
CeY2(AlPd)3
| 0.008752 |
['Al', 'Ce', 'Pd', 'Y']
|
# generated using pymatgen
data_CeY2(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19228920
_cell_length_b 7.19228920
_cell_length_c 4.03101700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.10832254
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeY2(AlPd)3
_chemical_formula_sum 'Ce1 Y2 Al3 Pd3'
_cell_volume 182.18475406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58120400 0.58120400 0.50000000 1
Y Y1 1 0.41629400 0.00061500 0.50000000 1
Y Y2 1 0.00061500 0.41629400 0.50000000 1
Al Al3 1 0.23480600 0.23480600 0.00000000 1
Al Al4 1 0.76206800 0.00238300 0.00000000 1
Al Al5 1 0.00238300 0.76206800 0.00000000 1
Pd Pd6 1 0.33607200 0.66633100 0.00000000 1
Pd Pd7 1 0.66633100 0.33607200 0.00000000 1
Pd Pd8 1 0.00012700 0.00012700 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_CeY2(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28900599
_cell_length_b 12.40106799
_cell_length_c 4.03101700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeY2(AlPd)3
_chemical_formula_sum 'Ce2 Y4 Al6 Pd6'
_cell_volume 364.36950764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58120400 0.00000000 0.50000000 1.0
Ce Ce1 1 0.08120400 0.50000000 0.50000000 1.0
Y Y2 1 0.20845450 0.20783950 0.50000000 1.0
Y Y3 1 0.20845450 0.79216050 0.50000000 1.0
Y Y4 1 0.70845450 0.70783950 0.50000000 1.0
Y Y5 1 0.70845450 0.29216050 0.50000000 1.0
Al Al6 1 0.23480600 0.00000000 0.00000000 1.0
Al Al7 1 0.38222550 0.37984250 0.00000000 1.0
Al Al8 1 0.38222550 0.62015750 0.00000000 1.0
Al Al9 1 0.73480600 0.50000000 0.00000000 1.0
Al Al10 1 0.88222550 0.87984250 0.00000000 1.0
Al Al11 1 0.88222550 0.12015750 0.00000000 1.0
Pd Pd12 1 0.50120150 0.83487050 0.00000000 1.0
Pd Pd13 1 0.50120150 0.16512950 0.00000000 1.0
Pd Pd14 1 0.00012700 0.00000000 0.50000000 1.0
Pd Pd15 1 0.00120150 0.33487050 0.00000000 1.0
Pd Pd16 1 0.00120150 0.66512950 0.00000000 1.0
Pd Pd17 1 0.50012700 0.50000000 0.50000000 1.0
|
8,875 | 10,715 |
mp-1776
| -1.596301 | 0.7736 |
UN2
| 0 |
['U', 'N']
|
# generated using pymatgen
data_UN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73242213
_cell_length_b 3.73242213
_cell_length_c 3.73242213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN2
_chemical_formula_sum 'U1 N2'
_cell_volume 36.76692170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
N N2 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_UN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27844200
_cell_length_b 5.27844200
_cell_length_c 5.27844200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN2
_chemical_formula_sum 'U4 N8'
_cell_volume 147.06768653
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
N N5 1 0.75000000 0.25000000 0.75000000 1.0
N N6 1 0.75000000 0.75000000 0.75000000 1.0
N N7 1 0.75000000 0.75000000 0.25000000 1.0
N N8 1 0.25000000 0.25000000 0.75000000 1.0
N N9 1 0.25000000 0.25000000 0.25000000 1.0
N N10 1 0.25000000 0.75000000 0.25000000 1.0
N N11 1 0.25000000 0.75000000 0.75000000 1.0
|
8,876 | 38,418 |
mp-756214
| -3.693791 | 5.1176 |
YAlO3
| 0.045807 |
['Y', 'Al', 'O']
|
# generated using pymatgen
data_YAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24649471
_cell_length_b 5.24649471
_cell_length_c 5.24649545
_cell_angle_alpha 60.84808332
_cell_angle_beta 60.84808332
_cell_angle_gamma 60.84808278
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlO3
_chemical_formula_sum 'Y2 Al2 O6'
_cell_volume 104.06847158
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75000000 0.17531400 0.32468600 1
O O5 1 0.17531400 0.32468600 0.75000000 1
O O6 1 0.67531400 0.25000000 0.82468600 1
O O7 1 0.32468600 0.75000000 0.17531400 1
O O8 1 0.82468600 0.67531400 0.25000000 1
O O9 1 0.25000000 0.82468600 0.67531400 1
| 167 | 167 |
# generated using pymatgen
data_YAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31360421
_cell_length_b 5.31360421
_cell_length_c 12.76825018
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlO3
_chemical_formula_sum 'Y6 Al6 O18'
_cell_volume 312.20540707
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.91666667 1.0
Y Y1 1 0.33333333 0.66666667 0.41666667 1.0
Y Y2 1 0.00000000 0.00000000 0.25000000 1.0
Y Y3 1 0.00000000 0.00000000 0.75000000 1.0
Y Y4 1 0.66666667 0.33333333 0.58333333 1.0
Y Y5 1 0.66666667 0.33333333 0.08333333 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.33333333 0.66666667 0.16666667 1.0
Al Al8 1 0.66666667 0.33333333 0.33333333 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.33333333 0.66666667 0.66666667 1.0
Al Al11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.66666667 0.75864733 0.08333333 1.0
O O13 1 0.09198067 0.33333333 0.08333333 1.0
O O14 1 0.42531400 0.42531400 0.25000000 1.0
O O15 1 0.24135267 0.90801933 0.08333333 1.0
O O16 1 0.57468600 0.00000000 0.25000000 1.0
O O17 1 0.00000000 0.57468600 0.25000000 1.0
O O18 1 0.33333333 0.09198067 0.41666667 1.0
O O19 1 0.75864733 0.66666667 0.41666667 1.0
O O20 1 0.09198067 0.75864733 0.58333333 1.0
O O21 1 0.90801933 0.24135267 0.41666667 1.0
O O22 1 0.24135267 0.33333333 0.58333333 1.0
O O23 1 0.66666667 0.90801933 0.58333333 1.0
O O24 1 0.00000000 0.42531400 0.75000000 1.0
O O25 1 0.42531400 0.00000000 0.75000000 1.0
O O26 1 0.75864733 0.09198067 0.91666667 1.0
O O27 1 0.57468600 0.57468600 0.75000000 1.0
O O28 1 0.90801933 0.66666667 0.91666667 1.0
O O29 1 0.33333333 0.24135267 0.91666667 1.0
|
8,877 | 9,123 |
mp-1189769
| -0.898841 | 0 |
DyGaPd2
| 0 |
['Dy', 'Ga', 'Pd']
|
# generated using pymatgen
data_DyGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60809900
_cell_length_b 7.16714900
_cell_length_c 7.40299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaPd2
_chemical_formula_sum 'Dy4 Ga4 Pd8'
_cell_volume 297.55662190
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.35081100 0.75000000 0.03200000 1
Dy Dy1 1 0.14918900 0.75000000 0.53200000 1
Dy Dy2 1 0.64918900 0.25000000 0.96800000 1
Dy Dy3 1 0.85081100 0.25000000 0.46800000 1
Ga Ga4 1 0.64787100 0.75000000 0.38282900 1
Ga Ga5 1 0.85212900 0.75000000 0.88282900 1
Ga Ga6 1 0.35212900 0.25000000 0.61717100 1
Ga Ga7 1 0.14787100 0.25000000 0.11717100 1
Pd Pd8 1 0.91208300 0.55078800 0.18064500 1
Pd Pd9 1 0.58791700 0.94921200 0.68064500 1
Pd Pd10 1 0.08791700 0.05078800 0.81935500 1
Pd Pd11 1 0.41208300 0.44921200 0.31935500 1
Pd Pd12 1 0.08791700 0.44921200 0.81935500 1
Pd Pd13 1 0.41208300 0.05078800 0.31935500 1
Pd Pd14 1 0.91208300 0.94921200 0.18064500 1
Pd Pd15 1 0.58791700 0.55078800 0.68064500 1
| 62 | 62 |
# generated using pymatgen
data_DyGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60809900
_cell_length_b 7.16714900
_cell_length_c 7.40299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaPd2
_chemical_formula_sum 'Dy4 Ga4 Pd8'
_cell_volume 297.55662190
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.35081100 0.75000000 0.96800000 1.0
Dy Dy1 1 0.14918900 0.75000000 0.46800000 1.0
Dy Dy2 1 0.64918900 0.25000000 0.03200000 1.0
Dy Dy3 1 0.85081100 0.25000000 0.53200000 1.0
Ga Ga4 1 0.64787100 0.75000000 0.61717100 1.0
Ga Ga5 1 0.85212900 0.75000000 0.11717100 1.0
Ga Ga6 1 0.35212900 0.25000000 0.38282900 1.0
Ga Ga7 1 0.14787100 0.25000000 0.88282900 1.0
Pd Pd8 1 0.91208300 0.55078800 0.81935500 1.0
Pd Pd9 1 0.58791700 0.94921200 0.31935500 1.0
Pd Pd10 1 0.08791700 0.05078800 0.18064500 1.0
Pd Pd11 1 0.41208300 0.44921200 0.68064500 1.0
Pd Pd12 1 0.08791700 0.44921200 0.18064500 1.0
Pd Pd13 1 0.41208300 0.05078800 0.68064500 1.0
Pd Pd14 1 0.91208300 0.94921200 0.81935500 1.0
Pd Pd15 1 0.58791700 0.55078800 0.31935500 1.0
|
8,878 | 40,889 |
mp-753704
| -2.627249 | 4.8911 |
WOF4
| 0.057324 |
['F', 'O', 'W']
|
# generated using pymatgen
data_WOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35215000
_cell_length_b 6.27633520
_cell_length_c 6.52784187
_cell_angle_alpha 102.25141970
_cell_angle_beta 95.15974909
_cell_angle_gamma 107.93499802
_symmetry_Int_Tables_number 1
_chemical_formula_structural WOF4
_chemical_formula_sum 'W2 O2 F8'
_cell_volume 201.01204845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.91378500 0.78207500 0.74787100 1
W W1 1 0.08621500 0.21792500 0.25212900 1
O O2 1 0.99516100 0.25735800 0.49971300 1
O O3 1 0.00483900 0.74264200 0.50028700 1
F F4 1 0.84470600 0.31932400 0.10446300 1
F F5 1 0.84297900 0.90129200 0.11035600 1
F F6 1 0.63886200 0.50529200 0.73098500 1
F F7 1 0.34343300 0.07544700 0.29360300 1
F F8 1 0.65656700 0.92455300 0.70639700 1
F F9 1 0.36113800 0.49470800 0.26901500 1
F F10 1 0.15702100 0.09870800 0.88964400 1
F F11 1 0.15529400 0.68067600 0.89553700 1
| 2 | 2 |
# generated using pymatgen
data_WOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35215000
_cell_length_b 6.27633520
_cell_length_c 6.52784187
_cell_angle_alpha 102.25141970
_cell_angle_beta 95.15974909
_cell_angle_gamma 107.93499802
_symmetry_Int_Tables_number 1
_chemical_formula_structural WOF4
_chemical_formula_sum 'W2 O2 F8'
_cell_volume 201.01204858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.91378500 0.78207500 0.74787100 1.0
W W1 1 0.08621500 0.21792500 0.25212900 1.0
O O2 1 0.99516100 0.25735800 0.49971300 1.0
O O3 1 0.00483900 0.74264200 0.50028700 1.0
F F4 1 0.84470600 0.31932400 0.10446300 1.0
F F5 1 0.84297900 0.90129200 0.11035600 1.0
F F6 1 0.63886200 0.50529200 0.73098500 1.0
F F7 1 0.34343300 0.07544700 0.29360300 1.0
F F8 1 0.65656700 0.92455300 0.70639700 1.0
F F9 1 0.36113800 0.49470800 0.26901500 1.0
F F10 1 0.15702100 0.09870800 0.88964400 1.0
F F11 1 0.15529400 0.68067600 0.89553700 1.0
|
8,879 | 30,510 |
mp-1025491
| -0.461714 | 0 |
TbGe3
| 0.020873 |
['Ge', 'Tb']
|
# generated using pymatgen
data_TbGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73423475
_cell_length_b 10.73423475
_cell_length_c 3.93901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.29502947
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGe3
_chemical_formula_sum 'Tb2 Ge6'
_cell_volume 167.85281508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08304800 0.91695200 0.25000000 1
Tb Tb1 1 0.91695200 0.08304800 0.75000000 1
Ge Ge2 1 0.80865300 0.19134700 0.25000000 1
Ge Ge3 1 0.19134700 0.80865300 0.75000000 1
Ge Ge4 1 0.69001800 0.30998200 0.25000000 1
Ge Ge5 1 0.30998200 0.69001800 0.75000000 1
Ge Ge6 1 0.46123900 0.53876100 0.25000000 1
Ge Ge7 1 0.53876100 0.46123900 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_TbGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04210600
_cell_length_b 21.08451000
_cell_length_c 3.93901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGe3
_chemical_formula_sum 'Tb4 Ge12'
_cell_volume 335.70563003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41695200 0.75000000 1.0
Tb Tb1 1 0.00000000 0.08304800 0.25000000 1.0
Tb Tb2 1 0.00000000 0.91695200 0.75000000 1.0
Tb Tb3 1 0.50000000 0.58304800 0.25000000 1.0
Ge Ge4 1 0.00000000 0.19134700 0.75000000 1.0
Ge Ge5 1 0.50000000 0.30865300 0.25000000 1.0
Ge Ge6 1 0.00000000 0.30998200 0.75000000 1.0
Ge Ge7 1 0.50000000 0.19001800 0.25000000 1.0
Ge Ge8 1 0.50000000 0.03876100 0.75000000 1.0
Ge Ge9 1 0.00000000 0.46123900 0.25000000 1.0
Ge Ge10 1 0.50000000 0.69134700 0.75000000 1.0
Ge Ge11 1 0.00000000 0.80865300 0.25000000 1.0
Ge Ge12 1 0.50000000 0.80998200 0.75000000 1.0
Ge Ge13 1 0.00000000 0.69001800 0.25000000 1.0
Ge Ge14 1 0.00000000 0.53876100 0.75000000 1.0
Ge Ge15 1 0.50000000 0.96123900 0.25000000 1.0
|
8,880 | 13,442 |
mp-864670
| -0.332108 | 0 |
Ta2VOs
| 0 |
['Ta', 'V', 'Os']
|
# generated using pymatgen
data_Ta2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48378956
_cell_length_b 4.48378956
_cell_length_c 4.48378956
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2VOs
_chemical_formula_sum 'Ta2 V1 Os1'
_cell_volume 63.74126309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Ta2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34103601
_cell_length_b 6.34103601
_cell_length_c 6.34103601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2VOs
_chemical_formula_sum 'Ta8 V4 Os4'
_cell_volume 254.96505313
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
V V8 1 0.00000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.50000000 1.0
V V10 1 0.50000000 0.00000000 0.50000000 1.0
V V11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,881 | 28,005 |
mp-1018663
| -2.043719 | 0 |
CeS2
| 0.01375 |
['Ce', 'S']
|
# generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08254000
_cell_length_b 4.08254000
_cell_length_c 7.58445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS2
_chemical_formula_sum 'Ce2 S4'
_cell_volume 126.41111909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.74264900 1
Ce Ce1 1 0.50000000 0.00000000 0.25735100 1
S S2 1 0.00000000 0.50000000 0.36435500 1
S S3 1 0.50000000 0.00000000 0.63564500 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
| 129 | 129 |
# generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08254000
_cell_length_b 4.08254000
_cell_length_c 7.58445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS2
_chemical_formula_sum 'Ce2 S4'
_cell_volume 126.41111909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.74264900 1.0
Ce Ce1 1 0.50000000 0.00000000 0.25735100 1.0
S S2 1 0.00000000 0.50000000 0.36435500 1.0
S S3 1 0.50000000 0.00000000 0.63564500 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.00000000 1.0
|
8,882 | 10,802 |
mp-31235
| -0.761947 | 0.2356 |
BaNaBi
| 0 |
['Ba', 'Na', 'Bi']
|
# generated using pymatgen
data_BaNaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74155191
_cell_length_b 8.74155191
_cell_length_c 5.16790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999934
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 341.99662326
_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
Ba Ba0 1 0.41758700 0.00000000 0.00000000 1
Ba Ba1 1 0.58241300 0.58241300 0.00000000 1
Ba Ba2 1 0.00000000 0.41758700 0.00000000 1
Na Na3 1 0.76000700 0.00000000 0.50000000 1
Na Na4 1 0.00000000 0.76000700 0.50000000 1
Na Na5 1 0.23999300 0.23999300 0.50000000 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.33333300 0.66666700 0.50000000 1
Bi Bi8 1 0.66666700 0.33333300 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_BaNaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74155191
_cell_length_b 8.74155191
_cell_length_c 5.16790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 341.99662075
_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
Ba Ba0 1 0.41758700 0.00000000 0.00000000 1.0
Ba Ba1 1 0.58241300 0.58241300 0.00000000 1.0
Ba Ba2 1 0.00000000 0.41758700 0.00000000 1.0
Na Na3 1 0.76000700 0.00000000 0.50000000 1.0
Na Na4 1 0.00000000 0.76000700 0.50000000 1.0
Na Na5 1 0.23999300 0.23999300 0.50000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.50000000 1.0
Bi Bi8 1 0.66666667 0.33333333 0.50000000 1.0
|
8,883 | 43,617 |
mp-1183084
| 0.072308 | 0 |
Ac3Tm
| 0.072308 |
['Ac', 'Tm']
|
# generated using pymatgen
data_Ac3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67904602
_cell_length_b 6.67904602
_cell_length_c 6.67904602
_cell_angle_alpha 131.49136498
_cell_angle_beta 131.49136498
_cell_angle_gamma 71.03355672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Tm
_chemical_formula_sum 'Ac3 Tm1'
_cell_volume 163.69414660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ac Ac1 1 0.25000000 0.75000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Ac3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48733800
_cell_length_b 5.48733800
_cell_length_c 10.87275799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Tm
_chemical_formula_sum 'Ac6 Tm2'
_cell_volume 327.38829254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.75000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac3 1 0.00000000 0.50000000 0.25000000 1.0
Ac Ac4 1 0.50000000 0.00000000 0.25000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.50000000 1.0
|
8,884 | 12,485 |
mp-972524
| -0.549391 | 0 |
SmSiAg
| 0 |
['Ag', 'Si', 'Sm']
|
# generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18734804
_cell_length_b 7.18734804
_cell_length_c 4.26889900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiAg
_chemical_formula_sum 'Sm3 Si3 Ag3'
_cell_volume 190.97822874
_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 0.58414800 0.00000000 0.00000000 1
Sm Sm1 1 0.41585200 0.41585200 0.00000000 1
Sm Sm2 1 0.00000000 0.58414800 0.00000000 1
Si Si3 1 0.66666700 0.33333300 0.50000000 1
Si Si4 1 0.33333300 0.66666700 0.50000000 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
Ag Ag6 1 0.24878900 0.00000000 0.50000000 1
Ag Ag7 1 0.00000000 0.24878900 0.50000000 1
Ag Ag8 1 0.75121100 0.75121100 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18734804
_cell_length_b 7.18734804
_cell_length_c 4.26889900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiAg
_chemical_formula_sum 'Sm3 Si3 Ag3'
_cell_volume 190.97822945
_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 0.58414800 0.00000000 0.00000000 1.0
Sm Sm1 1 0.41585200 0.41585200 0.00000000 1.0
Sm Sm2 1 0.00000000 0.58414800 0.00000000 1.0
Si Si3 1 0.66666667 0.33333333 0.50000000 1.0
Si Si4 1 0.33333333 0.66666667 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.24878900 0.00000000 0.50000000 1.0
Ag Ag7 1 0.00000000 0.24878900 0.50000000 1.0
Ag Ag8 1 0.75121100 0.75121100 0.50000000 1.0
|
8,885 | 19,671 |
mp-1217975
| -0.836895 | 0 |
Ta3TiB4
| 0 |
['B', 'Ta', 'Ti']
|
# generated using pymatgen
data_Ta3TiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14260000
_cell_length_b 3.28207400
_cell_length_c 8.68948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3TiB4
_chemical_formula_sum 'Ta3 Ti1 B4'
_cell_volume 89.62550438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.50000000 0.64560400 1
Ta Ta1 1 0.50000000 0.50000000 0.35088000 1
Ta Ta2 1 0.50000000 0.00000000 0.85685700 1
Ti Ti3 1 0.00000000 0.00000000 0.14470300 1
B B4 1 0.00000000 0.00000000 0.43828500 1
B B5 1 0.00000000 0.50000000 0.94422000 1
B B6 1 0.50000000 0.50000000 0.06086200 1
B B7 1 0.50000000 0.00000000 0.55859000 1
| 25 | 25 |
# generated using pymatgen
data_Ta3TiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14260000
_cell_length_b 3.28207400
_cell_length_c 8.68948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3TiB4
_chemical_formula_sum 'Ta3 Ti1 B4'
_cell_volume 89.62550438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.50000000 0.64560400 1.0
Ta Ta1 1 0.50000000 0.50000000 0.35088000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.85685700 1.0
Ti Ti3 1 0.00000000 0.00000000 0.14470300 1.0
B B4 1 0.00000000 0.00000000 0.43828500 1.0
B B5 1 0.00000000 0.50000000 0.94422000 1.0
B B6 1 0.50000000 0.50000000 0.06086200 1.0
B B7 1 0.50000000 0.00000000 0.55859000 1.0
|
8,886 | 8,209 |
mp-14025
| -1.595996 | 0 |
Zr2CuS4
| 0 |
['Cu', 'S', 'Zr']
|
# generated using pymatgen
data_Zr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38790256
_cell_length_b 7.38790256
_cell_length_c 7.38790256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuS4
_chemical_formula_sum 'Zr4 Cu2 S8'
_cell_volume 285.13365357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.12500000 1
Zr Zr1 1 0.12500000 0.12500000 0.12500000 1
Zr Zr2 1 0.12500000 0.62500000 0.12500000 1
Zr Zr3 1 0.12500000 0.12500000 0.62500000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.37362000 0.37362000 0.37362000 1
S S7 1 0.37086100 0.87638000 0.87638000 1
S S8 1 0.87638000 0.87638000 0.37086100 1
S S9 1 0.87638000 0.37086100 0.87638000 1
S S10 1 0.37362000 0.37362000 0.87913900 1
S S11 1 0.37362000 0.87913900 0.37362000 1
S S12 1 0.87638000 0.87638000 0.87638000 1
S S13 1 0.87913900 0.37362000 0.37362000 1
| 227 | 227 |
# generated using pymatgen
data_Zr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44807200
_cell_length_b 10.44807200
_cell_length_c 10.44807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuS4
_chemical_formula_sum 'Zr16 Cu8 S32'
_cell_volume 1140.53461356
_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
Zr Zr0 1 0.37500000 0.12500000 0.87500000 1.0
Zr Zr1 1 0.12500000 0.12500000 0.62500000 1.0
Zr Zr2 1 0.37500000 0.37500000 0.62500000 1.0
Zr Zr3 1 0.12500000 0.37500000 0.87500000 1.0
Zr Zr4 1 0.37500000 0.62500000 0.37500000 1.0
Zr Zr5 1 0.12500000 0.62500000 0.12500000 1.0
Zr Zr6 1 0.37500000 0.87500000 0.12500000 1.0
Zr Zr7 1 0.12500000 0.87500000 0.37500000 1.0
Zr Zr8 1 0.87500000 0.12500000 0.37500000 1.0
Zr Zr9 1 0.62500000 0.12500000 0.12500000 1.0
Zr Zr10 1 0.87500000 0.37500000 0.12500000 1.0
Zr Zr11 1 0.62500000 0.37500000 0.37500000 1.0
Zr Zr12 1 0.87500000 0.62500000 0.87500000 1.0
Zr Zr13 1 0.62500000 0.62500000 0.62500000 1.0
Zr Zr14 1 0.87500000 0.87500000 0.62500000 1.0
Zr Zr15 1 0.62500000 0.87500000 0.87500000 1.0
Cu Cu16 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
S S24 1 0.37362000 0.37362000 0.87362000 1.0
S S25 1 0.12362000 0.37638000 0.12362000 1.0
S S26 1 0.37638000 0.12362000 0.12362000 1.0
S S27 1 0.12362000 0.12362000 0.37638000 1.0
S S28 1 0.37362000 0.62638000 0.12638000 1.0
S S29 1 0.12638000 0.12638000 0.87362000 1.0
S S30 1 0.37638000 0.37638000 0.37638000 1.0
S S31 1 0.12638000 0.87362000 0.12638000 1.0
S S32 1 0.37362000 0.87362000 0.37362000 1.0
S S33 1 0.12362000 0.87638000 0.62362000 1.0
S S34 1 0.37638000 0.62362000 0.62362000 1.0
S S35 1 0.12362000 0.62362000 0.87638000 1.0
S S36 1 0.37362000 0.12638000 0.62638000 1.0
S S37 1 0.12638000 0.62638000 0.37362000 1.0
S S38 1 0.37638000 0.87638000 0.87638000 1.0
S S39 1 0.12638000 0.37362000 0.62638000 1.0
S S40 1 0.87362000 0.37362000 0.37362000 1.0
S S41 1 0.62362000 0.37638000 0.62362000 1.0
S S42 1 0.87638000 0.12362000 0.62362000 1.0
S S43 1 0.62362000 0.12362000 0.87638000 1.0
S S44 1 0.87362000 0.62638000 0.62638000 1.0
S S45 1 0.62638000 0.12638000 0.37362000 1.0
S S46 1 0.87638000 0.37638000 0.87638000 1.0
S S47 1 0.62638000 0.87362000 0.62638000 1.0
S S48 1 0.87362000 0.87362000 0.87362000 1.0
S S49 1 0.62362000 0.87638000 0.12362000 1.0
S S50 1 0.87638000 0.62362000 0.12362000 1.0
S S51 1 0.62362000 0.62362000 0.37638000 1.0
S S52 1 0.87362000 0.12638000 0.12638000 1.0
S S53 1 0.62638000 0.62638000 0.87362000 1.0
S S54 1 0.87638000 0.87638000 0.37638000 1.0
S S55 1 0.62638000 0.37362000 0.12638000 1.0
|
8,887 | 18,947 |
mp-864936
| -0.268854 | 0 |
MnGeRu2
| 0 |
['Mn', 'Ge', 'Ru']
|
# generated using pymatgen
data_MnGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25171004
_cell_length_b 4.25171004
_cell_length_c 4.25171004
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGeRu2
_chemical_formula_sum 'Mn1 Ge1 Ru2'
_cell_volume 54.34704281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_MnGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01282600
_cell_length_b 6.01282600
_cell_length_c 6.01282600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGeRu2
_chemical_formula_sum 'Mn4 Ge4 Ru8'
_cell_volume 217.38817142
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,888 | 8,673 |
mp-1212662
| -1.979614 | 2.6767 |
GaClO
| 0 |
['Cl', 'Ga', 'O']
|
# generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13710800
_cell_length_b 5.76935600
_cell_length_c 8.38214800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaClO
_chemical_formula_sum 'Ga4 Cl4 O4'
_cell_volume 248.42846675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.98769800 0.08573600 0.10445300 1
Ga Ga1 1 0.48769800 0.91426400 0.89554700 1
Ga Ga2 1 0.98769800 0.58573600 0.89554700 1
Ga Ga3 1 0.48769800 0.41426400 0.10445300 1
Cl Cl4 1 0.10532200 0.99448300 0.33871100 1
Cl Cl5 1 0.60532200 0.00551700 0.66128900 1
Cl Cl6 1 0.10532200 0.49448300 0.66128900 1
Cl Cl7 1 0.60532200 0.50551700 0.33871100 1
O O8 1 0.13598000 0.37801300 0.04794400 1
O O9 1 0.63598000 0.62198700 0.95205600 1
O O10 1 0.13598000 0.87801300 0.95205600 1
O O11 1 0.63598000 0.12198700 0.04794400 1
| 29 | 29 |
# generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13710800
_cell_length_b 5.76935600
_cell_length_c 8.38214800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaClO
_chemical_formula_sum 'Ga4 Cl4 O4'
_cell_volume 248.42846675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.98769800 0.08573600 0.10445300 1.0
Ga Ga1 1 0.48769800 0.91426400 0.89554700 1.0
Ga Ga2 1 0.98769800 0.58573600 0.89554700 1.0
Ga Ga3 1 0.48769800 0.41426400 0.10445300 1.0
Cl Cl4 1 0.10532200 0.99448300 0.33871100 1.0
Cl Cl5 1 0.60532200 0.00551700 0.66128900 1.0
Cl Cl6 1 0.10532200 0.49448300 0.66128900 1.0
Cl Cl7 1 0.60532200 0.50551700 0.33871100 1.0
O O8 1 0.13598000 0.37801300 0.04794400 1.0
O O9 1 0.63598000 0.62198700 0.95205600 1.0
O O10 1 0.13598000 0.87801300 0.95205600 1.0
O O11 1 0.63598000 0.12198700 0.04794400 1.0
|
8,889 | 37,439 |
mp-763901
| -2.336573 | 3.2576 |
NaVO3
| 0.043013 |
['Na', 'O', 'V']
|
# generated using pymatgen
data_NaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81697393
_cell_length_b 7.81697393
_cell_length_c 7.81697393
_cell_angle_alpha 133.04275797
_cell_angle_beta 106.85433729
_cell_angle_gamma 91.57677775
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVO3
_chemical_formula_sum 'Na4 V4 O12'
_cell_volume 316.27260230
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70718900 0.75000000 0.45718900 1
Na Na1 1 0.29281100 0.75000000 0.04281100 1
Na Na2 1 0.29281100 0.25000000 0.54281100 1
Na Na3 1 0.70718900 0.25000000 0.95718900 1
V V4 1 0.13537500 0.21992400 0.91545100 1
V V5 1 0.30447400 0.71992400 0.58454900 1
V V6 1 0.69552600 0.28007600 0.41545100 1
V V7 1 0.86462500 0.78007600 0.08454900 1
O O8 1 0.16893200 0.91893200 0.75000000 1
O O9 1 0.16893200 0.41893200 0.25000000 1
O O10 1 0.59999700 0.34609300 0.25390400 1
O O11 1 0.26651200 0.37303100 0.89348100 1
O O12 1 0.09218900 0.84609300 0.24609600 1
O O13 1 0.47955000 0.87303100 0.60651900 1
O O14 1 0.52045000 0.12696900 0.39348100 1
O O15 1 0.90781100 0.15390700 0.75390400 1
O O16 1 0.73348800 0.62696900 0.10651900 1
O O17 1 0.40000300 0.65390700 0.74609600 1
O O18 1 0.83106800 0.58106800 0.75000000 1
O O19 1 0.83106800 0.08106800 0.25000000 1
| 72 | 72 |
# generated using pymatgen
data_NaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22867200
_cell_length_b 9.31539600
_cell_length_c 10.90171400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVO3
_chemical_formula_sum 'Na8 V8 O24'
_cell_volume 632.54520474
_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
Na Na0 1 0.75000000 0.70718900 0.00000000 1.0
Na Na1 1 0.75000000 0.29281100 0.00000000 1.0
Na Na2 1 0.25000000 0.29281100 0.00000000 1.0
Na Na3 1 0.25000000 0.70718900 0.00000000 1.0
Na Na4 1 0.25000000 0.20718900 0.50000000 1.0
Na Na5 1 0.25000000 0.79281100 0.50000000 1.0
Na Na6 1 0.75000000 0.79281100 0.50000000 1.0
Na Na7 1 0.75000000 0.20718900 0.50000000 1.0
V V8 1 0.50000000 0.41545100 0.71992400 1.0
V V9 1 0.00000000 0.58454900 0.71992400 1.0
V V10 1 0.00000000 0.41545100 0.28007600 1.0
V V11 1 0.50000000 0.58454900 0.28007600 1.0
V V12 1 0.00000000 0.91545100 0.21992400 1.0
V V13 1 0.50000000 0.08454900 0.21992400 1.0
V V14 1 0.50000000 0.91545100 0.78007600 1.0
V V15 1 0.00000000 0.08454900 0.78007600 1.0
O O16 1 0.25000000 0.50000000 0.66893200 1.0
O O17 1 0.75000000 0.50000000 0.66893200 1.0
O O18 1 0.50000000 0.75390400 0.84609300 1.0
O O19 1 0.50000000 0.39348100 0.87303100 1.0
O O20 1 0.00000000 0.24609600 0.84609300 1.0
O O21 1 0.00000000 0.60651900 0.87303100 1.0
O O22 1 0.00000000 0.39348100 0.12696900 1.0
O O23 1 0.00000000 0.75390400 0.15390700 1.0
O O24 1 0.50000000 0.60651900 0.12696900 1.0
O O25 1 0.50000000 0.24609600 0.15390700 1.0
O O26 1 0.25000000 0.50000000 0.33106800 1.0
O O27 1 0.75000000 0.50000000 0.33106800 1.0
O O28 1 0.75000000 0.00000000 0.16893200 1.0
O O29 1 0.25000000 0.00000000 0.16893200 1.0
O O30 1 0.00000000 0.25390400 0.34609300 1.0
O O31 1 0.00000000 0.89348100 0.37303100 1.0
O O32 1 0.50000000 0.74609600 0.34609300 1.0
O O33 1 0.50000000 0.10651900 0.37303100 1.0
O O34 1 0.50000000 0.89348100 0.62696900 1.0
O O35 1 0.50000000 0.25390400 0.65390700 1.0
O O36 1 0.00000000 0.10651900 0.62696900 1.0
O O37 1 0.00000000 0.74609600 0.65390700 1.0
O O38 1 0.75000000 0.00000000 0.83106800 1.0
O O39 1 0.25000000 0.00000000 0.83106800 1.0
|
8,890 | 36,280 |
mp-1287570
| -2.41018 | 1.2702 |
CaMn2O4
| 0.037722 |
['Ca', 'Mn', 'O']
|
# generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91839286
_cell_length_b 6.64647887
_cell_length_c 5.91839769
_cell_angle_alpha 116.40867015
_cell_angle_beta 90.05952085
_cell_angle_gamma 116.40845069
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2O4
_chemical_formula_sum 'Ca2 Mn4 O8'
_cell_volume 180.92546310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62501100 0.74999400 0.37499600 1
Ca Ca1 1 0.37500500 0.24999400 0.62499700 1
Mn Mn2 1 0.99995900 0.49990400 0.49998800 1
Mn Mn3 1 0.00008400 0.00011200 0.00003500 1
Mn Mn4 1 0.99989900 0.50008800 0.00006100 1
Mn Mn5 1 0.49997300 0.99995000 0.99995700 1
O O6 1 0.79859700 0.52992700 0.76529600 1
O O7 1 0.23535300 0.97006300 0.76867500 1
O O8 1 0.23471000 0.97006200 0.20140800 1
O O9 1 0.20142300 0.47006500 0.23469700 1
O O10 1 0.76869100 0.47006700 0.23533900 1
O O11 1 0.76465900 0.02992400 0.23131700 1
O O12 1 0.23133000 0.52992400 0.76464900 1
O O13 1 0.76530400 0.02992500 0.79858500 1
| 141 | 141 |
# generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91839527
_cell_length_b 5.91839527
_cell_length_c 10.33051537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2O4
_chemical_formula_sum 'Ca4 Mn8 O16'
_cell_volume 361.85112121
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn4 1 0.50000000 0.25000000 0.62500000 1.0
Mn Mn5 1 0.75000000 0.00000000 0.87500000 1.0
Mn Mn6 1 0.50000000 0.75000000 0.62500000 1.0
Mn Mn7 1 0.75000000 0.50000000 0.37500000 1.0
Mn Mn8 1 0.00000000 0.75000000 0.12500000 1.0
Mn Mn9 1 0.25000000 0.50000000 0.37500000 1.0
Mn Mn10 1 0.00000000 0.25000000 0.12500000 1.0
Mn Mn11 1 0.25000000 0.00000000 0.87500000 1.0
O O12 1 0.28362300 0.50000000 0.61003050 1.0
O O13 1 0.50000000 0.28362300 0.38996950 1.0
O O14 1 0.50000000 0.71637700 0.38996950 1.0
O O15 1 0.71637700 0.00000000 0.63996950 1.0
O O16 1 0.28362300 0.00000000 0.63996950 1.0
O O17 1 0.50000000 0.21637700 0.86003050 1.0
O O18 1 0.71637700 0.50000000 0.61003050 1.0
O O19 1 0.50000000 0.78362300 0.86003050 1.0
O O20 1 0.78362300 0.00000000 0.11003050 1.0
O O21 1 0.00000000 0.78362300 0.88996950 1.0
O O22 1 0.00000000 0.21637700 0.88996950 1.0
O O23 1 0.21637700 0.50000000 0.13996950 1.0
O O24 1 0.78362300 0.50000000 0.13996950 1.0
O O25 1 0.00000000 0.71637700 0.36003050 1.0
O O26 1 0.21637700 0.00000000 0.11003050 1.0
O O27 1 0.00000000 0.28362300 0.36003050 1.0
|
8,891 | 1,230 |
mp-1224475
| -0.872783 | 0 |
HfPt4
| 0 |
['Hf', 'Pt']
|
# generated using pymatgen
data_HfPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01669600
_cell_length_b 4.01669600
_cell_length_c 20.17799100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPt4
_chemical_formula_sum 'Hf4 Pt16'
_cell_volume 325.54861465
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.19658000 1
Hf Hf1 1 0.00000000 0.00000000 0.39944700 1
Hf Hf2 1 0.00000000 0.00000000 0.60055300 1
Hf Hf3 1 0.00000000 0.00000000 0.80342000 1
Pt Pt4 1 0.50000000 0.50000000 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.20037300 1
Pt Pt6 1 0.50000000 0.50000000 0.40021600 1
Pt Pt7 1 0.50000000 0.50000000 0.59978400 1
Pt Pt8 1 0.50000000 0.50000000 0.79962700 1
Pt Pt9 1 0.50000000 0.00000000 0.10143800 1
Pt Pt10 1 0.50000000 0.00000000 0.30037600 1
Pt Pt11 1 0.50000000 0.00000000 0.50000000 1
Pt Pt12 1 0.50000000 0.00000000 0.69962400 1
Pt Pt13 1 0.50000000 0.00000000 0.89856200 1
Pt Pt14 1 0.00000000 0.50000000 0.10143800 1
Pt Pt15 1 0.00000000 0.50000000 0.30037600 1
Pt Pt16 1 0.00000000 0.50000000 0.50000000 1
Pt Pt17 1 0.00000000 0.50000000 0.69962400 1
Pt Pt18 1 0.00000000 0.50000000 0.89856200 1
Pt Pt19 1 0.00000000 0.00000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_HfPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01669600
_cell_length_b 4.01669600
_cell_length_c 20.17799100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPt4
_chemical_formula_sum 'Hf4 Pt16'
_cell_volume 325.54861465
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.19658000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.39944700 1.0
Hf Hf2 1 0.00000000 0.00000000 0.60055300 1.0
Hf Hf3 1 0.00000000 0.00000000 0.80342000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.20037300 1.0
Pt Pt6 1 0.50000000 0.50000000 0.40021600 1.0
Pt Pt7 1 0.50000000 0.50000000 0.59978400 1.0
Pt Pt8 1 0.50000000 0.50000000 0.79962700 1.0
Pt Pt9 1 0.50000000 0.00000000 0.10143800 1.0
Pt Pt10 1 0.50000000 0.00000000 0.30037600 1.0
Pt Pt11 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt12 1 0.50000000 0.00000000 0.69962400 1.0
Pt Pt13 1 0.50000000 0.00000000 0.89856200 1.0
Pt Pt14 1 0.00000000 0.50000000 0.10143800 1.0
Pt Pt15 1 0.00000000 0.50000000 0.30037600 1.0
Pt Pt16 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt17 1 0.00000000 0.50000000 0.69962400 1.0
Pt Pt18 1 0.00000000 0.50000000 0.89856200 1.0
Pt Pt19 1 0.00000000 0.00000000 0.00000000 1.0
|
8,892 | 5,879 |
mp-568695
| -0.499417 | 0 |
CaCdSn
| 0 |
['Ca', 'Cd', 'Sn']
|
# generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72716595
_cell_length_b 7.72716595
_cell_length_c 4.72513300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdSn
_chemical_formula_sum 'Ca3 Cd3 Sn3'
_cell_volume 244.33470030
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.57757100 0.50000000 1
Ca Ca1 1 0.57757100 0.00000000 0.50000000 1
Ca Ca2 1 0.42242900 0.42242900 0.50000000 1
Cd Cd3 1 0.25309000 0.00000000 0.00000000 1
Cd Cd4 1 0.74691000 0.74691000 0.00000000 1
Cd Cd5 1 0.00000000 0.25309000 0.00000000 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72716595
_cell_length_b 7.72716595
_cell_length_c 4.72513300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdSn
_chemical_formula_sum 'Ca3 Cd3 Sn3'
_cell_volume 244.33469915
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.57757100 0.50000000 1.0
Ca Ca1 1 0.57757100 0.00000000 0.50000000 1.0
Ca Ca2 1 0.42242900 0.42242900 0.50000000 1.0
Cd Cd3 1 0.25309000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.74691000 0.74691000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.25309000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.00000000 1.0
|
8,893 | 763 |
mp-1105802
| -0.7342 | 0 |
CaGe2Pt
| 0 |
['Ca', 'Ge', 'Pt']
|
# generated using pymatgen
data_CaGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49796702
_cell_length_b 9.49796702
_cell_length_c 9.49796702
_cell_angle_alpha 152.66285527
_cell_angle_beta 123.76883212
_cell_angle_gamma 63.63018723
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2Pt
_chemical_formula_sum 'Ca4 Ge8 Pt4'
_cell_volume 324.31825734
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25866900 0.00000000 0.25866900 1
Ca Ca1 1 0.74133100 0.00000000 0.74133100 1
Ca Ca2 1 0.29633800 0.79633800 0.50000000 1
Ca Ca3 1 0.70366200 0.20366200 0.50000000 1
Ge Ge4 1 0.92110400 0.42110400 0.50000000 1
Ge Ge5 1 0.07889600 0.57889600 0.50000000 1
Ge Ge6 1 0.42447300 0.42447300 0.00000000 1
Ge Ge7 1 0.57552700 0.57552700 0.00000000 1
Ge Ge8 1 0.04663400 0.19494200 0.85169200 1
Ge Ge9 1 0.95336600 0.80505800 0.14830800 1
Ge Ge10 1 0.34325000 0.19494200 0.14830800 1
Ge Ge11 1 0.65675000 0.80505800 0.85169200 1
Pt Pt12 1 0.10377800 0.35128400 0.75249500 1
Pt Pt13 1 0.89622200 0.64871600 0.24750500 1
Pt Pt14 1 0.59878900 0.35128400 0.24750500 1
Pt Pt15 1 0.40121100 0.64871600 0.75249500 1
| 71 | 71 |
# generated using pymatgen
data_CaGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48883800
_cell_length_b 8.95186800
_cell_length_c 16.14186801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2Pt
_chemical_formula_sum 'Ca8 Ge16 Pt8'
_cell_volume 648.63651542
_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
Ca Ca0 1 0.00000000 0.25866900 0.00000000 1.0
Ca Ca1 1 0.00000000 0.74133100 0.00000000 1.0
Ca Ca2 1 0.00000000 0.50000000 0.20366200 1.0
Ca Ca3 1 0.50000000 0.00000000 0.29633800 1.0
Ca Ca4 1 0.50000000 0.75866900 0.50000000 1.0
Ca Ca5 1 0.50000000 0.24133100 0.50000000 1.0
Ca Ca6 1 0.50000000 0.00000000 0.70366200 1.0
Ca Ca7 1 0.00000000 0.50000000 0.79633800 1.0
Ge Ge8 1 0.50000000 0.00000000 0.07889600 1.0
Ge Ge9 1 0.00000000 0.50000000 0.42110400 1.0
Ge Ge10 1 0.50000000 0.50000000 0.07552700 1.0
Ge Ge11 1 0.00000000 0.00000000 0.42447300 1.0
Ge Ge12 1 0.50000000 0.35169200 0.30505800 1.0
Ge Ge13 1 0.00000000 0.14830800 0.19494200 1.0
Ge Ge14 1 0.50000000 0.64830800 0.30505800 1.0
Ge Ge15 1 0.00000000 0.85169200 0.19494200 1.0
Ge Ge16 1 0.00000000 0.50000000 0.57889600 1.0
Ge Ge17 1 0.50000000 0.00000000 0.92110400 1.0
Ge Ge18 1 0.00000000 0.00000000 0.57552700 1.0
Ge Ge19 1 0.50000000 0.50000000 0.92447300 1.0
Ge Ge20 1 0.00000000 0.85169200 0.80505800 1.0
Ge Ge21 1 0.50000000 0.64830800 0.69494200 1.0
Ge Ge22 1 0.00000000 0.14830800 0.80505800 1.0
Ge Ge23 1 0.50000000 0.35169200 0.69494200 1.0
Pt Pt24 1 0.50000000 0.25249450 0.14871650 1.0
Pt Pt25 1 0.00000000 0.24750550 0.35128350 1.0
Pt Pt26 1 0.50000000 0.74750550 0.14871650 1.0
Pt Pt27 1 0.00000000 0.75249450 0.35128350 1.0
Pt Pt28 1 0.00000000 0.75249450 0.64871650 1.0
Pt Pt29 1 0.50000000 0.74750550 0.85128350 1.0
Pt Pt30 1 0.00000000 0.24750550 0.64871650 1.0
Pt Pt31 1 0.50000000 0.25249450 0.85128350 1.0
|
8,894 | 34,220 |
mp-1220270
| 0.03175 | 0 |
Nd2Tm
| 0.03175 |
['Nd', 'Tm']
|
# generated using pymatgen
data_Nd2Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15636492
_cell_length_b 9.15636492
_cell_length_c 9.15636483
_cell_angle_alpha 22.72698340
_cell_angle_beta 22.72698340
_cell_angle_gamma 22.72698173
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Tm
_chemical_formula_sum 'Nd2 Tm1'
_cell_volume 100.52983595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77461300 0.77461300 0.77461300 1
Nd Nd1 1 0.22538700 0.22538700 0.22538700 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_Nd2Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60820612
_cell_length_b 3.60820612
_cell_length_c 26.74871412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Tm
_chemical_formula_sum 'Nd6 Tm3'
_cell_volume 301.58950114
_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
Nd Nd0 1 0.00000000 0.00000000 0.77461300 1.0
Nd Nd1 1 0.33333333 0.66666667 0.89205367 1.0
Nd Nd2 1 0.66666667 0.33333333 0.10794633 1.0
Nd Nd3 1 0.00000000 0.00000000 0.22538700 1.0
Nd Nd4 1 0.33333333 0.66666667 0.44127967 1.0
Nd Nd5 1 0.66666667 0.33333333 0.55872033 1.0
Tm Tm6 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm7 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm8 1 0.33333333 0.66666667 0.66666667 1.0
|
8,895 | 36,999 |
mp-1001600
| -0.193336 | 0 |
HfB12
| 0.04156 |
['B', 'Hf']
|
# generated using pymatgen
data_HfB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22156073
_cell_length_b 5.22156073
_cell_length_c 5.22156073
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfB12
_chemical_formula_sum 'Hf1 B12'
_cell_volume 100.66673949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.83929000 0.50000000 1
B B2 1 0.83929000 0.50000000 0.50000000 1
B B3 1 0.50000000 0.83929000 0.16071000 1
B B4 1 0.16071000 0.50000000 0.83929000 1
B B5 1 0.83929000 0.50000000 0.16071000 1
B B6 1 0.50000000 0.50000000 0.83929000 1
B B7 1 0.16071000 0.83929000 0.50000000 1
B B8 1 0.50000000 0.16071000 0.83929000 1
B B9 1 0.50000000 0.50000000 0.16071000 1
B B10 1 0.83929000 0.16071000 0.50000000 1
B B11 1 0.16071000 0.50000000 0.50000000 1
B B12 1 0.50000000 0.16071000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_HfB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38440200
_cell_length_b 7.38440200
_cell_length_c 7.38440200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfB12
_chemical_formula_sum 'Hf4 B48'
_cell_volume 402.66695816
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.66964500 0.16964500 0.00000000 1.0
B B5 1 0.66964500 0.00000000 0.16964500 1.0
B B6 1 0.66964500 0.00000000 0.83035500 1.0
B B7 1 0.83035500 0.66964500 0.00000000 1.0
B B8 1 0.66964500 0.83035500 0.00000000 1.0
B B9 1 0.00000000 0.66964500 0.16964500 1.0
B B10 1 0.00000000 0.66964500 0.83035500 1.0
B B11 1 0.83035500 0.50000000 0.16964500 1.0
B B12 1 0.00000000 0.33035500 0.83035500 1.0
B B13 1 0.00000000 0.33035500 0.16964500 1.0
B B14 1 0.83035500 0.50000000 0.83035500 1.0
B B15 1 0.83035500 0.33035500 0.00000000 1.0
B B16 1 0.66964500 0.66964500 0.50000000 1.0
B B17 1 0.66964500 0.50000000 0.66964500 1.0
B B18 1 0.66964500 0.50000000 0.33035500 1.0
B B19 1 0.83035500 0.16964500 0.50000000 1.0
B B20 1 0.66964500 0.33035500 0.50000000 1.0
B B21 1 0.00000000 0.16964500 0.66964500 1.0
B B22 1 0.00000000 0.16964500 0.33035500 1.0
B B23 1 0.83035500 0.00000000 0.66964500 1.0
B B24 1 0.00000000 0.83035500 0.33035500 1.0
B B25 1 0.00000000 0.83035500 0.66964500 1.0
B B26 1 0.83035500 0.00000000 0.33035500 1.0
B B27 1 0.83035500 0.83035500 0.50000000 1.0
B B28 1 0.16964500 0.16964500 0.50000000 1.0
B B29 1 0.16964500 0.00000000 0.66964500 1.0
B B30 1 0.16964500 0.00000000 0.33035500 1.0
B B31 1 0.33035500 0.66964500 0.50000000 1.0
B B32 1 0.16964500 0.83035500 0.50000000 1.0
B B33 1 0.50000000 0.66964500 0.66964500 1.0
B B34 1 0.50000000 0.66964500 0.33035500 1.0
B B35 1 0.33035500 0.50000000 0.66964500 1.0
B B36 1 0.50000000 0.33035500 0.33035500 1.0
B B37 1 0.50000000 0.33035500 0.66964500 1.0
B B38 1 0.33035500 0.50000000 0.33035500 1.0
B B39 1 0.33035500 0.33035500 0.50000000 1.0
B B40 1 0.16964500 0.66964500 0.00000000 1.0
B B41 1 0.16964500 0.50000000 0.16964500 1.0
B B42 1 0.16964500 0.50000000 0.83035500 1.0
B B43 1 0.33035500 0.16964500 0.00000000 1.0
B B44 1 0.16964500 0.33035500 0.00000000 1.0
B B45 1 0.50000000 0.16964500 0.16964500 1.0
B B46 1 0.50000000 0.16964500 0.83035500 1.0
B B47 1 0.33035500 0.00000000 0.16964500 1.0
B B48 1 0.50000000 0.83035500 0.83035500 1.0
B B49 1 0.50000000 0.83035500 0.16964500 1.0
B B50 1 0.33035500 0.00000000 0.83035500 1.0
B B51 1 0.33035500 0.83035500 0.00000000 1.0
|
8,896 | 26,097 |
mp-1186396
| -0.799471 | 0 |
PaGaPt2
| 0.01028 |
['Ga', 'Pa', 'Pt']
|
# generated using pymatgen
data_PaGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77854985
_cell_length_b 4.77854985
_cell_length_c 4.77854985
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaGaPt2
_chemical_formula_sum 'Pa1 Ga1 Pt2'
_cell_volume 77.15665012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_PaGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75789001
_cell_length_b 6.75789001
_cell_length_c 6.75789001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaGaPt2
_chemical_formula_sum 'Pa4 Ga4 Pt8'
_cell_volume 308.62660134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,897 | 17,898 |
mp-643801
| -1.454292 | 2.1354 |
K2H6PbO6
| 0 |
['H', 'K', 'O', 'Pb']
|
# generated using pymatgen
data_K2H6PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87827151
_cell_length_b 5.87827151
_cell_length_c 5.87827107
_cell_angle_alpha 69.71338610
_cell_angle_beta 69.71338610
_cell_angle_gamma 69.71339029
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H6PbO6
_chemical_formula_sum 'K2 H6 Pb1 O6'
_cell_volume 172.67703851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71441600 0.71441600 0.71441600 1
K K1 1 0.28558400 0.28558400 0.28558400 1
H H2 1 0.20234300 0.64663500 0.74329200 1
H H3 1 0.74329200 0.20234300 0.64663500 1
H H4 1 0.64663500 0.74329200 0.20234300 1
H H5 1 0.79765700 0.35336500 0.25670800 1
H H6 1 0.25670800 0.79765700 0.35336500 1
H H7 1 0.35336500 0.25670800 0.79765700 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.21124600 0.82379600 0.68332500 1
O O10 1 0.68332500 0.21124600 0.82379600 1
O O11 1 0.82379600 0.68332500 0.21124600 1
O O12 1 0.78875400 0.17620400 0.31667500 1
O O13 1 0.31667500 0.78875400 0.17620400 1
O O14 1 0.17620400 0.31667500 0.78875400 1
| 148 | 148 |
# generated using pymatgen
data_K2H6PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71916770
_cell_length_b 6.71916770
_cell_length_c 13.24934068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H6PbO6
_chemical_formula_sum 'K6 H18 Pb3 O18'
_cell_volume 518.03113116
_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
K K0 1 0.33333333 0.66666667 0.38108267 1.0
K K1 1 0.33333333 0.66666667 0.95225067 1.0
K K2 1 0.00000000 0.00000000 0.71441600 1.0
K K3 1 0.00000000 0.00000000 0.28558400 1.0
K K4 1 0.66666667 0.33333333 0.04774933 1.0
K K5 1 0.66666667 0.33333333 0.61891733 1.0
H H6 1 0.00491967 0.45413133 0.19742333 1.0
H H7 1 0.54586867 0.55078833 0.19742333 1.0
H H8 1 0.44921167 0.99508033 0.19742333 1.0
H H9 1 0.66174700 0.87920200 0.13591000 1.0
H H10 1 0.12079800 0.78254500 0.13591000 1.0
H H11 1 0.21745500 0.33825300 0.13591000 1.0
H H12 1 0.67158633 0.78746467 0.53075667 1.0
H H13 1 0.21253533 0.88412167 0.53075667 1.0
H H14 1 0.11587833 0.32841367 0.53075667 1.0
H H15 1 0.32841367 0.21253533 0.46924333 1.0
H H16 1 0.78746467 0.11587833 0.46924333 1.0
H H17 1 0.88412167 0.67158633 0.46924333 1.0
H H18 1 0.33825300 0.12079800 0.86409000 1.0
H H19 1 0.87920200 0.21745500 0.86409000 1.0
H H20 1 0.78254500 0.66174700 0.86409000 1.0
H H21 1 0.99508033 0.54586867 0.80257667 1.0
H H22 1 0.45413133 0.44921167 0.80257667 1.0
H H23 1 0.55078833 0.00491967 0.80257667 1.0
Pb Pb24 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb25 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb26 1 0.33333333 0.66666667 0.66666667 1.0
O O27 1 0.97179033 0.55613067 0.23945567 1.0
O O28 1 0.44386933 0.41565967 0.23945567 1.0
O O29 1 0.58434033 0.02820967 0.23945567 1.0
O O30 1 0.69487633 0.77720267 0.09387767 1.0
O O31 1 0.22279733 0.91767367 0.09387767 1.0
O O32 1 0.08232633 0.30512367 0.09387767 1.0
O O33 1 0.63845700 0.88946400 0.57278900 1.0
O O34 1 0.11053600 0.74899300 0.57278900 1.0
O O35 1 0.25100700 0.36154300 0.57278900 1.0
O O36 1 0.36154300 0.11053600 0.42721100 1.0
O O37 1 0.88946400 0.25100700 0.42721100 1.0
O O38 1 0.74899300 0.63845700 0.42721100 1.0
O O39 1 0.30512367 0.22279733 0.90612233 1.0
O O40 1 0.77720267 0.08232633 0.90612233 1.0
O O41 1 0.91767367 0.69487633 0.90612233 1.0
O O42 1 0.02820967 0.44386933 0.76054433 1.0
O O43 1 0.55613067 0.58434033 0.76054433 1.0
O O44 1 0.41565967 0.97179033 0.76054433 1.0
|
8,898 | 28,313 |
mp-21109
| -0.358735 | 0 |
LaAl4
| 0.014524 |
['La', 'Al']
|
# generated using pymatgen
data_LaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40848560
_cell_length_b 6.40848560
_cell_length_c 6.40848560
_cell_angle_alpha 140.26502005
_cell_angle_beta 140.26502005
_cell_angle_gamma 57.45112381
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4
_chemical_formula_sum 'La1 Al4'
_cell_volume 106.62432869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Al Al2 1 0.38657200 0.38657200 0.00000000 1
Al Al3 1 0.61342800 0.61342800 0.00000000 1
Al Al4 1 0.75000000 0.25000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_LaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35579600
_cell_length_b 4.35579600
_cell_length_c 11.23961001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4
_chemical_formula_sum 'La2 Al8'
_cell_volume 213.24865774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.00000000 0.00000000 0.61342800 1.0
Al Al4 1 0.50000000 0.50000000 0.88657200 1.0
Al Al5 1 0.50000000 0.00000000 0.75000000 1.0
Al Al6 1 0.50000000 0.00000000 0.25000000 1.0
Al Al7 1 0.50000000 0.50000000 0.11342800 1.0
Al Al8 1 0.00000000 0.00000000 0.38657200 1.0
Al Al9 1 0.00000000 0.50000000 0.25000000 1.0
|
8,899 | 41,420 |
mp-756302
| -1.678478 | 0 |
Li3Mn(CoO2)4
| 0.058689 |
['Co', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li3Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93837280
_cell_length_b 5.93837280
_cell_length_c 6.00929375
_cell_angle_alpha 59.56047007
_cell_angle_beta 59.56047007
_cell_angle_gamma 60.06591221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn(CoO2)4
_chemical_formula_sum 'Li3 Mn1 Co4 O8'
_cell_volume 148.91515035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.73563300 0.73563300 0.77093000 1
O O9 1 0.73245600 0.26685000 0.76794300 1
O O10 1 0.26685000 0.73245600 0.76794300 1
O O11 1 0.25040400 0.25040400 0.76414200 1
O O12 1 0.74959600 0.74959600 0.23585800 1
O O13 1 0.73315000 0.26754400 0.23205700 1
O O14 1 0.26754400 0.73315000 0.23205700 1
O O15 1 0.26436700 0.26436700 0.22907000 1
| 12 | 12 |
# generated using pymatgen
data_Li3Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28214599
_cell_length_b 5.94428800
_cell_length_c 6.00929375
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.81704154
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn(CoO2)4
_chemical_formula_sum 'Li6 Mn2 Co8 O16'
_cell_volume 297.83030030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.00000000 0.00000000 0.00000000 1.0
Co Co10 1 0.75000000 0.75000000 0.00000000 1.0
Co Co11 1 0.75000000 0.25000000 0.00000000 1.0
Co Co12 1 0.00000000 0.50000000 0.50000000 1.0
Co Co13 1 0.50000000 0.50000000 0.00000000 1.0
Co Co14 1 0.25000000 0.25000000 0.00000000 1.0
Co Co15 1 0.25000000 0.75000000 0.00000000 1.0
O O16 1 0.73563300 0.00000000 0.22907000 1.0
O O17 1 0.99965300 0.26719700 0.23205700 1.0
O O18 1 0.99965300 0.73280300 0.23205700 1.0
O O19 1 0.75040400 0.50000000 0.23585800 1.0
O O20 1 0.74959600 0.00000000 0.76414200 1.0
O O21 1 0.50034700 0.76719700 0.76794300 1.0
O O22 1 0.50034700 0.23280300 0.76794300 1.0
O O23 1 0.76436700 0.50000000 0.77093000 1.0
O O24 1 0.23563300 0.50000000 0.22907000 1.0
O O25 1 0.49965300 0.76719700 0.23205700 1.0
O O26 1 0.49965300 0.23280300 0.23205700 1.0
O O27 1 0.25040400 0.00000000 0.23585800 1.0
O O28 1 0.24959600 0.50000000 0.76414200 1.0
O O29 1 0.00034700 0.26719700 0.76794300 1.0
O O30 1 0.00034700 0.73280300 0.76794300 1.0
O O31 1 0.26436700 0.00000000 0.77093000 1.0
|
8,900 | 40,012 |
mp-1027729
| -1.018278 | 0.8516 |
Mo3W(Se3S)2
| 0.056137 |
['Mo', 'S', 'Se', 'W']
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28637368
_cell_length_b 3.28637368
_cell_length_c 37.33540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 349.20896064
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09390400 1
Mo Mo1 1 0.33333300 0.66666700 0.28179600 1
Mo Mo2 1 0.33333300 0.66666700 0.65753900 1
W W3 1 0.00000000 0.00000000 0.46965900 1
Se Se4 1 0.00000000 0.00000000 0.32698200 1
Se Se5 1 0.00000000 0.00000000 0.70271300 1
Se Se6 1 0.33333300 0.66666700 0.04874300 1
Se Se7 1 0.33333300 0.66666700 0.13909300 1
Se Se8 1 0.00000000 0.00000000 0.23663900 1
Se Se9 1 0.00000000 0.00000000 0.61235000 1
S S10 1 0.33333300 0.66666700 0.42838500 1
S S11 1 0.33333300 0.66666700 0.51094500 1
| 156 | 156 |
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28637368
_cell_length_b 3.28637368
_cell_length_c 37.33540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 349.20893807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09390400 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28179600 1.0
Mo Mo2 1 0.33333333 0.66666667 0.65753900 1.0
W W3 1 0.00000000 0.00000000 0.46965900 1.0
Se Se4 1 0.00000000 0.00000000 0.32698200 1.0
Se Se5 1 0.00000000 0.00000000 0.70271300 1.0
Se Se6 1 0.33333333 0.66666667 0.04874300 1.0
Se Se7 1 0.33333333 0.66666667 0.13909300 1.0
Se Se8 1 0.00000000 0.00000000 0.23663900 1.0
Se Se9 1 0.00000000 0.00000000 0.61235000 1.0
S S10 1 0.33333333 0.66666667 0.42838500 1.0
S S11 1 0.33333333 0.66666667 0.51094500 1.0
|
8,901 | 18,378 |
mp-559246
| -3.312963 | 1.6466 |
BaCrF6
| 0 |
['Ba', 'Cr', 'F']
|
# generated using pymatgen
data_BaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96694451
_cell_length_b 4.96694451
_cell_length_c 4.96694488
_cell_angle_alpha 98.20605290
_cell_angle_beta 98.20605290
_cell_angle_gamma 98.20605234
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrF6
_chemical_formula_sum 'Ba1 Cr1 F6'
_cell_volume 118.36520766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.73138100 0.73138100 0.07713600 1
F F3 1 0.07713600 0.73138100 0.73138100 1
F F4 1 0.92286400 0.26861900 0.26861900 1
F F5 1 0.26861900 0.26861900 0.92286400 1
F F6 1 0.26861900 0.92286400 0.26861900 1
F F7 1 0.73138100 0.07713600 0.73138100 1
| 166 | 166 |
# generated using pymatgen
data_BaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50890815
_cell_length_b 7.50890815
_cell_length_c 7.27212100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrF6
_chemical_formula_sum 'Ba3 Cr3 F18'
_cell_volume 355.09561711
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.83333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.21808167 0.43616333 0.51329933 1.0
F F7 1 0.56383667 0.78191833 0.51329933 1.0
F F8 1 0.43616333 0.21808167 0.48670067 1.0
F F9 1 0.78191833 0.56383667 0.48670067 1.0
F F10 1 0.78191833 0.21808167 0.48670067 1.0
F F11 1 0.21808167 0.78191833 0.51329933 1.0
F F12 1 0.88474833 0.76949667 0.84663267 1.0
F F13 1 0.23050333 0.11525167 0.84663267 1.0
F F14 1 0.10283000 0.55141500 0.82003400 1.0
F F15 1 0.44858500 0.89717000 0.82003400 1.0
F F16 1 0.44858500 0.55141500 0.82003400 1.0
F F17 1 0.88474833 0.11525167 0.84663267 1.0
F F18 1 0.55141500 0.10283000 0.17996600 1.0
F F19 1 0.89717000 0.44858500 0.17996600 1.0
F F20 1 0.76949667 0.88474833 0.15336733 1.0
F F21 1 0.11525167 0.23050333 0.15336733 1.0
F F22 1 0.11525167 0.88474833 0.15336733 1.0
F F23 1 0.55141500 0.44858500 0.17996600 1.0
|
8,902 | 12,151 |
mp-1209187
| -2.577628 | 4.3151 |
RbSc(SO4)2
| 0 |
['O', 'Rb', 'S', 'Sc']
|
# generated using pymatgen
data_RbSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05963487
_cell_length_b 5.05963487
_cell_length_c 8.76850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998517
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc(SO4)2
_chemical_formula_sum 'Rb1 Sc1 S2 O8'
_cell_volume 194.39934706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.33333300 0.66666700 0.21059800 1
S S3 1 0.66666700 0.33333300 0.78940200 1
O O4 1 0.09596100 0.36174200 0.15137800 1
O O5 1 0.63825800 0.73421900 0.15137800 1
O O6 1 0.36174200 0.09596100 0.84862200 1
O O7 1 0.26578100 0.90403900 0.15137800 1
O O8 1 0.73421900 0.63825800 0.84862200 1
O O9 1 0.90403900 0.26578100 0.84862200 1
O O10 1 0.33333300 0.66666700 0.37682500 1
O O11 1 0.66666700 0.33333300 0.62317500 1
| 150 | 150 |
# generated using pymatgen
data_RbSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05963487
_cell_length_b 5.05963487
_cell_length_c 8.76850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc(SO4)2
_chemical_formula_sum 'Rb1 Sc1 S2 O8'
_cell_volume 194.39931834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.33333333 0.66666667 0.21059800 1.0
S S3 1 0.66666667 0.33333333 0.78940200 1.0
O O4 1 0.09596100 0.36174200 0.15137800 1.0
O O5 1 0.63825800 0.73421900 0.15137800 1.0
O O6 1 0.36174200 0.09596100 0.84862200 1.0
O O7 1 0.26578100 0.90403900 0.15137800 1.0
O O8 1 0.73421900 0.63825800 0.84862200 1.0
O O9 1 0.90403900 0.26578100 0.84862200 1.0
O O10 1 0.33333333 0.66666667 0.37682500 1.0
O O11 1 0.66666667 0.33333333 0.62317500 1.0
|
8,903 | 21,032 |
mp-1095537
| -0.48668 | 0 |
Er3(CuSn)4
| 0.00108 |
['Cu', 'Er', 'Sn']
|
# generated using pymatgen
data_Er3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39526446
_cell_length_b 8.39526446
_cell_length_c 8.39526472
_cell_angle_alpha 149.18549315
_cell_angle_beta 131.21835980
_cell_angle_gamma 58.81783001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CuSn)4
_chemical_formula_sum 'Er3 Cu4 Sn4'
_cell_volume 226.21016039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.36891800 0.86891800 0.50000000 1
Er Er2 1 0.63108200 0.13108200 0.50000000 1
Cu Cu3 1 0.01687100 0.32798300 0.68888900 1
Cu Cu4 1 0.63909400 0.32798300 0.31111100 1
Cu Cu5 1 0.98312900 0.67201700 0.31111100 1
Cu Cu6 1 0.36090600 0.67201700 0.68888900 1
Sn Sn7 1 0.21573800 0.21573800 0.00000000 1
Sn Sn8 1 0.78426200 0.78426200 0.00000000 1
Sn Sn9 1 0.29648000 0.50000000 0.79648000 1
Sn Sn10 1 0.70352000 0.50000000 0.20352000 1
| 71 | 71 |
# generated using pymatgen
data_Er3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46087700
_cell_length_b 6.93379200
_cell_length_c 14.62685801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CuSn)4
_chemical_formula_sum 'Er6 Cu8 Sn8'
_cell_volume 452.42032112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13108200 1.0
Er Er2 1 0.50000000 0.00000000 0.36891800 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Er Er4 1 0.50000000 0.00000000 0.63108200 1.0
Er Er5 1 0.00000000 0.50000000 0.86891800 1.0
Cu Cu6 1 0.50000000 0.18888850 0.17201750 1.0
Cu Cu7 1 0.50000000 0.81111150 0.17201750 1.0
Cu Cu8 1 0.00000000 0.31111150 0.32798250 1.0
Cu Cu9 1 0.00000000 0.68888850 0.32798250 1.0
Cu Cu10 1 0.00000000 0.68888850 0.67201750 1.0
Cu Cu11 1 0.00000000 0.31111150 0.67201750 1.0
Cu Cu12 1 0.50000000 0.81111150 0.82798250 1.0
Cu Cu13 1 0.50000000 0.18888850 0.82798250 1.0
Sn Sn14 1 0.50000000 0.50000000 0.28426200 1.0
Sn Sn15 1 0.00000000 0.00000000 0.21573800 1.0
Sn Sn16 1 0.50000000 0.29648000 0.00000000 1.0
Sn Sn17 1 0.50000000 0.70352000 0.00000000 1.0
Sn Sn18 1 0.00000000 0.00000000 0.78426200 1.0
Sn Sn19 1 0.50000000 0.50000000 0.71573800 1.0
Sn Sn20 1 0.00000000 0.79648000 0.50000000 1.0
Sn Sn21 1 0.00000000 0.20352000 0.50000000 1.0
|
8,904 | 38,086 |
mp-11654
| -2.085439 | 3.8757 |
BAsO4
| 0.046838 |
['As', 'B', 'O']
|
# generated using pymatgen
data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63712967
_cell_length_b 4.63712967
_cell_length_c 10.52237000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999530
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B3 As3 O12'
_cell_volume 195.94884237
_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
B B0 1 0.53674500 0.00000000 0.33333300 1
B B1 1 0.00000000 0.53674500 0.66666700 1
B B2 1 0.46325500 0.46325500 0.00000000 1
As As3 1 0.54099600 0.00000000 0.83333300 1
As As4 1 0.45900400 0.45900400 0.50000000 1
As As5 1 0.00000000 0.54099600 0.16666700 1
O O6 1 0.27392000 0.86968800 0.70540000 1
O O7 1 0.69098600 0.60550400 0.11014800 1
O O8 1 0.39449600 0.08548200 0.44348100 1
O O9 1 0.59576800 0.72608000 0.37206600 1
O O10 1 0.86968800 0.27392000 0.29460000 1
O O11 1 0.13031200 0.40423200 0.03873300 1
O O12 1 0.72608000 0.59576800 0.62793400 1
O O13 1 0.40423200 0.13031200 0.96126700 1
O O14 1 0.08548200 0.39449600 0.55651900 1
O O15 1 0.60550400 0.69098600 0.88985200 1
O O16 1 0.30901400 0.91451800 0.22318500 1
O O17 1 0.91451800 0.30901400 0.77681500 1
| 152 | 152 |
# generated using pymatgen
data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63712967
_cell_length_b 4.63712967
_cell_length_c 10.52237000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B3 As3 O12'
_cell_volume 195.94883306
_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
B B0 1 0.53674500 0.00000000 0.33333333 1.0
B B1 1 0.00000000 0.53674500 0.66666667 1.0
B B2 1 0.46325500 0.46325500 0.00000000 1.0
As As3 1 0.54099600 0.00000000 0.83333333 1.0
As As4 1 0.45900400 0.45900400 0.50000000 1.0
As As5 1 0.00000000 0.54099600 0.16666667 1.0
O O6 1 0.27392000 0.86968800 0.70540000 1.0
O O7 1 0.69098600 0.60550400 0.11014800 1.0
O O8 1 0.39449600 0.08548200 0.44348133 1.0
O O9 1 0.59576800 0.72608000 0.37206667 1.0
O O10 1 0.86968800 0.27392000 0.29460000 1.0
O O11 1 0.13031200 0.40423200 0.03873333 1.0
O O12 1 0.72608000 0.59576800 0.62793333 1.0
O O13 1 0.40423200 0.13031200 0.96126667 1.0
O O14 1 0.08548200 0.39449600 0.55651867 1.0
O O15 1 0.60550400 0.69098600 0.88985200 1.0
O O16 1 0.30901400 0.91451800 0.22318533 1.0
O O17 1 0.91451800 0.30901400 0.77681467 1.0
|
8,905 | 21,726 |
mp-1221886
| -0.858532 | 1.0479 |
MnCd(GaSe2)4
| 0.00189 |
['Cd', 'Ga', 'Mn', 'Se']
|
# generated using pymatgen
data_MnCd(GaSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83024500
_cell_length_b 5.83024500
_cell_length_c 10.98073600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd(GaSe2)4
_chemical_formula_sum 'Mn1 Cd1 Ga4 Se8'
_cell_volume 373.25450716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.00000000 0.50000000 0.25106200 1
Ga Ga5 1 0.50000000 0.00000000 0.74893800 1
Se Se6 1 0.24549600 0.76119400 0.36886400 1
Se Se7 1 0.73848300 0.27204900 0.86234000 1
Se Se8 1 0.75450400 0.23880600 0.36886400 1
Se Se9 1 0.26151700 0.72795100 0.86234000 1
Se Se10 1 0.72795100 0.73848300 0.13766000 1
Se Se11 1 0.23880600 0.24549600 0.63113600 1
Se Se12 1 0.27204900 0.26151700 0.13766000 1
Se Se13 1 0.76119400 0.75450400 0.63113600 1
| 81 | 81 |
# generated using pymatgen
data_MnCd(GaSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83024500
_cell_length_b 5.83024500
_cell_length_c 10.98073600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd(GaSe2)4
_chemical_formula_sum 'Mn1 Cd1 Ga4 Se8'
_cell_volume 373.25450716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.25106200 1.0
Ga Ga5 1 0.50000000 0.00000000 0.74893800 1.0
Se Se6 1 0.24549600 0.76119400 0.36886400 1.0
Se Se7 1 0.73848300 0.27204900 0.86234000 1.0
Se Se8 1 0.75450400 0.23880600 0.36886400 1.0
Se Se9 1 0.26151700 0.72795100 0.86234000 1.0
Se Se10 1 0.72795100 0.73848300 0.13766000 1.0
Se Se11 1 0.23880600 0.24549600 0.63113600 1.0
Se Se12 1 0.27204900 0.26151700 0.13766000 1.0
Se Se13 1 0.76119400 0.75450400 0.63113600 1.0
|
8,906 | 20,557 |
mp-1103457
| -0.807044 | 0 |
Eu3Zn2(CuP2)2
| 0.000516 |
['Cu', 'Eu', 'P', 'Zn']
|
# generated using pymatgen
data_Eu3Zn2(CuP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09380464
_cell_length_b 4.09380464
_cell_length_c 15.01787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001033
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Zn2(CuP2)2
_chemical_formula_sum 'Eu3 Zn2 Cu2 P4'
_cell_volume 217.96829558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.00000000 0.00000000 0.72730600 1
Eu Eu2 1 0.00000000 0.00000000 0.27269400 1
Zn Zn3 1 0.66666700 0.33333300 0.43989500 1
Zn Zn4 1 0.33333300 0.66666700 0.56010500 1
Cu Cu5 1 0.66666700 0.33333300 0.86350600 1
Cu Cu6 1 0.33333300 0.66666700 0.13649400 1
P P7 1 0.66666700 0.33333300 0.13593400 1
P P8 1 0.33333300 0.66666700 0.86406600 1
P P9 1 0.66666700 0.33333300 0.60662700 1
P P10 1 0.33333300 0.66666700 0.39337300 1
| 164 | 164 |
# generated using pymatgen
data_Eu3Zn2(CuP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09380464
_cell_length_b 4.09380464
_cell_length_c 15.01787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Zn2(CuP2)2
_chemical_formula_sum 'Eu3 Zn2 Cu2 P4'
_cell_volume 217.96831837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.72730600 1.0
Eu Eu2 1 0.00000000 0.00000000 0.27269400 1.0
Zn Zn3 1 0.66666667 0.33333333 0.43989500 1.0
Zn Zn4 1 0.33333333 0.66666667 0.56010500 1.0
Cu Cu5 1 0.66666667 0.33333333 0.86350600 1.0
Cu Cu6 1 0.33333333 0.66666667 0.13649400 1.0
P P7 1 0.66666667 0.33333333 0.13593400 1.0
P P8 1 0.33333333 0.66666667 0.86406600 1.0
P P9 1 0.66666667 0.33333333 0.60662700 1.0
P P10 1 0.33333333 0.66666667 0.39337300 1.0
|
8,907 | 24,045 |
mp-1095560
| -0.647667 | 0 |
Zr3Al3Ni3H2
| 0.006438 |
['Al', 'H', 'Ni', 'Zr']
|
# generated using pymatgen
data_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75698058
_cell_length_b 6.75698058
_cell_length_c 3.71337400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000566
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Al3Ni3H2
_chemical_formula_sum 'Zr3 Al3 Ni3 H2'
_cell_volume 146.82656561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40607200 0.40607200 0.50000000 1
Zr Zr1 1 0.59392800 0.00000000 0.50000000 1
Zr Zr2 1 0.00000000 0.59392800 0.50000000 1
Al Al3 1 0.75298800 0.75298800 0.00000000 1
Al Al4 1 0.24701200 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.24701200 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.33333300 0.66666700 0.00000000 1
H H9 1 0.33333300 0.66666700 0.50000000 1
H H10 1 0.66666700 0.33333300 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75698058
_cell_length_b 6.75698058
_cell_length_c 3.71337400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Al3Ni3H2
_chemical_formula_sum 'Zr3 Al3 Ni3 H2'
_cell_volume 146.82657407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40607200 0.40607200 0.50000000 1.0
Zr Zr1 1 0.59392800 0.00000000 0.50000000 1.0
Zr Zr2 1 0.00000000 0.59392800 0.50000000 1.0
Al Al3 1 0.75298800 0.75298800 0.00000000 1.0
Al Al4 1 0.24701200 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.24701200 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.33333333 0.66666667 0.00000000 1.0
H H9 1 0.33333333 0.66666667 0.50000000 1.0
H H10 1 0.66666667 0.33333333 0.50000000 1.0
|
8,908 | 27,386 |
mp-616378
| -1.172207 | 0.5435 |
CsSnI3
| 0.011844 |
['Cs', 'Sn', 'I']
|
# generated using pymatgen
data_CsSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81767100
_cell_length_b 8.81767100
_cell_length_c 6.30807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnI3
_chemical_formula_sum 'Cs2 Sn2 I6'
_cell_volume 490.46124742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1
Cs Cs1 1 0.00000000 0.50000000 0.00000000 1
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.70981700 0.79018300 0.50000000 1
I I5 1 0.20981700 0.70981700 0.50000000 1
I I6 1 0.50000000 0.50000000 0.00000000 1
I I7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.29018300 0.20981700 0.50000000 1
I I9 1 0.79018300 0.29018300 0.50000000 1
| 127 | 127 |
# generated using pymatgen
data_CsSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81767100
_cell_length_b 8.81767100
_cell_length_c 6.30807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnI3
_chemical_formula_sum 'Cs2 Sn2 I6'
_cell_volume 490.46124742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.79018300 0.70981700 0.50000000 1.0
I I5 1 0.70981700 0.20981700 0.50000000 1.0
I I6 1 0.50000000 0.50000000 0.00000000 1.0
I I7 1 0.00000000 0.00000000 0.00000000 1.0
I I8 1 0.20981700 0.29018300 0.50000000 1.0
I I9 1 0.29018300 0.79018300 0.50000000 1.0
|
8,909 | 1,401 |
mp-569028
| -1.571378 | 1.4788 |
Rb2SnBr6
| 0 |
['Rb', 'Sn', 'Br']
|
# generated using pymatgen
data_Rb2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78109353
_cell_length_b 7.78109353
_cell_length_c 7.78109353
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnBr6
_chemical_formula_sum 'Rb2 Sn1 Br6'
_cell_volume 333.12475660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.24109300 0.75890700 0.24109300 1
Br Br4 1 0.75890700 0.24109300 0.75890700 1
Br Br5 1 0.75890700 0.24109300 0.24109300 1
Br Br6 1 0.75890700 0.75890700 0.24109300 1
Br Br7 1 0.24109300 0.75890700 0.75890700 1
Br Br8 1 0.24109300 0.24109300 0.75890700 1
| 225 | 225 |
# generated using pymatgen
data_Rb2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00412800
_cell_length_b 11.00412800
_cell_length_c 11.00412800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnBr6
_chemical_formula_sum 'Rb8 Sn4 Br24'
_cell_volume 1332.49902648
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.00000000 0.50000000 0.74109300 1.0
Br Br13 1 0.00000000 0.50000000 0.25890700 1.0
Br Br14 1 0.00000000 0.24109300 0.00000000 1.0
Br Br15 1 0.75890700 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.75890700 0.00000000 1.0
Br Br17 1 0.74109300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.00000000 0.24109300 1.0
Br Br19 1 0.00000000 0.00000000 0.75890700 1.0
Br Br20 1 0.00000000 0.74109300 0.50000000 1.0
Br Br21 1 0.75890700 0.50000000 0.50000000 1.0
Br Br22 1 0.00000000 0.25890700 0.50000000 1.0
Br Br23 1 0.74109300 0.00000000 0.50000000 1.0
Br Br24 1 0.50000000 0.50000000 0.24109300 1.0
Br Br25 1 0.50000000 0.50000000 0.75890700 1.0
Br Br26 1 0.50000000 0.24109300 0.50000000 1.0
Br Br27 1 0.25890700 0.00000000 0.50000000 1.0
Br Br28 1 0.50000000 0.75890700 0.50000000 1.0
Br Br29 1 0.24109300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.00000000 0.74109300 1.0
Br Br31 1 0.50000000 0.00000000 0.25890700 1.0
Br Br32 1 0.50000000 0.74109300 0.00000000 1.0
Br Br33 1 0.25890700 0.50000000 0.00000000 1.0
Br Br34 1 0.50000000 0.25890700 0.00000000 1.0
Br Br35 1 0.24109300 0.00000000 0.00000000 1.0
|
8,910 | 18,912 |
mp-7379
| -0.141008 | 0 |
TlCdSb
| 0 |
['Cd', 'Sb', 'Tl']
|
# generated using pymatgen
data_TlCdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98525400
_cell_length_b 8.52163500
_cell_length_c 8.53761100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdSb
_chemical_formula_sum 'Tl4 Cd4 Sb4'
_cell_volume 362.69918712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.99491400 0.17776300 1
Tl Tl1 1 0.25000000 0.00508600 0.82223700 1
Tl Tl2 1 0.75000000 0.49491400 0.32223700 1
Tl Tl3 1 0.25000000 0.50508600 0.67776300 1
Cd Cd4 1 0.25000000 0.65776500 0.08849500 1
Cd Cd5 1 0.75000000 0.84223500 0.58849500 1
Cd Cd6 1 0.25000000 0.15776500 0.41150500 1
Cd Cd7 1 0.75000000 0.34223500 0.91150500 1
Sb Sb8 1 0.75000000 0.70116100 0.90417500 1
Sb Sb9 1 0.25000000 0.79883900 0.40417500 1
Sb Sb10 1 0.75000000 0.20116100 0.59582500 1
Sb Sb11 1 0.25000000 0.29883900 0.09582500 1
| 62 | 62 |
# generated using pymatgen
data_TlCdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98525400
_cell_length_b 8.52163500
_cell_length_c 8.53761100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdSb
_chemical_formula_sum 'Tl4 Cd4 Sb4'
_cell_volume 362.69918712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.99491400 0.82223700 1.0
Tl Tl1 1 0.25000000 0.00508600 0.17776300 1.0
Tl Tl2 1 0.75000000 0.49491400 0.67776300 1.0
Tl Tl3 1 0.25000000 0.50508600 0.32223700 1.0
Cd Cd4 1 0.25000000 0.65776500 0.91150500 1.0
Cd Cd5 1 0.75000000 0.84223500 0.41150500 1.0
Cd Cd6 1 0.25000000 0.15776500 0.58849500 1.0
Cd Cd7 1 0.75000000 0.34223500 0.08849500 1.0
Sb Sb8 1 0.75000000 0.70116100 0.09582500 1.0
Sb Sb9 1 0.25000000 0.79883900 0.59582500 1.0
Sb Sb10 1 0.75000000 0.20116100 0.40417500 1.0
Sb Sb11 1 0.25000000 0.29883900 0.90417500 1.0
|
8,911 | 23,024 |
mp-1078507
| -0.8175 | 0 |
NdNiSb2
| 0.004881 |
['Nd', 'Ni', 'Sb']
|
# generated using pymatgen
data_NdNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42618700
_cell_length_b 4.42618700
_cell_length_c 9.71275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiSb2
_chemical_formula_sum 'Nd2 Ni2 Sb4'
_cell_volume 190.28378070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.74184000 1
Nd Nd1 1 0.50000000 0.00000000 0.25816000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.36789300 1
Sb Sb7 1 0.50000000 0.00000000 0.63210700 1
| 129 | 129 |
# generated using pymatgen
data_NdNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42618700
_cell_length_b 4.42618700
_cell_length_c 9.71275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiSb2
_chemical_formula_sum 'Nd2 Ni2 Sb4'
_cell_volume 190.28378070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.74184000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.25816000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.36789300 1.0
Sb Sb7 1 0.50000000 0.00000000 0.63210700 1.0
|
8,912 | 24,183 |
mp-1213114
| -0.447475 | 0.0693 |
CuAgGeSe3
| 0.006837 |
['Ag', 'Cu', 'Ge', 'Se']
|
# generated using pymatgen
data_CuAgGeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05516181
_cell_length_b 7.05516181
_cell_length_c 7.18095748
_cell_angle_alpha 79.26640601
_cell_angle_beta 79.26640601
_cell_angle_gamma 119.49509103
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgGeSe3
_chemical_formula_sum 'Cu2 Ag2 Ge2 Se6'
_cell_volume 289.07231570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97396500 0.80819600 0.85081400 1
Cu Cu1 1 0.80819600 0.97396500 0.35081400 1
Ag Ag2 1 0.13620600 0.64607800 0.36323600 1
Ag Ag3 1 0.64607800 0.13620600 0.86323600 1
Ge Ge4 1 0.29044000 0.45751700 0.88136700 1
Ge Ge5 1 0.45751700 0.29044000 0.38136700 1
Se Se6 1 0.74269800 0.24142700 0.46863400 1
Se Se7 1 0.24142700 0.74269800 0.96863400 1
Se Se8 1 0.94432000 0.07934000 0.99300300 1
Se Se9 1 0.07934000 0.94432000 0.49300300 1
Se Se10 1 0.59666600 0.44594700 0.99994500 1
Se Se11 1 0.44594700 0.59666600 0.49994500 1
| 9 | 9 |
# generated using pymatgen
data_CuAgGeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10893600
_cell_length_b 12.18869401
_cell_length_c 7.18095748
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.69513321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgGeSe3
_chemical_formula_sum 'Cu4 Ag4 Ge4 Se12'
_cell_volume 578.14463164
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10891950 0.91711550 0.85081400 1.0
Cu Cu1 1 0.10891950 0.08288450 0.35081400 1.0
Cu Cu2 1 0.60891950 0.41711550 0.85081400 1.0
Cu Cu3 1 0.60891950 0.58288450 0.35081400 1.0
Ag Ag4 1 0.60885800 0.25493600 0.36323600 1.0
Ag Ag5 1 0.60885800 0.74506400 0.86323600 1.0
Ag Ag6 1 0.10885800 0.75493600 0.36323600 1.0
Ag Ag7 1 0.10885800 0.24506400 0.86323600 1.0
Ge Ge8 1 0.62602150 0.08353850 0.88136700 1.0
Ge Ge9 1 0.62602150 0.91646150 0.38136700 1.0
Ge Ge10 1 0.12602150 0.58353850 0.88136700 1.0
Ge Ge11 1 0.12602150 0.41646150 0.38136700 1.0
Se Se12 1 0.50793750 0.74936450 0.46863400 1.0
Se Se13 1 0.50793750 0.25063550 0.96863400 1.0
Se Se14 1 0.48817000 0.56751000 0.99300300 1.0
Se Se15 1 0.48817000 0.43249000 0.49300300 1.0
Se Se16 1 0.47869350 0.92464050 0.99994500 1.0
Se Se17 1 0.47869350 0.07535950 0.49994500 1.0
Se Se18 1 0.00793750 0.24936450 0.46863400 1.0
Se Se19 1 0.00793750 0.75063550 0.96863400 1.0
Se Se20 1 0.98817000 0.06751000 0.99300300 1.0
Se Se21 1 0.98817000 0.93249000 0.49300300 1.0
Se Se22 1 0.97869350 0.42464050 0.99994500 1.0
Se Se23 1 0.97869350 0.57535950 0.49994500 1.0
|
8,913 | 29,012 |
mp-1025269
| -1.419096 | 0 |
Ti2CoS4
| 0.016246 |
['Co', 'S', 'Ti']
|
# generated using pymatgen
data_Ti2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49607526
_cell_length_b 6.49607526
_cell_length_c 5.82416109
_cell_angle_alpha 63.73925130
_cell_angle_beta 63.73925130
_cell_angle_gamma 30.18481906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoS4
_chemical_formula_sum 'Ti2 Co1 S4'
_cell_volume 109.83351821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74362500 0.74362500 0.26486300 1
Ti Ti1 1 0.25637500 0.25637500 0.73513700 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.88538200 0.88538200 0.44365700 1
S S4 1 0.11461800 0.11461800 0.55634300 1
S S5 1 0.62017800 0.62017800 0.04032200 1
S S6 1 0.37982200 0.37982200 0.95967800 1
| 12 | 12 |
# generated using pymatgen
data_Ti2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54401401
_cell_length_b 3.38285200
_cell_length_c 5.82416109
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.27512818
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoS4
_chemical_formula_sum 'Ti4 Co2 S8'
_cell_volume 219.66703670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24362500 0.50000000 0.73513700 1.0
Ti Ti1 1 0.25637500 0.00000000 0.26486300 1.0
Ti Ti2 1 0.74362500 0.00000000 0.73513700 1.0
Ti Ti3 1 0.75637500 0.50000000 0.26486300 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.38538200 0.50000000 0.55634300 1.0
S S7 1 0.11461800 0.00000000 0.44365700 1.0
S S8 1 0.12017800 0.50000000 0.95967800 1.0
S S9 1 0.37982200 0.00000000 0.04032200 1.0
S S10 1 0.88538200 0.00000000 0.55634300 1.0
S S11 1 0.61461800 0.50000000 0.44365700 1.0
S S12 1 0.62017800 0.00000000 0.95967800 1.0
S S13 1 0.87982200 0.50000000 0.04032200 1.0
|
8,914 | 1,343 |
mp-29199
| -0.468474 | 0.0476 |
BaCuN
| 0 |
['Ba', 'Cu', 'N']
|
# generated using pymatgen
data_BaCuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80897563
_cell_length_b 7.80897563
_cell_length_c 9.56267033
_cell_angle_alpha 78.03915038
_cell_angle_beta 78.03915038
_cell_angle_gamma 42.15515554
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuN
_chemical_formula_sum 'Ba6 Cu6 N6'
_cell_volume 381.58890572
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.28229300 0.71770700 0.75000000 1
Ba Ba1 1 0.71770700 0.28229300 0.25000000 1
Ba Ba2 1 0.93045700 0.40605900 0.87108400 1
Ba Ba3 1 0.59394100 0.06954300 0.62891600 1
Ba Ba4 1 0.06954300 0.59394100 0.12891600 1
Ba Ba5 1 0.40605900 0.93045700 0.37108400 1
Cu Cu6 1 0.30609400 0.84155500 0.05946900 1
Cu Cu7 1 0.15844500 0.69390600 0.44053100 1
Cu Cu8 1 0.69390600 0.15844500 0.94053100 1
Cu Cu9 1 0.84155500 0.30609400 0.55946900 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1
N N12 1 0.00000000 0.00000000 0.50000000 1
N N13 1 0.00000000 0.00000000 0.00000000 1
N N14 1 0.70096300 0.61654300 0.60624700 1
N N15 1 0.38345700 0.29903700 0.89375300 1
N N16 1 0.29903700 0.38345700 0.39375300 1
N N17 1 0.61654300 0.70096300 0.10624700 1
| 15 | 15 |
# generated using pymatgen
data_BaCuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57302200
_cell_length_b 5.61671000
_cell_length_c 9.56267033
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.83259611
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuN
_chemical_formula_sum 'Ba12 Cu12 N12'
_cell_volume 763.17781183
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71770700 0.25000000 1.0
Ba Ba1 1 0.00000000 0.28229300 0.75000000 1.0
Ba Ba2 1 0.66825800 0.73780100 0.12891600 1.0
Ba Ba3 1 0.83174200 0.23780100 0.37108400 1.0
Ba Ba4 1 0.83174200 0.76219900 0.87108400 1.0
Ba Ba5 1 0.66825800 0.26219900 0.62891600 1.0
Ba Ba6 1 0.50000000 0.21770700 0.25000000 1.0
Ba Ba7 1 0.50000000 0.78229300 0.75000000 1.0
Ba Ba8 1 0.16825800 0.23780100 0.12891600 1.0
Ba Ba9 1 0.33174200 0.73780100 0.37108400 1.0
Ba Ba10 1 0.33174200 0.26219900 0.87108400 1.0
Ba Ba11 1 0.16825800 0.76219900 0.62891600 1.0
Cu Cu12 1 0.57382450 0.26773050 0.94053100 1.0
Cu Cu13 1 0.92617550 0.76773050 0.55946900 1.0
Cu Cu14 1 0.92617550 0.23226950 0.05946900 1.0
Cu Cu15 1 0.57382450 0.73226950 0.44053100 1.0
Cu Cu16 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu17 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu18 1 0.07382450 0.76773050 0.94053100 1.0
Cu Cu19 1 0.42617550 0.26773050 0.55946900 1.0
Cu Cu20 1 0.42617550 0.73226950 0.05946900 1.0
Cu Cu21 1 0.07382450 0.23226950 0.44053100 1.0
Cu Cu22 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.50000000 1.0
N N24 1 0.00000000 0.00000000 0.50000000 1.0
N N25 1 0.00000000 0.00000000 0.00000000 1.0
N N26 1 0.65875300 0.95779000 0.39375300 1.0
N N27 1 0.84124700 0.45779000 0.10624700 1.0
N N28 1 0.84124700 0.54221000 0.60624700 1.0
N N29 1 0.65875300 0.04221000 0.89375300 1.0
N N30 1 0.50000000 0.50000000 0.50000000 1.0
N N31 1 0.50000000 0.50000000 0.00000000 1.0
N N32 1 0.15875300 0.45779000 0.39375300 1.0
N N33 1 0.34124700 0.95779000 0.10624700 1.0
N N34 1 0.34124700 0.04221000 0.60624700 1.0
N N35 1 0.15875300 0.54221000 0.89375300 1.0
|
8,915 | 21,868 |
mp-562468
| -3.668954 | 0 |
TiF3
| 0.00237 |
['Ti', 'F']
|
# generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58507247
_cell_length_b 5.58507247
_cell_length_c 5.58507275
_cell_angle_alpha 59.62166382
_cell_angle_beta 59.62166382
_cell_angle_gamma 59.62166879
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiF3
_chemical_formula_sum 'Ti2 F6'
_cell_volume 122.12969402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.25000000 0.72909200 0.77090800 1
F F3 1 0.77090800 0.25000000 0.72909200 1
F F4 1 0.27090800 0.22909200 0.75000000 1
F F5 1 0.22909200 0.75000000 0.27090800 1
F F6 1 0.75000000 0.27090800 0.22909200 1
F F7 1 0.72909200 0.77090800 0.25000000 1
| 167 | 167 |
# generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55310385
_cell_length_b 5.55310385
_cell_length_c 13.71956392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiF3
_chemical_formula_sum 'Ti6 F18'
_cell_volume 366.38908789
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 1.00000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti4 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.00000000 0.47909200 0.25000000 1.0
F F7 1 0.52090800 0.52090800 0.25000000 1.0
F F8 1 0.18757467 0.33333333 0.08333333 1.0
F F9 1 0.14575867 0.81242533 0.08333333 1.0
F F10 1 0.66666667 0.85424133 0.08333333 1.0
F F11 1 0.47909200 0.00000000 0.25000000 1.0
F F12 1 0.66666667 0.81242533 0.58333333 1.0
F F13 1 0.18757467 0.85424133 0.58333333 1.0
F F14 1 0.85424133 0.66666667 0.41666667 1.0
F F15 1 0.81242533 0.14575867 0.41666667 1.0
F F16 1 0.33333333 0.18757467 0.41666667 1.0
F F17 1 0.14575867 0.33333333 0.58333333 1.0
F F18 1 0.33333333 0.14575867 0.91666667 1.0
F F19 1 0.85424133 0.18757467 0.91666667 1.0
F F20 1 0.52090800 0.00000000 0.75000000 1.0
F F21 1 0.47909200 0.47909200 0.75000000 1.0
F F22 1 0.00000000 0.52090800 0.75000000 1.0
F F23 1 0.81242533 0.66666667 0.91666667 1.0
|
8,916 | 29,084 |
mp-1180084
| -1.239797 | 0 |
Ni(HO)2
| 0.016415 |
['H', 'Ni', 'O']
|
# generated using pymatgen
data_Ni(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15461139
_cell_length_b 3.15461139
_cell_length_c 4.61876002
_cell_angle_alpha 86.72138051
_cell_angle_beta 86.72138051
_cell_angle_gamma 60.39531571
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(HO)2
_chemical_formula_sum 'Ni1 H2 O2'
_cell_volume 39.87595691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.69245200 0.69245200 0.56801500 1
H H2 1 0.30754800 0.30754800 0.43198500 1
O O3 1 0.68067000 0.68067000 0.77881200 1
O O4 1 0.31933000 0.31933000 0.22118800 1
| 12 | 12 |
# generated using pymatgen
data_Ni(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45303200
_cell_length_b 3.17344200
_cell_length_c 4.61876002
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.79410409
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(HO)2
_chemical_formula_sum 'Ni2 H4 O4'
_cell_volume 79.75191384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
H H2 1 0.30754800 0.00000000 0.56801500 1.0
H H3 1 0.69245200 0.00000000 0.43198500 1.0
H H4 1 0.80754800 0.50000000 0.56801500 1.0
H H5 1 0.19245200 0.50000000 0.43198500 1.0
O O6 1 0.31933000 0.00000000 0.77881200 1.0
O O7 1 0.68067000 0.00000000 0.22118800 1.0
O O8 1 0.81933000 0.50000000 0.77881200 1.0
O O9 1 0.18067000 0.50000000 0.22118800 1.0
|
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