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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
100 | 27,714 |
mp-1219522
| 0.013547 | 0 |
RuRh4
| 0.013547 |
['Rh', 'Ru']
|
# generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15878201
_cell_length_b 11.15878201
_cell_length_c 11.15878124
_cell_angle_alpha 14.01407843
_cell_angle_beta 14.01407843
_cell_angle_gamma 14.01407690
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh4
_chemical_formula_sum 'Ru1 Rh4'
_cell_volume 70.91636772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.60106700 0.60106700 0.60106700 1
Rh Rh2 1 0.19980900 0.19980900 0.19980900 1
Rh Rh3 1 0.80019100 0.80019100 0.80019100 1
Rh Rh4 1 0.39893300 0.39893300 0.39893300 1
| 166 | 166 |
# generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72254810
_cell_length_b 2.72254810
_cell_length_c 33.14255402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh4
_chemical_formula_sum 'Ru3 Rh12'
_cell_volume 212.74909786
_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
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru1 1 0.66666667 0.33333333 0.33333333 1.0
Ru Ru2 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh3 1 0.66666667 0.33333333 0.93440033 1.0
Rh Rh4 1 0.33333333 0.66666667 0.86647567 1.0
Rh Rh5 1 0.00000000 0.00000000 0.80019100 1.0
Rh Rh6 1 0.66666667 0.33333333 0.73226633 1.0
Rh Rh7 1 0.33333333 0.66666667 0.26773367 1.0
Rh Rh8 1 0.00000000 0.00000000 0.19980900 1.0
Rh Rh9 1 0.66666667 0.33333333 0.13352433 1.0
Rh Rh10 1 0.33333333 0.66666667 0.06559967 1.0
Rh Rh11 1 0.00000000 0.00000000 0.60106700 1.0
Rh Rh12 1 0.66666667 0.33333333 0.53314233 1.0
Rh Rh13 1 0.33333333 0.66666667 0.46685767 1.0
Rh Rh14 1 0.00000000 0.00000000 0.39893300 1.0
|
101 | 27,581 |
mp-1183187
| -0.211591 | 0 |
AlFe2Ge
| 0.012932 |
['Al', 'Fe', 'Ge']
|
# generated using pymatgen
data_AlFe2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04734487
_cell_length_b 4.04734487
_cell_length_c 4.04734487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Ge
_chemical_formula_sum 'Al1 Fe2 Ge1'
_cell_volume 46.88086712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_AlFe2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72381001
_cell_length_b 5.72381001
_cell_length_c 5.72381001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Ge
_chemical_formula_sum 'Al4 Fe8 Ge4'
_cell_volume 187.52346913
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
102 | 11,042 |
mp-1095550
| -1.195228 | 0 |
HoAsPt
| 0 |
['As', 'Ho', 'Pt']
|
# generated using pymatgen
data_HoAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27435610
_cell_length_b 4.27435610
_cell_length_c 15.51397100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000160
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsPt
_chemical_formula_sum 'Ho4 As4 Pt4'
_cell_volume 245.46806671
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.00000000 0.00000000 0.25000000 1
Ho Ho3 1 0.00000000 0.00000000 0.75000000 1
As As4 1 0.33333300 0.66666700 0.88390200 1
As As5 1 0.66666700 0.33333300 0.11609800 1
As As6 1 0.66666700 0.33333300 0.38390200 1
As As7 1 0.33333300 0.66666700 0.61609800 1
Pt Pt8 1 0.33333300 0.66666700 0.36471200 1
Pt Pt9 1 0.66666700 0.33333300 0.63528800 1
Pt Pt10 1 0.66666700 0.33333300 0.86471200 1
Pt Pt11 1 0.33333300 0.66666700 0.13528800 1
| 194 | 194 |
# generated using pymatgen
data_HoAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27435610
_cell_length_b 4.27435610
_cell_length_c 15.51397100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsPt
_chemical_formula_sum 'Ho4 As4 Pt4'
_cell_volume 245.46807030
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.25000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.75000000 1.0
As As4 1 0.33333333 0.66666667 0.88390200 1.0
As As5 1 0.66666667 0.33333333 0.11609800 1.0
As As6 1 0.66666667 0.33333333 0.38390200 1.0
As As7 1 0.33333333 0.66666667 0.61609800 1.0
Pt Pt8 1 0.33333333 0.66666667 0.36471200 1.0
Pt Pt9 1 0.66666667 0.33333333 0.63528800 1.0
Pt Pt10 1 0.66666667 0.33333333 0.86471200 1.0
Pt Pt11 1 0.33333333 0.66666667 0.13528800 1.0
|
103 | 12,184 |
mp-1222929
| -0.465587 | 0 |
LaAlNi4
| 0 |
['Al', 'La', 'Ni']
|
# generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97751731
_cell_length_b 4.97751731
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.45383475
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlNi4
_chemical_formula_sum 'La1 Al1 Ni4'
_cell_volume 88.99402986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16737000 0.83263000 0.00000000 1
Ni Ni3 1 0.83263000 0.16737000 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_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16783400
_cell_length_b 8.50859601
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlNi4
_chemical_formula_sum 'La2 Al2 Ni8'
_cell_volume 177.98805997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 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 0.33263000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.66737000 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 0.83263000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.16737000 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
|
104 | 35,383 |
mp-570778
| 0.034978 | 2.6885 |
Cl2
| 0.034978 |
['Cl']
|
# generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2
_chemical_formula_sum Cl16
_cell_volume 1135.64892445
_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
Cl Cl0 1 0.34448300 0.60609800 0.63923200 1
Cl Cl1 1 0.84448300 0.89390200 0.36076800 1
Cl Cl2 1 0.10609800 0.84448300 0.63923200 1
Cl Cl3 1 0.89390200 0.15551700 0.63923200 1
Cl Cl4 1 0.84448300 0.10609800 0.86076800 1
Cl Cl5 1 0.34448300 0.39390200 0.13923200 1
Cl Cl6 1 0.15551700 0.89390200 0.86076800 1
Cl Cl7 1 0.65551700 0.60609800 0.13923200 1
Cl Cl8 1 0.89390200 0.84448300 0.13923200 1
Cl Cl9 1 0.65551700 0.39390200 0.63923200 1
Cl Cl10 1 0.39390200 0.65551700 0.86076800 1
Cl Cl11 1 0.39390200 0.34448300 0.36076800 1
Cl Cl12 1 0.60609800 0.65551700 0.36076800 1
Cl Cl13 1 0.60609800 0.34448300 0.86076800 1
Cl Cl14 1 0.15551700 0.10609800 0.36076800 1
Cl Cl15 1 0.10609800 0.15551700 0.13923200 1
| 138 | 138 |
# generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2
_chemical_formula_sum Cl16
_cell_volume 1135.64892445
_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
Cl Cl0 1 0.60609800 0.34448300 0.63923200 1.0
Cl Cl1 1 0.89390200 0.84448300 0.36076800 1.0
Cl Cl2 1 0.84448300 0.10609800 0.63923200 1.0
Cl Cl3 1 0.15551700 0.89390200 0.63923200 1.0
Cl Cl4 1 0.10609800 0.84448300 0.86076800 1.0
Cl Cl5 1 0.39390200 0.34448300 0.13923200 1.0
Cl Cl6 1 0.89390200 0.15551700 0.86076800 1.0
Cl Cl7 1 0.60609800 0.65551700 0.13923200 1.0
Cl Cl8 1 0.84448300 0.89390200 0.13923200 1.0
Cl Cl9 1 0.39390200 0.65551700 0.63923200 1.0
Cl Cl10 1 0.65551700 0.39390200 0.86076800 1.0
Cl Cl11 1 0.34448300 0.39390200 0.36076800 1.0
Cl Cl12 1 0.65551700 0.60609800 0.36076800 1.0
Cl Cl13 1 0.34448300 0.60609800 0.86076800 1.0
Cl Cl14 1 0.10609800 0.15551700 0.36076800 1.0
Cl Cl15 1 0.15551700 0.10609800 0.13923200 1.0
|
105 | 3,719 |
mp-13384
| -0.834633 | 1.8335 |
ErAg(PSe3)2
| 0 |
['Ag', 'Er', 'P', 'Se']
|
# generated using pymatgen
data_ErAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65356498
_cell_length_b 6.65356498
_cell_length_c 15.23170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAg(PSe3)2
_chemical_formula_sum 'Er2 Ag2 P4 Se12'
_cell_volume 583.96670515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Er Er1 1 0.00000000 0.00000000 0.25000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67532800 1
P P5 1 0.66666700 0.33333300 0.82467200 1
P P6 1 0.33333300 0.66666700 0.32467200 1
P P7 1 0.33333300 0.66666700 0.17532800 1
Se Se8 1 0.02213100 0.34378500 0.13156500 1
Se Se9 1 0.65621500 0.67834700 0.13156500 1
Se Se10 1 0.32165300 0.97786900 0.13156500 1
Se Se11 1 0.65621500 0.97786900 0.36843500 1
Se Se12 1 0.32165300 0.34378500 0.36843500 1
Se Se13 1 0.02213100 0.67834700 0.36843500 1
Se Se14 1 0.97786900 0.65621500 0.86843500 1
Se Se15 1 0.34378500 0.32165300 0.86843500 1
Se Se16 1 0.67834700 0.02213100 0.86843500 1
Se Se17 1 0.34378500 0.02213100 0.63156500 1
Se Se18 1 0.67834700 0.65621500 0.63156500 1
Se Se19 1 0.97786900 0.32165300 0.63156500 1
| 163 | 163 |
# generated using pymatgen
data_ErAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65356498
_cell_length_b 6.65356498
_cell_length_c 15.23170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAg(PSe3)2
_chemical_formula_sum 'Er2 Ag2 P4 Se12'
_cell_volume 583.96664587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Er Er1 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
P P4 1 0.66666667 0.33333333 0.67532800 1.0
P P5 1 0.66666667 0.33333333 0.82467200 1.0
P P6 1 0.33333333 0.66666667 0.32467200 1.0
P P7 1 0.33333333 0.66666667 0.17532800 1.0
Se Se8 1 0.02213100 0.34378500 0.13156500 1.0
Se Se9 1 0.65621500 0.67834600 0.13156500 1.0
Se Se10 1 0.32165400 0.97786900 0.13156500 1.0
Se Se11 1 0.65621500 0.97786900 0.36843500 1.0
Se Se12 1 0.32165400 0.34378500 0.36843500 1.0
Se Se13 1 0.02213100 0.67834600 0.36843500 1.0
Se Se14 1 0.97786900 0.65621500 0.86843500 1.0
Se Se15 1 0.34378500 0.32165400 0.86843500 1.0
Se Se16 1 0.67834600 0.02213100 0.86843500 1.0
Se Se17 1 0.34378500 0.02213100 0.63156500 1.0
Se Se18 1 0.67834600 0.65621500 0.63156500 1.0
Se Se19 1 0.97786900 0.32165400 0.63156500 1.0
|
106 | 7,265 |
mp-21510
| -0.488123 | 0.8731 |
K2NaInAs2
| 0 |
['As', 'In', 'K', 'Na']
|
# generated using pymatgen
data_K2NaInAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13689991
_cell_length_b 9.13689991
_cell_length_c 9.13689991
_cell_angle_alpha 136.14349355
_cell_angle_beta 135.84269566
_cell_angle_gamma 63.99132720
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInAs2
_chemical_formula_sum 'K4 Na2 In2 As4'
_cell_volume 363.22242919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67592500 0.41529100 0.73936600 1
K K1 1 0.82407500 0.06344100 0.23936600 1
K K2 1 0.17592500 0.93655900 0.76063400 1
K K3 1 0.32407500 0.58470900 0.26063400 1
Na Na4 1 0.75000000 0.00000000 0.75000000 1
Na Na5 1 0.25000000 0.00000000 0.25000000 1
In In6 1 0.25000000 0.50000000 0.75000000 1
In In7 1 0.75000000 0.50000000 0.25000000 1
As As8 1 0.39824400 0.18073200 0.78248800 1
As As9 1 0.60175600 0.81926800 0.21751200 1
As As10 1 0.10175600 0.38424400 0.28248800 1
As As11 1 0.89824400 0.61575600 0.71751200 1
| 72 | 72 |
# generated using pymatgen
data_K2NaInAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82426400
_cell_length_b 6.86873800
_cell_length_c 15.49779400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInAs2
_chemical_formula_sum 'K8 Na4 In4 As8'
_cell_volume 726.44485886
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26063400 0.00000000 0.32407500 1.0
K K1 1 0.76063400 0.00000000 0.17592500 1.0
K K2 1 0.73936600 0.50000000 0.32407500 1.0
K K3 1 0.23936600 0.50000000 0.17592500 1.0
K K4 1 0.76063400 0.50000000 0.82407500 1.0
K K5 1 0.26063400 0.50000000 0.67592500 1.0
K K6 1 0.23936600 0.00000000 0.82407500 1.0
K K7 1 0.73936600 0.00000000 0.67592500 1.0
Na Na8 1 0.00000000 0.25000000 0.00000000 1.0
Na Na9 1 0.00000000 0.75000000 0.00000000 1.0
Na Na10 1 0.50000000 0.75000000 0.50000000 1.0
Na Na11 1 0.50000000 0.25000000 0.50000000 1.0
In In12 1 0.50000000 0.75000000 0.00000000 1.0
In In13 1 0.50000000 0.25000000 0.00000000 1.0
In In14 1 0.00000000 0.25000000 0.50000000 1.0
In In15 1 0.00000000 0.75000000 0.50000000 1.0
As As16 1 0.71751200 0.50000000 0.10175600 1.0
As As17 1 0.78248800 0.00000000 0.39824400 1.0
As As18 1 0.21751200 0.50000000 0.39824400 1.0
As As19 1 0.28248800 0.00000000 0.10175600 1.0
As As20 1 0.21751200 0.00000000 0.60175600 1.0
As As21 1 0.28248800 0.50000000 0.89824400 1.0
As As22 1 0.71751200 0.00000000 0.89824400 1.0
As As23 1 0.78248800 0.50000000 0.60175600 1.0
|
107 | 31,228 |
mp-1220781
| -2.393459 | 3.0399 |
NaLi3V4O12
| 0.021836 |
['Li', 'Na', 'O', 'V']
|
# generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307872
_cell_length_b 6.84307872
_cell_length_c 5.92263809
_cell_angle_alpha 75.01420117
_cell_angle_beta 75.01420117
_cell_angle_gamma 82.15137507
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3V4O12
_chemical_formula_sum 'Na1 Li3 V4 O12'
_cell_volume 258.07671380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71260800 0.28739200 0.00000000 1
Li Li1 1 0.91660200 0.08339800 0.50000000 1
Li Li2 1 0.08640300 0.91359700 0.00000000 1
Li Li3 1 0.27254000 0.72746000 0.50000000 1
V V4 1 0.80681000 0.61965300 0.50112800 1
V V5 1 0.38034700 0.19319000 0.49887200 1
V V6 1 0.19661000 0.38301500 0.99565500 1
V V7 1 0.61698500 0.80339000 0.00434500 1
O O8 1 0.90796600 0.38049800 0.54457100 1
O O9 1 0.61950200 0.09203400 0.45542900 1
O O10 1 0.08801200 0.61976800 0.95570300 1
O O11 1 0.38023200 0.91198800 0.04429700 1
O O12 1 0.63167500 0.65450700 0.30376200 1
O O13 1 0.34549300 0.36832500 0.69623800 1
O O14 1 0.36203000 0.34733900 0.20324300 1
O O15 1 0.65266100 0.63797000 0.79675700 1
O O16 1 0.99471100 0.78111400 0.40734400 1
O O17 1 0.21888600 0.00528900 0.59265600 1
O O18 1 0.02062500 0.21069700 0.09911600 1
O O19 1 0.78930300 0.97937500 0.90088400 1
| 5 | 5 |
# generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31720399
_cell_length_b 8.99256400
_cell_length_c 5.92263809
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06070491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3V4O12
_chemical_formula_sum 'Na2 Li6 V8 O24'
_cell_volume 516.15342665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.28739200 0.00000000 1.0
Na Na1 1 0.50000000 0.78739200 0.00000000 1.0
Li Li2 1 0.00000000 0.08339800 0.50000000 1.0
Li Li3 1 0.00000000 0.91359700 0.00000000 1.0
Li Li4 1 0.00000000 0.72746000 0.50000000 1.0
Li Li5 1 0.50000000 0.58339800 0.50000000 1.0
Li Li6 1 0.50000000 0.41359700 0.00000000 1.0
Li Li7 1 0.50000000 0.22746000 0.50000000 1.0
V V8 1 0.21323150 0.40642150 0.49887200 1.0
V V9 1 0.78676850 0.40642150 0.50112800 1.0
V V10 1 0.78981250 0.59320250 0.00434500 1.0
V V11 1 0.21018750 0.59320250 0.99565500 1.0
V V12 1 0.71323150 0.90642150 0.49887200 1.0
V V13 1 0.28676850 0.90642150 0.50112800 1.0
V V14 1 0.28981250 0.09320250 0.00434500 1.0
V V15 1 0.71018750 0.09320250 0.99565500 1.0
O O16 1 0.14423200 0.23626600 0.45542900 1.0
O O17 1 0.85576800 0.23626600 0.54457100 1.0
O O18 1 0.85389000 0.76587800 0.04429700 1.0
O O19 1 0.14611000 0.76587800 0.95570300 1.0
O O20 1 0.14309100 0.51141600 0.69623800 1.0
O O21 1 0.85690900 0.51141600 0.30376200 1.0
O O22 1 0.85468450 0.49265450 0.79675700 1.0
O O23 1 0.14531550 0.49265450 0.20324300 1.0
O O24 1 0.38791250 0.39320150 0.59265600 1.0
O O25 1 0.61208750 0.39320150 0.40734400 1.0
O O26 1 0.61566100 0.59503600 0.90088400 1.0
O O27 1 0.38433900 0.59503600 0.09911600 1.0
O O28 1 0.64423200 0.73626600 0.45542900 1.0
O O29 1 0.35576800 0.73626600 0.54457100 1.0
O O30 1 0.35389000 0.26587800 0.04429700 1.0
O O31 1 0.64611000 0.26587800 0.95570300 1.0
O O32 1 0.64309100 0.01141600 0.69623800 1.0
O O33 1 0.35690900 0.01141600 0.30376200 1.0
O O34 1 0.35468450 0.99265450 0.79675700 1.0
O O35 1 0.64531550 0.99265450 0.20324300 1.0
O O36 1 0.88791250 0.89320150 0.59265600 1.0
O O37 1 0.11208750 0.89320150 0.40734400 1.0
O O38 1 0.11566100 0.09503600 0.90088400 1.0
O O39 1 0.88433900 0.09503600 0.09911600 1.0
|
108 | 22,740 |
mp-1226822
| -0.812253 | 0 |
Ce2Y(AlPd)3
| 0.003998 |
['Al', 'Ce', 'Pd', 'Y']
|
# generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19942288
_cell_length_b 7.19942288
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.60981178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Y(AlPd)3
_chemical_formula_sum 'Ce2 Y1 Al3 Pd3'
_cell_volume 185.42472048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57781200 0.00019500 0.50000000 1
Ce Ce1 1 0.00019500 0.57781200 0.50000000 1
Y Y2 1 0.41904800 0.41904800 0.50000000 1
Al Al3 1 0.76659200 0.76659200 0.00000000 1
Al Al4 1 0.23214200 0.00125000 0.00000000 1
Al Al5 1 0.00125000 0.23214200 0.00000000 1
Pd Pd6 1 0.66895400 0.33337300 0.00000000 1
Pd Pd7 1 0.33337300 0.66895400 0.00000000 1
Pd Pd8 1 0.00073400 0.00073400 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13296200
_cell_length_b 12.50790200
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Y(AlPd)3
_chemical_formula_sum 'Ce4 Y2 Al6 Pd6'
_cell_volume 370.84944075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21099650 0.21119150 0.50000000 1.0
Ce Ce1 1 0.71099650 0.28880850 0.50000000 1.0
Ce Ce2 1 0.71099650 0.71119150 0.50000000 1.0
Ce Ce3 1 0.21099650 0.78880850 0.50000000 1.0
Y Y4 1 0.58095200 0.00000000 0.50000000 1.0
Y Y5 1 0.08095200 0.50000000 0.50000000 1.0
Al Al6 1 0.23340800 0.00000000 0.00000000 1.0
Al Al7 1 0.38330400 0.38455400 0.00000000 1.0
Al Al8 1 0.88330400 0.11544600 0.00000000 1.0
Al Al9 1 0.73340800 0.50000000 0.00000000 1.0
Al Al10 1 0.88330400 0.88455400 0.00000000 1.0
Al Al11 1 0.38330400 0.61544600 0.00000000 1.0
Pd Pd12 1 0.99883650 0.33220950 0.00000000 1.0
Pd Pd13 1 0.49883650 0.16779050 0.00000000 1.0
Pd Pd14 1 0.99926600 0.00000000 0.50000000 1.0
Pd Pd15 1 0.49883650 0.83220950 0.00000000 1.0
Pd Pd16 1 0.99883650 0.66779050 0.00000000 1.0
Pd Pd17 1 0.49926600 0.50000000 0.50000000 1.0
|
109 | 43,790 |
mp-20334
| -0.985335 | 0 |
CoCu2O3
| 0.071322 |
['Co', 'Cu', 'O']
|
# generated using pymatgen
data_CoCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34675900
_cell_length_b 3.94128900
_cell_length_c 9.63143100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2O3
_chemical_formula_sum 'Co2 Cu4 O6'
_cell_volume 127.04381855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19421900 0.50000000 0.50000000 1
Co Co1 1 0.80578100 0.00000000 0.00000000 1
Cu Cu2 1 0.68659900 0.00000000 0.66433600 1
Cu Cu3 1 0.68659900 0.00000000 0.33566400 1
Cu Cu4 1 0.31340100 0.50000000 0.83566400 1
Cu Cu5 1 0.31340100 0.50000000 0.16433600 1
O O6 1 0.39031100 0.00000000 0.16024400 1
O O7 1 0.39031100 0.00000000 0.83975600 1
O O8 1 0.60968900 0.50000000 0.33975600 1
O O9 1 0.60968900 0.50000000 0.66024400 1
O O10 1 0.98989000 0.50000000 0.00000000 1
O O11 1 0.01011000 0.00000000 0.50000000 1
| 59 | 59 |
# generated using pymatgen
data_CoCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34675900
_cell_length_b 3.94128900
_cell_length_c 9.63143100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2O3
_chemical_formula_sum 'Co2 Cu4 O6'
_cell_volume 127.04381855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19421900 0.50000000 0.50000000 1.0
Co Co1 1 0.80578100 0.00000000 0.00000000 1.0
Cu Cu2 1 0.68659900 0.00000000 0.66433600 1.0
Cu Cu3 1 0.68659900 0.00000000 0.33566400 1.0
Cu Cu4 1 0.31340100 0.50000000 0.83566400 1.0
Cu Cu5 1 0.31340100 0.50000000 0.16433600 1.0
O O6 1 0.39031100 0.00000000 0.16024400 1.0
O O7 1 0.39031100 0.00000000 0.83975600 1.0
O O8 1 0.60968900 0.50000000 0.33975600 1.0
O O9 1 0.60968900 0.50000000 0.66024400 1.0
O O10 1 0.98989000 0.50000000 0.00000000 1.0
O O11 1 0.01011000 0.00000000 0.50000000 1.0
|
110 | 34,487 |
mp-997094
| -1.864414 | 1.6597 |
SrAuO2
| 0.031812 |
['Sr', 'Au', 'O']
|
# generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13774538
_cell_length_b 6.13774538
_cell_length_c 3.67159854
_cell_angle_alpha 89.98187146
_cell_angle_beta 89.98187146
_cell_angle_gamma 108.52619295
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAuO2
_chemical_formula_sum 'Sr2 Au2 O4'
_cell_volume 131.14839021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.29285600 0.70714400 0.50000000 1
O O5 1 0.70714400 0.29285600 0.50000000 1
O O6 1 0.75191900 0.75191900 0.22327900 1
O O7 1 0.24808100 0.24808100 0.77672100 1
| 12 | 12 |
# generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16967400
_cell_length_b 9.96410800
_cell_length_c 3.67159854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03103861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAuO2
_chemical_formula_sum 'Sr4 Au4 O8'
_cell_volume 262.29678032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.00000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.00000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.00000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.00000000 1.0
Au Au4 1 0.00000000 0.00000000 0.50000000 1.0
Au Au5 1 0.50000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.20714400 0.50000000 1.0
O O9 1 0.50000000 0.79285600 0.50000000 1.0
O O10 1 0.24808100 0.00000000 0.22327900 1.0
O O11 1 0.75191900 0.00000000 0.77672100 1.0
O O12 1 0.00000000 0.70714400 0.50000000 1.0
O O13 1 0.00000000 0.29285600 0.50000000 1.0
O O14 1 0.74808100 0.50000000 0.22327900 1.0
O O15 1 0.25191900 0.50000000 0.77672100 1.0
|
111 | 42,994 |
mvc-3973
| -2.439885 | 0.8357 |
Ca2BiSbO6
| 0.066753 |
['Bi', 'Ca', 'O', 'Sb']
|
# generated using pymatgen
data_Ca2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23964000
_cell_length_b 5.76887000
_cell_length_c 5.97263305
_cell_angle_alpha 89.57275988
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiSbO6
_chemical_formula_sum 'Ca4 Bi2 Sb2 O12'
_cell_volume 283.89173461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.48824600 0.44338400 1
Ca Ca1 1 0.75000000 0.51175400 0.55661600 1
Ca Ca2 1 0.25000000 0.00375600 0.94865200 1
Ca Ca3 1 0.75000000 0.99624400 0.05134800 1
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1
Bi Bi5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.56142300 0.71249700 0.33281900 1
O O9 1 0.94123300 0.83947900 0.78691400 1
O O10 1 0.06142300 0.28750300 0.66718100 1
O O11 1 0.44123300 0.16052100 0.21308600 1
O O12 1 0.55876700 0.83947900 0.78691400 1
O O13 1 0.05876700 0.16052100 0.21308600 1
O O14 1 0.75000000 0.11807000 0.44477600 1
O O15 1 0.93857700 0.71249700 0.33281900 1
O O16 1 0.25000000 0.63526000 0.07439900 1
O O17 1 0.43857700 0.28750300 0.66718100 1
O O18 1 0.25000000 0.88193000 0.55522400 1
O O19 1 0.75000000 0.36474000 0.92560100 1
| 11 | 11 |
# generated using pymatgen
data_Ca2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76887000
_cell_length_b 8.23964000
_cell_length_c 5.97263305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.42724012
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiSbO6
_chemical_formula_sum 'Ca4 Bi2 Sb2 O12'
_cell_volume 283.89173472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51175400 0.75000000 0.44338400 1.0
Ca Ca1 1 0.48824600 0.25000000 0.55661600 1.0
Ca Ca2 1 0.99624400 0.75000000 0.94865200 1.0
Ca Ca3 1 0.00375600 0.25000000 0.05134800 1.0
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.28750300 0.43857700 0.33281900 1.0
O O9 1 0.16052100 0.05876700 0.78691400 1.0
O O10 1 0.71249700 0.93857700 0.66718100 1.0
O O11 1 0.83947900 0.55876700 0.21308600 1.0
O O12 1 0.16052100 0.44123300 0.78691400 1.0
O O13 1 0.83947900 0.94123300 0.21308600 1.0
O O14 1 0.88193000 0.25000000 0.44477600 1.0
O O15 1 0.28750300 0.06142300 0.33281900 1.0
O O16 1 0.36474000 0.75000000 0.07439900 1.0
O O17 1 0.71249700 0.56142300 0.66718100 1.0
O O18 1 0.11807000 0.75000000 0.55522400 1.0
O O19 1 0.63526000 0.25000000 0.92560100 1.0
|
112 | 7,922 |
mp-8560
| -2.177244 | 5.9139 |
SF6
| 0 |
['S', 'F']
|
# generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18723583
_cell_length_b 5.18723583
_cell_length_c 5.18723583
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S1 F6'
_cell_volume 107.44496952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.73337000 0.00000000 0.73337000 1
F F2 1 0.26663000 0.00000000 0.26663000 1
F F3 1 0.00000000 0.26663000 0.26663000 1
F F4 1 0.00000000 0.73337000 0.73337000 1
F F5 1 0.26663000 0.26663000 0.00000000 1
F F6 1 0.73337000 0.73337000 0.00000000 1
| 229 | 229 |
# generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98970401
_cell_length_b 5.98970401
_cell_length_c 5.98970401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S2 F12'
_cell_volume 214.88993968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.73337000 0.00000000 0.00000000 1.0
F F3 1 0.26663000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.26663000 0.00000000 1.0
F F5 1 0.00000000 0.73337000 0.00000000 1.0
F F6 1 0.00000000 0.00000000 0.73337000 1.0
F F7 1 0.00000000 0.00000000 0.26663000 1.0
F F8 1 0.23337000 0.50000000 0.50000000 1.0
F F9 1 0.76663000 0.50000000 0.50000000 1.0
F F10 1 0.50000000 0.76663000 0.50000000 1.0
F F11 1 0.50000000 0.23337000 0.50000000 1.0
F F12 1 0.50000000 0.50000000 0.23337000 1.0
F F13 1 0.50000000 0.50000000 0.76663000 1.0
|
113 | 38,351 |
mp-4475
| -0.412734 | 0 |
Tl(CoSe)2
| 0.046464 |
['Tl', 'Co', 'Se']
|
# generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33830389
_cell_length_b 7.33830389
_cell_length_c 7.33830389
_cell_angle_alpha 149.46589556
_cell_angle_beta 149.46589556
_cell_angle_gamma 43.72597946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoSe)2
_chemical_formula_sum 'Tl1 Co2 Se2'
_cell_volume 101.71694147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.65290800 0.65290800 0.00000000 1
Se Se4 1 0.34709200 0.34709200 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86462000
_cell_length_b 3.86462000
_cell_length_c 13.62102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoSe)2
_chemical_formula_sum 'Tl2 Co4 Se4'
_cell_volume 203.43388317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Se Se6 1 0.50000000 0.50000000 0.84709200 1.0
Se Se7 1 0.00000000 0.00000000 0.65290800 1.0
Se Se8 1 0.00000000 0.00000000 0.34709200 1.0
Se Se9 1 0.50000000 0.50000000 0.15290800 1.0
|
114 | 26,308 |
mp-20347
| -1.034653 | 0 |
NdSnPt
| 0.010671 |
['Nd', 'Pt', 'Sn']
|
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd4 Sn4 Pt4'
_cell_volume 282.80732229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.48812200 0.80463100 1
Nd Nd1 1 0.25000000 0.01187800 0.30463100 1
Nd Nd2 1 0.75000000 0.98812200 0.69536900 1
Nd Nd3 1 0.25000000 0.51187800 0.19536900 1
Sn Sn4 1 0.25000000 0.67711200 0.58397700 1
Sn Sn5 1 0.25000000 0.17711200 0.91602300 1
Sn Sn6 1 0.75000000 0.32288800 0.41602300 1
Sn Sn7 1 0.75000000 0.82288800 0.08397700 1
Pt Pt8 1 0.25000000 0.78929600 0.90895600 1
Pt Pt9 1 0.25000000 0.28929600 0.59104400 1
Pt Pt10 1 0.75000000 0.71070400 0.40895600 1
Pt Pt11 1 0.75000000 0.21070400 0.09104400 1
| 62 | 62 |
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd4 Sn4 Pt4'
_cell_volume 282.80732229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.48812200 0.19536900 1.0
Nd Nd1 1 0.25000000 0.01187800 0.69536900 1.0
Nd Nd2 1 0.75000000 0.98812200 0.30463100 1.0
Nd Nd3 1 0.25000000 0.51187800 0.80463100 1.0
Sn Sn4 1 0.25000000 0.67711200 0.41602300 1.0
Sn Sn5 1 0.25000000 0.17711200 0.08397700 1.0
Sn Sn6 1 0.75000000 0.32288800 0.58397700 1.0
Sn Sn7 1 0.75000000 0.82288800 0.91602300 1.0
Pt Pt8 1 0.25000000 0.78929600 0.09104400 1.0
Pt Pt9 1 0.25000000 0.28929600 0.40895600 1.0
Pt Pt10 1 0.75000000 0.71070400 0.59104400 1.0
Pt Pt11 1 0.75000000 0.21070400 0.90895600 1.0
|
115 | 18,676 |
mp-1224395
| -0.387344 | 0 |
Hf(AlFe)6
| 0 |
['Al', 'Fe', 'Hf']
|
# generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48248296
_cell_length_b 6.48248296
_cell_length_c 6.48248296
_cell_angle_alpha 135.09165044
_cell_angle_beta 99.10092126
_cell_angle_gamma 97.67704175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(AlFe)6
_chemical_formula_sum 'Hf1 Al6 Fe6'
_cell_volume 177.71636434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.34373100 0.34373100 0.00000000 1
Al Al2 1 0.65626900 0.65626900 0.00000000 1
Al Al3 1 0.66501100 0.00000000 0.66501100 1
Al Al4 1 0.33498900 0.00000000 0.33498900 1
Al Al5 1 0.81600600 0.31600600 0.50000000 1
Al Al6 1 0.18399400 0.68399400 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
Fe Fe8 1 0.50000000 0.50000000 0.50000000 1
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.23875000 0.50000000 0.73875000 1
Fe Fe12 1 0.76125000 0.50000000 0.26125000 1
| 71 | 71 |
# generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95189600
_cell_length_b 8.41138601
_cell_length_c 8.53332601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(AlFe)6
_chemical_formula_sum 'Hf2 Al12 Fe12'
_cell_volume 355.43272948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.00000000 0.34373100 1.0
Al Al3 1 0.00000000 0.00000000 0.65626900 1.0
Al Al4 1 0.50000000 0.16501100 0.50000000 1.0
Al Al5 1 0.50000000 0.83498900 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.81600600 1.0
Al Al7 1 0.50000000 0.00000000 0.18399400 1.0
Al Al8 1 0.50000000 0.50000000 0.84373100 1.0
Al Al9 1 0.50000000 0.50000000 0.15626900 1.0
Al Al10 1 0.00000000 0.66501100 0.00000000 1.0
Al Al11 1 0.00000000 0.33498900 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.31600600 1.0
Al Al13 1 0.00000000 0.50000000 0.68399400 1.0
Fe Fe14 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.00000000 0.73875000 0.50000000 1.0
Fe Fe19 1 0.00000000 0.26125000 0.50000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe24 1 0.50000000 0.23875000 0.00000000 1.0
Fe Fe25 1 0.50000000 0.76125000 0.00000000 1.0
|
116 | 38,084 |
mp-1147589
| -2.055168 | 0 |
Ba2CuSeO2
| 0.047162 |
['Ba', 'Cu', 'O', 'Se']
|
# generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuSeO2
_chemical_formula_sum 'Ba2 Cu1 Se1 O2'
_cell_volume 124.19933801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74875400 1
Ba Ba1 1 0.50000000 0.50000000 0.25124600 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
| 123 | 123 |
# generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuSeO2
_chemical_formula_sum 'Ba2 Cu1 Se1 O2'
_cell_volume 124.19933801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74875400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25124600 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Se Se3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
|
117 | 32,792 |
mp-1248625
| -2.992132 | 3.3346 |
MgMn(SiO3)2
| 0.026166 |
['Mg', 'Mn', 'O', 'Si']
|
# generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47431510
_cell_length_b 6.88161282
_cell_length_c 6.88169865
_cell_angle_alpha 85.43523048
_cell_angle_beta 74.31265868
_cell_angle_gamma 74.31425770
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn(SiO3)2
_chemical_formula_sum 'Mg2 Mn2 Si4 O12'
_cell_volume 240.29064882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.74998400 0.24166900 0.75835200 1
Mg Mg1 1 0.25000700 0.75835400 0.24164500 1
Mn Mn2 1 0.74999400 0.89530600 0.10470800 1
Mn Mn3 1 0.24997900 0.10462300 0.89534300 1
Si Si4 1 0.20954900 0.21198500 0.38419900 1
Si Si5 1 0.29045600 0.61579700 0.78800900 1
Si Si6 1 0.70954700 0.38421300 0.21198800 1
Si Si7 1 0.79045900 0.78802200 0.61578900 1
O O8 1 0.42693600 0.34648300 0.35280600 1
O O9 1 0.07307500 0.64722100 0.65350600 1
O O10 1 0.57308700 0.65351200 0.64719700 1
O O11 1 0.92694700 0.35280500 0.34647100 1
O O12 1 0.12839000 0.14343500 0.61830600 1
O O13 1 0.37157300 0.38168600 0.85656500 1
O O14 1 0.87160500 0.85656200 0.38169100 1
O O15 1 0.62840700 0.61830800 0.14344500 1
O O16 1 0.83244500 0.21665800 0.03037900 1
O O17 1 0.66753700 0.96962900 0.78334300 1
O O18 1 0.33246400 0.03038600 0.21664800 1
O O19 1 0.16755700 0.78335000 0.96961100 1
| 15 | 15 |
# generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11198840
_cell_length_b 9.33683207
_cell_length_c 5.47431510
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.59253291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn(SiO3)2
_chemical_formula_sum 'Mg4 Mn4 Si8 O24'
_cell_volume 480.58129812
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.25833100 0.75000000 1.0
Mg Mg1 1 0.50000000 0.74166900 0.25000000 1.0
Mg Mg2 1 0.00000000 0.75833100 0.75000000 1.0
Mg Mg3 1 0.00000000 0.24166900 0.25000000 1.0
Mn Mn4 1 0.50000000 0.60469050 0.75000000 1.0
Mn Mn5 1 0.50000000 0.39530950 0.25000000 1.0
Mn Mn6 1 0.00000000 0.10469050 0.75000000 1.0
Mn Mn7 1 0.00000000 0.89530950 0.25000000 1.0
Si Si8 1 0.70191850 0.08609650 0.20956500 1.0
Si Si9 1 0.29808150 0.08609650 0.29043500 1.0
Si Si10 1 0.70191850 0.91390350 0.70956500 1.0
Si Si11 1 0.29808150 0.91390350 0.79043500 1.0
Si Si12 1 0.20191850 0.58609650 0.20956500 1.0
Si Si13 1 0.79808150 0.58609650 0.29043500 1.0
Si Si14 1 0.20191850 0.41390350 0.70956500 1.0
Si Si15 1 0.79808150 0.41390350 0.79043500 1.0
O O16 1 0.65036600 0.00315100 0.42695200 1.0
O O17 1 0.34963400 0.00315100 0.07304800 1.0
O O18 1 0.34963400 0.99684900 0.57304800 1.0
O O19 1 0.65036600 0.99684900 0.92695200 1.0
O O20 1 0.61914000 0.23742500 0.12840600 1.0
O O21 1 0.38086000 0.23742500 0.37159400 1.0
O O22 1 0.38086000 0.76257500 0.87159400 1.0
O O23 1 0.61914000 0.76257500 0.62840600 1.0
O O24 1 0.87649200 0.90685000 0.83246100 1.0
O O25 1 0.12350800 0.90685000 0.66753900 1.0
O O26 1 0.87649200 0.09315000 0.33246100 1.0
O O27 1 0.12350800 0.09315000 0.16753900 1.0
O O28 1 0.15036600 0.50315100 0.42695200 1.0
O O29 1 0.84963400 0.50315100 0.07304800 1.0
O O30 1 0.84963400 0.49684900 0.57304800 1.0
O O31 1 0.15036600 0.49684900 0.92695200 1.0
O O32 1 0.11914000 0.73742500 0.12840600 1.0
O O33 1 0.88086000 0.73742500 0.37159400 1.0
O O34 1 0.88086000 0.26257500 0.87159400 1.0
O O35 1 0.11914000 0.26257500 0.62840600 1.0
O O36 1 0.37649200 0.40685000 0.83246100 1.0
O O37 1 0.62350800 0.40685000 0.66753900 1.0
O O38 1 0.37649200 0.59315000 0.33246100 1.0
O O39 1 0.62350800 0.59315000 0.16753900 1.0
|
118 | 38,054 |
mp-1106129
| -1.548112 | 1.7887 |
Bi4Te2Br2O9
| 0.045569 |
['Bi', 'Br', 'O', 'Te']
|
# generated using pymatgen
data_Bi4Te2Br2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57048800
_cell_length_b 5.57048800
_cell_length_c 9.81697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Te2Br2O9
_chemical_formula_sum 'Bi4 Te2 Br2 O9'
_cell_volume 304.62410029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.54661100 1
Bi Bi1 1 0.50000000 0.00000000 0.54661100 1
Bi Bi2 1 0.00000000 0.00000000 0.79778800 1
Bi Bi3 1 0.50000000 0.50000000 0.80978500 1
Te Te4 1 0.50000000 0.50000000 0.25211100 1
Te Te5 1 0.00000000 0.00000000 0.30078700 1
Br Br6 1 0.50000000 0.00000000 0.98435800 1
Br Br7 1 0.00000000 0.50000000 0.98435800 1
O O8 1 0.74383700 0.74383700 0.68222800 1
O O9 1 0.25616300 0.25616300 0.68222800 1
O O10 1 0.74383700 0.25616300 0.68222800 1
O O11 1 0.25616300 0.74383700 0.68222800 1
O O12 1 0.73062200 0.73062200 0.34253800 1
O O13 1 0.26937800 0.26937800 0.34253800 1
O O14 1 0.73062200 0.26937800 0.34253800 1
O O15 1 0.26937800 0.73062200 0.34253800 1
O O16 1 0.00000000 0.00000000 0.49181600 1
| 99 | 99 |
# generated using pymatgen
data_Bi4Te2Br2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57048800
_cell_length_b 5.57048800
_cell_length_c 9.81697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Te2Br2O9
_chemical_formula_sum 'Bi4 Te2 Br2 O9'
_cell_volume 304.62410029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.54661100 1.0
Bi Bi1 1 0.50000000 0.00000000 0.54661100 1.0
Bi Bi2 1 0.00000000 0.00000000 0.79778800 1.0
Bi Bi3 1 0.50000000 0.50000000 0.80978500 1.0
Te Te4 1 0.50000000 0.50000000 0.25211100 1.0
Te Te5 1 0.00000000 0.00000000 0.30078700 1.0
Br Br6 1 0.50000000 0.00000000 0.98435800 1.0
Br Br7 1 0.00000000 0.50000000 0.98435800 1.0
O O8 1 0.74383700 0.74383700 0.68222800 1.0
O O9 1 0.25616300 0.25616300 0.68222800 1.0
O O10 1 0.74383700 0.25616300 0.68222800 1.0
O O11 1 0.25616300 0.74383700 0.68222800 1.0
O O12 1 0.73062200 0.73062200 0.34253800 1.0
O O13 1 0.26937800 0.26937800 0.34253800 1.0
O O14 1 0.73062200 0.26937800 0.34253800 1.0
O O15 1 0.26937800 0.73062200 0.34253800 1.0
O O16 1 0.00000000 0.00000000 0.49181600 1.0
|
119 | 12,354 |
mp-557163
| -3.319559 | 5.1521 |
TaPbF7
| 0 |
['F', 'Pb', 'Ta']
|
# generated using pymatgen
data_TaPbF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43392900
_cell_length_b 4.99580800
_cell_length_c 6.89135022
_cell_angle_alpha 85.97904932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPbF7
_chemical_formula_sum 'Ta2 Pb2 F14'
_cell_volume 255.30429765
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53365400 0.78234200 1
Ta Ta1 1 0.25000000 0.46634600 0.21765800 1
Pb Pb2 1 0.25000000 0.01445300 0.68361900 1
Pb Pb3 1 0.75000000 0.98554700 0.31638100 1
F F4 1 0.25000000 0.64532700 0.94936200 1
F F5 1 0.46947700 0.67338200 0.21130700 1
F F6 1 0.96947700 0.32661800 0.78869300 1
F F7 1 0.57856900 0.80094800 0.64119800 1
F F8 1 0.75000000 0.40482800 0.51208900 1
F F9 1 0.25000000 0.59517200 0.48791100 1
F F10 1 0.75000000 0.35467300 0.05063800 1
F F11 1 0.92143100 0.80094800 0.64119800 1
F F12 1 0.42143100 0.19905200 0.35880200 1
F F13 1 0.25000000 0.17100600 0.04921300 1
F F14 1 0.07856900 0.19905200 0.35880200 1
F F15 1 0.53052300 0.32661800 0.78869300 1
F F16 1 0.75000000 0.82899400 0.95078700 1
F F17 1 0.03052300 0.67338200 0.21130700 1
| 11 | 11 |
# generated using pymatgen
data_TaPbF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99580800
_cell_length_b 7.43392900
_cell_length_c 6.89135022
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.02095068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPbF7
_chemical_formula_sum 'Ta2 Pb2 F14'
_cell_volume 255.30429764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46634600 0.25000000 0.78234200 1.0
Ta Ta1 1 0.53365400 0.75000000 0.21765800 1.0
Pb Pb2 1 0.98554700 0.75000000 0.68361900 1.0
Pb Pb3 1 0.01445300 0.25000000 0.31638100 1.0
F F4 1 0.35467300 0.75000000 0.94936200 1.0
F F5 1 0.32661800 0.53052300 0.21130700 1.0
F F6 1 0.67338200 0.03052300 0.78869300 1.0
F F7 1 0.19905200 0.42143100 0.64119800 1.0
F F8 1 0.59517200 0.25000000 0.51208900 1.0
F F9 1 0.40482800 0.75000000 0.48791100 1.0
F F10 1 0.64532700 0.25000000 0.05063800 1.0
F F11 1 0.19905200 0.07856900 0.64119800 1.0
F F12 1 0.80094800 0.57856900 0.35880200 1.0
F F13 1 0.82899400 0.75000000 0.04921300 1.0
F F14 1 0.80094800 0.92143100 0.35880200 1.0
F F15 1 0.67338200 0.46947700 0.78869300 1.0
F F16 1 0.17100600 0.25000000 0.95078700 1.0
F F17 1 0.32661800 0.96947700 0.21130700 1.0
|
120 | 18,647 |
mp-1210309
| -2.016929 | 4.4469 |
Na3TbBr6
| 0 |
['Br', 'Na', 'Tb']
|
# generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73977000
_cell_length_b 7.38234000
_cell_length_c 13.16935394
_cell_angle_alpha 56.66832378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TbBr6
_chemical_formula_sum 'Na6 Tb2 Br12'
_cell_volume 628.68767718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.06630000 0.72821000 0.75831400 1
Na Na3 1 0.93370000 0.27179000 0.24168600 1
Na Na4 1 0.56630000 0.27179000 0.74168600 1
Na Na5 1 0.43370000 0.72821000 0.25831400 1
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80759900 0.75595500 0.57864000 1
Br Br9 1 0.19240100 0.24404500 0.42136000 1
Br Br10 1 0.30759900 0.24404500 0.92136000 1
Br Br11 1 0.69240100 0.75595500 0.07864000 1
Br Br12 1 0.42857800 0.89908700 0.73757200 1
Br Br13 1 0.57142200 0.10091300 0.26242800 1
Br Br14 1 0.92857800 0.10091300 0.76242800 1
Br Br15 1 0.07142200 0.89908700 0.23757200 1
Br Br16 1 0.32181900 0.61814400 0.56563400 1
Br Br17 1 0.67818100 0.38185600 0.43436600 1
Br Br18 1 0.82181900 0.38185600 0.93436600 1
Br Br19 1 0.17818100 0.61814400 0.06563400 1
| 14 | 14 |
# generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38234000
_cell_length_b 7.73977000
_cell_length_c 13.16935394
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.33167622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TbBr6
_chemical_formula_sum 'Na6 Tb2 Br12'
_cell_volume 628.68767696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.27179000 0.93370000 0.75831400 1.0
Na Na3 1 0.72821000 0.06630000 0.24168600 1.0
Na Na4 1 0.72821000 0.43370000 0.74168600 1.0
Na Na5 1 0.27179000 0.56630000 0.25831400 1.0
Tb Tb6 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.24404500 0.19240100 0.57864000 1.0
Br Br9 1 0.75595500 0.80759900 0.42136000 1.0
Br Br10 1 0.75595500 0.69240100 0.92136000 1.0
Br Br11 1 0.24404500 0.30759900 0.07864000 1.0
Br Br12 1 0.10091300 0.57142200 0.73757200 1.0
Br Br13 1 0.89908700 0.42857800 0.26242800 1.0
Br Br14 1 0.89908700 0.07142200 0.76242800 1.0
Br Br15 1 0.10091300 0.92857800 0.23757200 1.0
Br Br16 1 0.38185600 0.67818100 0.56563400 1.0
Br Br17 1 0.61814400 0.32181900 0.43436600 1.0
Br Br18 1 0.61814400 0.17818100 0.93436600 1.0
Br Br19 1 0.38185600 0.82181900 0.06563400 1.0
|
121 | 34,506 |
mp-10225
| -1.250903 | 0 |
NaVS2
| 0.03289 |
['Na', 'V', 'S']
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97969335
_cell_length_b 6.97969335
_cell_length_c 6.97969342
_cell_angle_alpha 29.64885799
_cell_angle_beta 29.64885799
_cell_angle_gamma 29.64885676
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 73.66568539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16621200 0.16621200 0.16621200 1
V V1 1 0.99775700 0.99775700 0.99775700 1
S S2 1 0.59772500 0.59772500 0.59772500 1
S S3 1 0.39830600 0.39830600 0.39830600 1
| 160 | 160 |
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57162008
_cell_length_b 3.57162008
_cell_length_c 20.00439116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na3 V3 S6'
_cell_volume 220.99705267
_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
Na Na0 1 0.66666667 0.33333333 0.16712133 1.0
Na Na1 1 0.33333333 0.66666667 0.50045467 1.0
Na Na2 1 0.00000000 0.00000000 0.83378800 1.0
V V3 1 0.00000000 0.00000000 0.00224300 1.0
V V4 1 0.66666667 0.33333333 0.33557633 1.0
V V5 1 0.33333333 0.66666667 0.66890967 1.0
S S6 1 0.33333333 0.66666667 0.06894167 1.0
S S7 1 0.33333333 0.66666667 0.26836067 1.0
S S8 1 0.00000000 0.00000000 0.40227500 1.0
S S9 1 0.00000000 0.00000000 0.60169400 1.0
S S10 1 0.66666667 0.33333333 0.73560833 1.0
S S11 1 0.66666667 0.33333333 0.93502733 1.0
|
122 | 32,212 |
mp-1219515
| -0.82429 | 0.652 |
Ru2SeS3
| 0.024427 |
['Ru', 'S', 'Se']
|
# generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74848100
_cell_length_b 5.74666300
_cell_length_c 5.74974968
_cell_angle_alpha 89.20557135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2SeS3
_chemical_formula_sum 'Ru4 Se2 S6'
_cell_volume 189.92232588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50313500 0.99235800 0.24814800 1
Ru Ru1 1 0.00313500 0.00764200 0.75185200 1
Ru Ru2 1 0.99506800 0.50009800 0.24034400 1
Ru Ru3 1 0.49506800 0.49990200 0.75965600 1
Se Se4 1 0.38365800 0.38272200 0.36688400 1
Se Se5 1 0.88365800 0.61727800 0.63311600 1
S S6 1 0.61721300 0.61727000 0.13064400 1
S S7 1 0.11721300 0.38273000 0.86935600 1
S S8 1 0.88660700 0.11331100 0.36103600 1
S S9 1 0.38660700 0.88668900 0.63896400 1
S S10 1 0.11431800 0.88611700 0.13545100 1
S S11 1 0.61431800 0.11388300 0.86454900 1
| 4 | 4 |
# generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74666300
_cell_length_b 5.74848100
_cell_length_c 5.74974968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.79442865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2SeS3
_chemical_formula_sum 'Ru4 Se2 S6'
_cell_volume 189.92232576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.99235800 0.49686500 0.75185200 1.0
Ru Ru1 1 0.00764200 0.99686500 0.24814800 1.0
Ru Ru2 1 0.50009800 0.00493200 0.75965600 1.0
Ru Ru3 1 0.49990200 0.50493200 0.24034400 1.0
Se Se4 1 0.38272200 0.61634200 0.63311600 1.0
Se Se5 1 0.61727800 0.11634200 0.36688400 1.0
S S6 1 0.61727000 0.38278700 0.86935600 1.0
S S7 1 0.38273000 0.88278700 0.13064400 1.0
S S8 1 0.11331100 0.11339300 0.63896400 1.0
S S9 1 0.88668900 0.61339300 0.36103600 1.0
S S10 1 0.88611700 0.88568200 0.86454900 1.0
S S11 1 0.11388300 0.38568200 0.13545100 1.0
|
123 | 2,434 |
mp-862866
| -0.741593 | 0 |
PaTe3
| 0 |
['Pa', 'Te']
|
# generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe3
_chemical_formula_sum 'Pa2 Te6'
_cell_volume 220.20319373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
Te Te2 1 0.82444200 0.17555800 0.75000000 1
Te Te3 1 0.35111700 0.17555800 0.75000000 1
Te Te4 1 0.82444200 0.64888300 0.75000000 1
Te Te5 1 0.17555800 0.82444200 0.25000000 1
Te Te6 1 0.64888300 0.82444200 0.25000000 1
Te Te7 1 0.17555800 0.35111700 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe3
_chemical_formula_sum 'Pa2 Te6'
_cell_volume 220.20318322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Pa Pa1 1 0.33333333 0.66666667 0.75000000 1.0
Te Te2 1 0.82444200 0.17555800 0.75000000 1.0
Te Te3 1 0.35111600 0.17555800 0.75000000 1.0
Te Te4 1 0.82444200 0.64888400 0.75000000 1.0
Te Te5 1 0.17555800 0.82444200 0.25000000 1.0
Te Te6 1 0.64888400 0.82444200 0.25000000 1.0
Te Te7 1 0.17555800 0.35111600 0.25000000 1.0
|
124 | 18,195 |
mp-1219977
| -0.611664 | 0 |
PrCuGe
| 0 |
['Cu', 'Ge', 'Pr']
|
# generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe
_chemical_formula_sum 'Pr1 Cu1 Ge1'
_cell_volume 64.69101580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
| 187 | 187 |
# generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe
_chemical_formula_sum 'Pr1 Cu1 Ge1'
_cell_volume 64.69101651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
|
125 | 30,357 |
mp-557296
| -2.567813 | 0.2077 |
Sr2MnSbO6
| 0.019964 |
['Mn', 'O', 'Sb', 'Sr']
|
# generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74008525
_cell_length_b 5.74008525
_cell_length_c 5.74008525
_cell_angle_alpha 121.64546057
_cell_angle_beta 121.64546057
_cell_angle_gamma 87.17284948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr2 Mn1 Sb1 O6'
_cell_volume 130.23496497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.73729700 0.73729700 0.00000000 1
O O5 1 0.24648100 0.24648100 0.49296100 1
O O6 1 0.24648100 0.75351900 0.00000000 1
O O7 1 0.75351900 0.75351900 0.50703900 1
O O8 1 0.26270300 0.26270300 0.00000000 1
O O9 1 0.75351900 0.24648100 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59673600
_cell_length_b 5.59673600
_cell_length_c 8.31549199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr4 Mn2 Sb2 O12'
_cell_volume 260.46992931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.76270300 1.0
O O9 1 0.24648050 0.24648050 0.00000000 1.0
O O10 1 0.24648050 0.75351950 0.00000000 1.0
O O11 1 0.25351950 0.25351950 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.73729700 1.0
O O13 1 0.75351950 0.24648050 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.26270300 1.0
O O15 1 0.74648050 0.74648050 0.50000000 1.0
O O16 1 0.74648050 0.25351950 0.50000000 1.0
O O17 1 0.75351950 0.75351950 0.00000000 1.0
O O18 1 0.50000000 0.50000000 0.23729700 1.0
O O19 1 0.25351950 0.74648050 0.50000000 1.0
|
126 | 23,420 |
mp-7376
| -0.500925 | 0 |
Sr3(AlSn)2
| 0.004529 |
['Sr', 'Al', 'Sn']
|
# generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57473288
_cell_length_b 10.57473288
_cell_length_c 10.57473288
_cell_angle_alpha 155.38474341
_cell_angle_beta 152.74732976
_cell_angle_gamma 37.04895311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlSn)2
_chemical_formula_sum 'Sr3 Al2 Sn2'
_cell_volume 225.22886024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18234600 0.18234600 0.00000000 1
Sr Sr1 1 0.81765400 0.81765400 0.00000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.43663600 0.93663600 0.50000000 1
Al Al4 1 0.56336400 0.06336400 0.50000000 1
Sn Sn5 1 0.35838500 0.35838500 0.00000000 1
Sn Sn6 1 0.64161500 0.64161500 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50823000
_cell_length_b 4.98257800
_cell_length_c 20.05367000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlSn)2
_chemical_formula_sum 'Sr6 Al4 Sn4'
_cell_volume 450.45772082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.31765400 1.0
Sr Sr1 1 0.00000000 0.00000000 0.18234600 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.00000000 0.81765400 1.0
Sr Sr4 1 0.50000000 0.50000000 0.68234600 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.06336400 1.0
Al Al7 1 0.50000000 0.00000000 0.43663600 1.0
Al Al8 1 0.50000000 0.00000000 0.56336400 1.0
Al Al9 1 0.00000000 0.50000000 0.93663600 1.0
Sn Sn10 1 0.50000000 0.50000000 0.14161500 1.0
Sn Sn11 1 0.00000000 0.00000000 0.35838500 1.0
Sn Sn12 1 0.00000000 0.00000000 0.64161500 1.0
Sn Sn13 1 0.50000000 0.50000000 0.85838500 1.0
|
127 | 36,867 |
mp-559094
| -1.066808 | 0.0685 |
Cu2H3ClO3
| 0.041061 |
['Cl', 'Cu', 'H', 'O']
|
# generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17330000
_cell_length_b 5.74176400
_cell_length_c 5.80105846
_cell_angle_alpha 89.40057715
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 205.61092908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.52707300 0.00754500 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.47292700 0.99245500 1
H H4 1 0.95962200 0.80208400 0.80992600 1
H H5 1 0.25000000 0.17383700 0.53404900 1
H H6 1 0.75000000 0.82616300 0.46595100 1
H H7 1 0.54037800 0.80208400 0.80992600 1
H H8 1 0.04037800 0.19791600 0.19007400 1
H H9 1 0.45962200 0.19791600 0.19007400 1
Cl Cl10 1 0.75000000 0.10882800 0.72054100 1
Cl Cl11 1 0.25000000 0.89117200 0.27945900 1
O O12 1 0.49322900 0.36704600 0.18462300 1
O O13 1 0.75000000 0.66947400 0.39668100 1
O O14 1 0.25000000 0.33052600 0.60331900 1
O O15 1 0.50677100 0.63295400 0.81537700 1
O O16 1 0.99322900 0.63295400 0.81537700 1
O O17 1 0.00677100 0.36704600 0.18462300 1
| 11 | 11 |
# generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74176400
_cell_length_b 6.17330000
_cell_length_c 5.80105846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59942285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 205.61092894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47292700 0.75000000 0.00754500 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.52707300 0.25000000 0.99245500 1.0
H H4 1 0.19791600 0.04037800 0.80992600 1.0
H H5 1 0.82616300 0.75000000 0.53404900 1.0
H H6 1 0.17383700 0.25000000 0.46595100 1.0
H H7 1 0.19791600 0.45962200 0.80992600 1.0
H H8 1 0.80208400 0.95962200 0.19007400 1.0
H H9 1 0.80208400 0.54037800 0.19007400 1.0
Cl Cl10 1 0.89117200 0.25000000 0.72054100 1.0
Cl Cl11 1 0.10882800 0.75000000 0.27945900 1.0
O O12 1 0.63295400 0.50677100 0.18462300 1.0
O O13 1 0.33052600 0.25000000 0.39668100 1.0
O O14 1 0.66947400 0.75000000 0.60331900 1.0
O O15 1 0.36704600 0.49322900 0.81537700 1.0
O O16 1 0.36704600 0.00677100 0.81537700 1.0
O O17 1 0.63295400 0.99322900 0.18462300 1.0
|
128 | 12,629 |
mp-1205575
| -2.894615 | 0 |
Sr2ScOsO6
| 0 |
['O', 'Os', 'Sc', 'Sr']
|
# generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72410718
_cell_length_b 5.72410718
_cell_length_c 5.72410718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScOsO6
_chemical_formula_sum 'Sr2 Sc1 Os1 O6'
_cell_volume 132.61977056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75654100 0.24345900 0.24345900 1
O O5 1 0.24345900 0.75654100 0.75654100 1
O O6 1 0.24345900 0.75654100 0.24345900 1
O O7 1 0.75654100 0.24345900 0.75654100 1
O O8 1 0.24345900 0.24345900 0.75654100 1
O O9 1 0.75654100 0.75654100 0.24345900 1
| 225 | 225 |
# generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09511001
_cell_length_b 8.09511001
_cell_length_c 8.09511001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScOsO6
_chemical_formula_sum 'Sr8 Sc4 Os4 O24'
_cell_volume 530.47908351
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24345900 0.00000000 1.0
O O17 1 0.00000000 0.75654100 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74345900 1.0
O O19 1 0.00000000 0.50000000 0.25654100 1.0
O O20 1 0.74345900 0.50000000 0.00000000 1.0
O O21 1 0.75654100 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74345900 0.50000000 1.0
O O23 1 0.00000000 0.25654100 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24345900 1.0
O O25 1 0.00000000 0.00000000 0.75654100 1.0
O O26 1 0.74345900 0.00000000 0.50000000 1.0
O O27 1 0.75654100 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24345900 0.50000000 1.0
O O29 1 0.50000000 0.75654100 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24345900 1.0
O O31 1 0.50000000 0.50000000 0.75654100 1.0
O O32 1 0.24345900 0.50000000 0.50000000 1.0
O O33 1 0.25654100 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74345900 0.00000000 1.0
O O35 1 0.50000000 0.25654100 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74345900 1.0
O O37 1 0.50000000 0.00000000 0.25654100 1.0
O O38 1 0.24345900 0.00000000 0.00000000 1.0
O O39 1 0.25654100 0.50000000 0.00000000 1.0
|
129 | 11,119 |
mp-1187051
| -0.416091 | 0 |
Sm2CdIn
| 0 |
['Cd', 'In', 'Sm']
|
# generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41378205
_cell_length_b 5.41378205
_cell_length_c 5.41378205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdIn
_chemical_formula_sum 'Sm2 Cd1 In1'
_cell_volume 112.19856587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65624400
_cell_length_b 7.65624400
_cell_length_c 7.65624400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdIn
_chemical_formula_sum 'Sm8 Cd4 In4'
_cell_volume 448.79426327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
130 | 30,006 |
mp-1019378
| -1.333715 | 3.7523 |
Al3GaN4
| 0.018787 |
['Al', 'Ga', 'N']
|
# generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3GaN4
_chemical_formula_sum 'Al3 Ga1 N4'
_cell_volume 87.03083196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.74405100 0.74405100 0.25594900 1
N N5 1 0.74405100 0.25594900 0.74405100 1
N N6 1 0.25594900 0.74405100 0.74405100 1
N N7 1 0.25594900 0.25594900 0.25594900 1
| 215 | 215 |
# generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3GaN4
_chemical_formula_sum 'Al3 Ga1 N4'
_cell_volume 87.03083196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.74405100 0.74405100 0.25594900 1.0
N N5 1 0.74405100 0.25594900 0.74405100 1.0
N N6 1 0.25594900 0.74405100 0.74405100 1.0
N N7 1 0.25594900 0.25594900 0.25594900 1.0
|
131 | 21,128 |
mp-1189929
| -2.418342 | 2.5122 |
Li2PtF6
| 0.001012 |
['F', 'Li', 'Pt']
|
# generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74930900
_cell_length_b 4.73384400
_cell_length_c 10.46205334
_cell_angle_alpha 63.16877099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.88994228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48236900 0.66529200 0.83683500 1
Li Li1 1 0.98236900 0.33470800 0.66316500 1
Li Li2 1 0.51763100 0.33470800 0.16316500 1
Li Li3 1 0.01763100 0.66529200 0.33683500 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.79462100 0.29710400 0.49804300 1
F F7 1 0.29462100 0.70289600 0.00195700 1
F F8 1 0.20537900 0.70289600 0.50195700 1
F F9 1 0.70537900 0.29710400 0.99804300 1
F F10 1 0.68774500 0.64416600 0.66138700 1
F F11 1 0.18774500 0.35583400 0.83861300 1
F F12 1 0.31225500 0.35583400 0.33861300 1
F F13 1 0.81225500 0.64416600 0.16138700 1
F F14 1 0.30531600 0.03325200 0.65980100 1
F F15 1 0.80531600 0.96674800 0.84019900 1
F F16 1 0.69468400 0.96674800 0.34019900 1
F F17 1 0.19468400 0.03325200 0.15980100 1
| 14 | 14 |
# generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73384400
_cell_length_b 4.74930900
_cell_length_c 10.46205334
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.83122901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.88994234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66529200 0.01763100 0.66316500 1.0
Li Li1 1 0.33470800 0.51763100 0.83683500 1.0
Li Li2 1 0.33470800 0.98236900 0.33683500 1.0
Li Li3 1 0.66529200 0.48236900 0.16316500 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
F F6 1 0.29710400 0.70537900 0.00195700 1.0
F F7 1 0.70289600 0.20537900 0.49804300 1.0
F F8 1 0.70289600 0.29462100 0.99804300 1.0
F F9 1 0.29710400 0.79462100 0.50195700 1.0
F F10 1 0.64416600 0.81225500 0.83861300 1.0
F F11 1 0.35583400 0.31225500 0.66138700 1.0
F F12 1 0.35583400 0.18774500 0.16138700 1.0
F F13 1 0.64416600 0.68774500 0.33861300 1.0
F F14 1 0.03325200 0.19468400 0.84019900 1.0
F F15 1 0.96674800 0.69468400 0.65980100 1.0
F F16 1 0.96674800 0.80531600 0.15980100 1.0
F F17 1 0.03325200 0.30531600 0.34019900 1.0
|
132 | 521 |
mp-29364
| -2.198206 | 2.9218 |
Li5SbO5
| 0 |
['Li', 'Sb', 'O']
|
# generated using pymatgen
data_Li5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31822342
_cell_length_b 5.31822342
_cell_length_c 5.87935709
_cell_angle_alpha 72.59971515
_cell_angle_beta 72.59971515
_cell_angle_gamma 44.97075560
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbO5
_chemical_formula_sum 'Li5 Sb1 O5'
_cell_volume 111.19838723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71134400 0.71134400 0.65830000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.31140600 0.31140600 0.86075700 1
Li Li3 1 0.68859400 0.68859400 0.13924300 1
Li Li4 1 0.28865600 0.28865600 0.34170000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.85609900 0.85609900 0.82624300 1
O O7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.15685400 0.15685400 0.68292500 1
O O9 1 0.84314600 0.84314600 0.31707500 1
O O10 1 0.14390100 0.14390100 0.17375700 1
| 12 | 12 |
# generated using pymatgen
data_Li5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82783400
_cell_length_b 4.06788400
_cell_length_c 5.87935709
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.88382711
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbO5
_chemical_formula_sum 'Li10 Sb2 O10'
_cell_volume 222.39677459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28865600 0.00000000 0.65830000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.18859400 0.50000000 0.86075700 1.0
Li Li3 1 0.31140600 0.00000000 0.13924300 1.0
Li Li4 1 0.21134400 0.50000000 0.34170000 1.0
Li Li5 1 0.78865600 0.50000000 0.65830000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.68859400 0.00000000 0.86075700 1.0
Li Li8 1 0.81140600 0.50000000 0.13924300 1.0
Li Li9 1 0.71134400 0.00000000 0.34170000 1.0
Sb Sb10 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.14390100 0.00000000 0.82624300 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
O O14 1 0.34314600 0.50000000 0.68292500 1.0
O O15 1 0.15685400 0.00000000 0.31707500 1.0
O O16 1 0.35609900 0.50000000 0.17375700 1.0
O O17 1 0.64390100 0.50000000 0.82624300 1.0
O O18 1 0.50000000 0.00000000 0.00000000 1.0
O O19 1 0.84314600 0.00000000 0.68292500 1.0
O O20 1 0.65685400 0.50000000 0.31707500 1.0
O O21 1 0.85609900 0.00000000 0.17375700 1.0
|
133 | 22,843 |
mp-3827
| -1.00159 | 0 |
KFeS2
| 0.004089 |
['K', 'Fe', 'S']
|
# generated using pymatgen
data_KFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64715640
_cell_length_b 6.64715640
_cell_length_c 5.37102030
_cell_angle_alpha 78.46385042
_cell_angle_beta 78.46385042
_cell_angle_gamma 116.23401461
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeS2
_chemical_formula_sum 'K2 Fe2 S4'
_cell_volume 197.02372265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64188200 0.35811800 0.75000000 1
K K1 1 0.35811800 0.64188200 0.25000000 1
Fe Fe2 1 0.99792000 0.00208000 0.25000000 1
Fe Fe3 1 0.00208000 0.99792000 0.75000000 1
S S4 1 0.29667100 0.08443400 0.40275800 1
S S5 1 0.91556600 0.70332900 0.09724200 1
S S6 1 0.08443400 0.29667100 0.90275800 1
S S7 1 0.70332900 0.91556600 0.59724200 1
| 15 | 15 |
# generated using pymatgen
data_KFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02187400
_cell_length_b 11.28858000
_cell_length_c 5.37102030
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.24872747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeS2
_chemical_formula_sum 'K4 Fe4 S8'
_cell_volume 394.04744540
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85811800 0.75000000 1.0
K K1 1 0.50000000 0.14188200 0.25000000 1.0
K K2 1 0.00000000 0.35811800 0.75000000 1.0
K K3 1 0.00000000 0.64188200 0.25000000 1.0
Fe Fe4 1 0.50000000 0.50208000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.49792000 0.75000000 1.0
Fe Fe6 1 0.00000000 0.00208000 0.25000000 1.0
Fe Fe7 1 0.00000000 0.99792000 0.75000000 1.0
S S8 1 0.80944750 0.89388150 0.40275800 1.0
S S9 1 0.19055250 0.89388150 0.09724200 1.0
S S10 1 0.80944750 0.10611850 0.90275800 1.0
S S11 1 0.19055250 0.10611850 0.59724200 1.0
S S12 1 0.30944750 0.39388150 0.40275800 1.0
S S13 1 0.69055250 0.39388150 0.09724200 1.0
S S14 1 0.30944750 0.60611850 0.90275800 1.0
S S15 1 0.69055250 0.60611850 0.59724200 1.0
|
134 | 27,610 |
mp-1186253
| -0.200196 | 0 |
Nd2MgCd
| 0.01325 |
['Cd', 'Mg', 'Nd']
|
# generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46980471
_cell_length_b 5.46980471
_cell_length_c 5.46980471
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgCd
_chemical_formula_sum 'Nd2 Mg1 Cd1'
_cell_volume 115.71787879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73547200
_cell_length_b 7.73547200
_cell_length_c 7.73547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgCd
_chemical_formula_sum 'Nd8 Mg4 Cd4'
_cell_volume 462.87151594
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
135 | 14,848 |
mp-4574
| -3.207074 | 0 |
YbTaO4
| 0 |
['Yb', 'Ta', 'O']
|
# generated using pymatgen
data_YbTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58313800
_cell_length_b 5.05917600
_cell_length_c 5.52807324
_cell_angle_alpha 84.34325453
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTaO4
_chemical_formula_sum 'Yb2 Ta2 O8'
_cell_volume 155.38599549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.77378400 0.00000000 0.75000000 1
Yb Yb1 1 0.22621600 0.00000000 0.25000000 1
Ta Ta2 1 0.71171500 0.50000000 0.25000000 1
Ta Ta3 1 0.28828500 0.50000000 0.75000000 1
O O4 1 0.56136900 0.28058700 0.01587000 1
O O5 1 0.56136900 0.71941300 0.48413000 1
O O6 1 0.43863100 0.71941300 0.98413000 1
O O7 1 0.43863100 0.28058700 0.51587000 1
O O8 1 0.08158000 0.74942900 0.59765500 1
O O9 1 0.08158000 0.25057100 0.90234500 1
O O10 1 0.91842000 0.25057100 0.40234500 1
O O11 1 0.91842000 0.74942900 0.09765500 1
| 13 | 13 |
# generated using pymatgen
data_YbTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05917600
_cell_length_b 5.58313800
_cell_length_c 5.52807324
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.65674547
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTaO4
_chemical_formula_sum 'Yb2 Ta2 O8'
_cell_volume 155.38599535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.22621600 0.75000000 1.0
Yb Yb1 1 0.00000000 0.77378400 0.25000000 1.0
Ta Ta2 1 0.50000000 0.28828500 0.25000000 1.0
Ta Ta3 1 0.50000000 0.71171500 0.75000000 1.0
O O4 1 0.71941300 0.43863100 0.01587000 1.0
O O5 1 0.28058700 0.43863100 0.48413000 1.0
O O6 1 0.28058700 0.56136900 0.98413000 1.0
O O7 1 0.71941300 0.56136900 0.51587000 1.0
O O8 1 0.25057100 0.91842000 0.59765500 1.0
O O9 1 0.74942900 0.91842000 0.90234500 1.0
O O10 1 0.74942900 0.08158000 0.40234500 1.0
O O11 1 0.25057100 0.08158000 0.09765500 1.0
|
136 | 39,620 |
mp-1184112
| -0.181006 | 0 |
Er2MgOs
| 0.052676 |
['Er', 'Mg', 'Os']
|
# generated using pymatgen
data_Er2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95701794
_cell_length_b 4.95701794
_cell_length_c 4.95701794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgOs
_chemical_formula_sum 'Er2 Mg1 Os1'
_cell_volume 86.12841880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Er2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01028200
_cell_length_b 7.01028200
_cell_length_c 7.01028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgOs
_chemical_formula_sum 'Er8 Mg4 Os4'
_cell_volume 344.51367515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
137 | 5,862 |
mp-551131
| -1.501035 | 0 |
Co2AsClO4
| 0 |
['As', 'Cl', 'Co', 'O']
|
# generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71263200
_cell_length_b 4.99458800
_cell_length_c 6.95958971
_cell_angle_alpha 88.50540921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2AsClO4
_chemical_formula_sum 'Co4 As2 Cl2 O8'
_cell_volume 233.25360786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.34968400 0.73091900 1
Co Co2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.75000000 0.65031600 0.26908100 1
As As4 1 0.75000000 0.51007900 0.76008100 1
As As5 1 0.25000000 0.48992100 0.23991900 1
Cl Cl6 1 0.25000000 0.83432600 0.76745500 1
Cl Cl7 1 0.75000000 0.16567400 0.23254500 1
O O8 1 0.04387100 0.69446600 0.20137700 1
O O9 1 0.25000000 0.32354500 0.45324400 1
O O10 1 0.45612900 0.69446600 0.20137700 1
O O11 1 0.95612900 0.30553400 0.79862300 1
O O12 1 0.75000000 0.67645500 0.54675600 1
O O13 1 0.25000000 0.24008600 0.06445900 1
O O14 1 0.54387100 0.30553400 0.79862300 1
O O15 1 0.75000000 0.75991400 0.93554100 1
| 11 | 11 |
# generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99458800
_cell_length_b 6.71263200
_cell_length_c 6.95958971
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.49459079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2AsClO4
_chemical_formula_sum 'Co4 As2 Cl2 O8'
_cell_volume 233.25360789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.34968400 0.75000000 0.26908100 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.65031600 0.25000000 0.73091900 1.0
As As4 1 0.51007900 0.25000000 0.23991900 1.0
As As5 1 0.48992100 0.75000000 0.76008100 1.0
Cl Cl6 1 0.83432600 0.75000000 0.23254500 1.0
Cl Cl7 1 0.16567400 0.25000000 0.76745500 1.0
O O8 1 0.69446600 0.95612900 0.79862300 1.0
O O9 1 0.32354500 0.75000000 0.54675600 1.0
O O10 1 0.69446600 0.54387100 0.79862300 1.0
O O11 1 0.30553400 0.04387100 0.20137700 1.0
O O12 1 0.67645500 0.25000000 0.45324400 1.0
O O13 1 0.24008600 0.75000000 0.93554100 1.0
O O14 1 0.30553400 0.45612900 0.20137700 1.0
O O15 1 0.75991400 0.25000000 0.06445900 1.0
|
138 | 24,283 |
mp-1228329
| -0.729637 | 0 |
Ba2PtAu
| 0.006256 |
['Au', 'Ba', 'Pt']
|
# generated using pymatgen
data_Ba2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44637868
_cell_length_b 6.44637868
_cell_length_c 4.84685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.11544761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PtAu
_chemical_formula_sum 'Ba2 Pt1 Au1'
_cell_volume 131.83344154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13725200 0.86274800 0.50000000 1
Ba Ba1 1 0.86332900 0.13667100 0.00000000 1
Pt Pt2 1 0.42386200 0.57613800 0.50000000 1
Au Au3 1 0.57555800 0.42444200 0.00000000 1
| 38 | 38 |
# generated using pymatgen
data_Ba2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50297000
_cell_length_b 12.08083000
_cell_length_c 4.84685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PtAu
_chemical_formula_sum 'Ba4 Pt2 Au2'
_cell_volume 263.66688312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86274800 0.50000000 1.0
Ba Ba1 1 0.50000000 0.63667100 0.00000000 1.0
Ba Ba2 1 0.50000000 0.36274800 0.50000000 1.0
Ba Ba3 1 0.00000000 0.13667100 0.00000000 1.0
Pt Pt4 1 0.00000000 0.57613800 0.50000000 1.0
Pt Pt5 1 0.50000000 0.07613800 0.50000000 1.0
Au Au6 1 0.50000000 0.92444200 0.00000000 1.0
Au Au7 1 0.00000000 0.42444200 0.00000000 1.0
|
139 | 31,902 |
mp-7121
| -0.345447 | 0 |
Dy(AlSi)2
| 0.023948 |
['Dy', 'Al', 'Si']
|
# generated using pymatgen
data_Dy(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21513612
_cell_length_b 4.21513612
_cell_length_c 6.55666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000195
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(AlSi)2
_chemical_formula_sum 'Dy1 Al2 Si2'
_cell_volume 100.88732988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.35477900 1
Al Al2 1 0.33333300 0.66666700 0.64522100 1
Si Si3 1 0.66666700 0.33333300 0.74069600 1
Si Si4 1 0.33333300 0.66666700 0.25930400 1
| 164 | 164 |
# generated using pymatgen
data_Dy(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21513612
_cell_length_b 4.21513612
_cell_length_c 6.55666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(AlSi)2
_chemical_formula_sum 'Dy1 Al2 Si2'
_cell_volume 100.88733165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.35477900 1.0
Al Al2 1 0.33333333 0.66666667 0.64522100 1.0
Si Si3 1 0.66666667 0.33333333 0.74069600 1.0
Si Si4 1 0.33333333 0.66666667 0.25930400 1.0
|
140 | 24,517 |
mp-1079307
| -0.719393 | 0 |
Dy3(CoGe2)2
| 0.007275 |
['Co', 'Dy', 'Ge']
|
# generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70432638
_cell_length_b 5.70432638
_cell_length_c 8.00740058
_cell_angle_alpha 73.56770493
_cell_angle_beta 73.56770493
_cell_angle_gamma 42.99322886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CoGe2)2
_chemical_formula_sum 'Dy3 Co2 Ge4'
_cell_volume 169.26513590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37655700 0.37655700 0.69326400 1
Dy Dy1 1 0.62344300 0.62344300 0.30673600 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.30909600 0.30909600 0.37157100 1
Co Co4 1 0.69090400 0.69090400 0.62842900 1
Ge Ge5 1 0.09829000 0.09829000 0.59979100 1
Ge Ge6 1 0.90171000 0.90171000 0.40020900 1
Ge Ge7 1 0.71002200 0.71002200 0.92045100 1
Ge Ge8 1 0.28997800 0.28997800 0.07954900 1
| 12 | 12 |
# generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61505801
_cell_length_b 4.18065800
_cell_length_c 8.00740058
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.69986099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CoGe2)2
_chemical_formula_sum 'Dy6 Co4 Ge8'
_cell_volume 338.53027235
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87655700 0.50000000 0.30673600 1.0
Dy Dy1 1 0.62344300 0.00000000 0.69326400 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy3 1 0.37655700 0.00000000 0.30673600 1.0
Dy Dy4 1 0.12344300 0.50000000 0.69326400 1.0
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.80909600 0.50000000 0.62842900 1.0
Co Co7 1 0.69090400 0.00000000 0.37157100 1.0
Co Co8 1 0.30909600 0.00000000 0.62842900 1.0
Co Co9 1 0.19090400 0.50000000 0.37157100 1.0
Ge Ge10 1 0.59829000 0.50000000 0.40020900 1.0
Ge Ge11 1 0.90171000 0.00000000 0.59979100 1.0
Ge Ge12 1 0.71002200 0.00000000 0.07954900 1.0
Ge Ge13 1 0.78997800 0.50000000 0.92045100 1.0
Ge Ge14 1 0.09829000 0.00000000 0.40020900 1.0
Ge Ge15 1 0.40171000 0.50000000 0.59979100 1.0
Ge Ge16 1 0.21002200 0.50000000 0.07954900 1.0
Ge Ge17 1 0.28997800 0.00000000 0.92045100 1.0
|
141 | 2,678 |
mp-1219582
| -3.223603 | 5.4953 |
RbAlNiF6
| 0 |
['Al', 'F', 'Ni', 'Rb']
|
# generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15251844
_cell_length_b 7.15251844
_cell_length_c 7.15251844
_cell_angle_alpha 120.30071011
_cell_angle_beta 119.52020841
_cell_angle_gamma 90.15648464
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlNiF6
_chemical_formula_sum 'Rb2 Al2 Ni2 F12'
_cell_volume 259.07319782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62119300 0.87119300 0.75000000 1
Rb Rb1 1 0.37880700 0.12880700 0.25000000 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.04875600 0.79875600 0.25000000 1
F F7 1 0.66387500 0.41387500 0.25000000 1
F F8 1 0.05773600 0.83796800 0.64056600 1
F F9 1 0.69740300 0.41717000 0.85943400 1
F F10 1 0.69740300 0.83796800 0.28023200 1
F F11 1 0.05773600 0.41717000 0.21976800 1
F F12 1 0.95124400 0.20124400 0.75000000 1
F F13 1 0.33612500 0.58612500 0.75000000 1
F F14 1 0.94226400 0.16203200 0.35943400 1
F F15 1 0.30259700 0.58283000 0.14056600 1
F F16 1 0.30259700 0.16203200 0.71976800 1
F F17 1 0.94226400 0.58283000 0.78023200 1
| 74 | 74 |
# generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11998400
_cell_length_b 7.20432600
_cell_length_c 10.10136599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlNiF6
_chemical_formula_sum 'Rb4 Al4 Ni4 F24'
_cell_volume 518.14639483
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.12880700 1.0
Rb Rb1 1 0.00000000 0.25000000 0.87119300 1.0
Rb Rb2 1 0.50000000 0.25000000 0.62880700 1.0
Rb Rb3 1 0.50000000 0.75000000 0.37119300 1.0
Al Al4 1 0.25000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.25000000 0.25000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.25000000 0.20124400 1.0
F F13 1 0.50000000 0.75000000 0.08612500 1.0
F F14 1 0.78960100 0.43016700 0.37243100 1.0
F F15 1 0.71039900 0.56983300 0.87243100 1.0
F F16 1 0.28960100 0.56983300 0.87243100 1.0
F F17 1 0.21039900 0.43016700 0.37243100 1.0
F F18 1 0.00000000 0.75000000 0.79875600 1.0
F F19 1 0.50000000 0.25000000 0.91387500 1.0
F F20 1 0.21039900 0.56983300 0.62756900 1.0
F F21 1 0.28960100 0.43016700 0.12756900 1.0
F F22 1 0.71039900 0.43016700 0.12756900 1.0
F F23 1 0.78960100 0.56983300 0.62756900 1.0
F F24 1 0.50000000 0.75000000 0.70124400 1.0
F F25 1 0.00000000 0.25000000 0.58612500 1.0
F F26 1 0.28960100 0.93016700 0.87243100 1.0
F F27 1 0.21039900 0.06983300 0.37243100 1.0
F F28 1 0.78960100 0.06983300 0.37243100 1.0
F F29 1 0.71039900 0.93016700 0.87243100 1.0
F F30 1 0.50000000 0.25000000 0.29875600 1.0
F F31 1 0.00000000 0.75000000 0.41387500 1.0
F F32 1 0.71039900 0.06983300 0.12756900 1.0
F F33 1 0.78960100 0.93016700 0.62756900 1.0
F F34 1 0.21039900 0.93016700 0.62756900 1.0
F F35 1 0.28960100 0.06983300 0.12756900 1.0
|
142 | 44,684 |
mp-1207143
| -0.20816 | 0 |
LaCd2Cu
| 0.076967 |
['Cd', 'Cu', 'La']
|
# generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05825866
_cell_length_b 5.05825866
_cell_length_c 5.05825866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd2Cu
_chemical_formula_sum 'La1 Cd2 Cu1'
_cell_volume 91.51411909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
| 216 | 216 |
# generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15345800
_cell_length_b 7.15345800
_cell_length_c 7.15345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd2Cu
_chemical_formula_sum 'La4 Cd8 Cu4'
_cell_volume 366.05647619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu13 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.25000000 0.25000000 1.0
|
143 | 27,252 |
mp-1225505
| -0.386353 | 0 |
Er2InAg
| 0.011913 |
['Ag', 'Er', 'In']
|
# generated using pymatgen
data_Er2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66906800
_cell_length_b 3.66906800
_cell_length_c 7.37895600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InAg
_chemical_formula_sum 'Er2 In1 Ag1'
_cell_volume 99.33594833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76550300 1
Er Er1 1 0.00000000 0.00000000 0.23449700 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_Er2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66906800
_cell_length_b 3.66906800
_cell_length_c 7.37895600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InAg
_chemical_formula_sum 'Er2 In1 Ag1'
_cell_volume 99.33594833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76550300 1.0
Er Er1 1 0.00000000 0.00000000 0.23449700 1.0
In In2 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
|
144 | 31,341 |
mp-2498
| -0.029181 | 0 |
PrOs2
| 0.022335 |
['Pr', 'Os']
|
# generated using pymatgen
data_PrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47059525
_cell_length_b 5.47059525
_cell_length_c 5.47059525
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOs2
_chemical_formula_sum 'Pr2 Os4'
_cell_volume 115.76805980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Os Os2 1 0.12500000 0.62500000 0.12500000 1
Os Os3 1 0.12500000 0.12500000 0.62500000 1
Os Os4 1 0.62500000 0.12500000 0.12500000 1
Os Os5 1 0.12500000 0.12500000 0.12500000 1
| 227 | 227 |
# generated using pymatgen
data_PrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73659000
_cell_length_b 7.73659000
_cell_length_c 7.73659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOs2
_chemical_formula_sum 'Pr8 Os16'
_cell_volume 463.07223864
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr2 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr4 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr7 1 0.00000000 0.00000000 0.00000000 1.0
Os Os8 1 0.37500000 0.37500000 0.62500000 1.0
Os Os9 1 0.12500000 0.37500000 0.87500000 1.0
Os Os10 1 0.37500000 0.12500000 0.87500000 1.0
Os Os11 1 0.12500000 0.12500000 0.62500000 1.0
Os Os12 1 0.37500000 0.87500000 0.12500000 1.0
Os Os13 1 0.12500000 0.87500000 0.37500000 1.0
Os Os14 1 0.37500000 0.62500000 0.37500000 1.0
Os Os15 1 0.12500000 0.62500000 0.12500000 1.0
Os Os16 1 0.87500000 0.37500000 0.12500000 1.0
Os Os17 1 0.62500000 0.37500000 0.37500000 1.0
Os Os18 1 0.87500000 0.12500000 0.37500000 1.0
Os Os19 1 0.62500000 0.12500000 0.12500000 1.0
Os Os20 1 0.87500000 0.87500000 0.62500000 1.0
Os Os21 1 0.62500000 0.87500000 0.87500000 1.0
Os Os22 1 0.87500000 0.62500000 0.87500000 1.0
Os Os23 1 0.62500000 0.62500000 0.62500000 1.0
|
145 | 25,706 |
mp-1217205
| -1.524383 | 0 |
Ti5CuS10
| 0.009471 |
['Cu', 'S', 'Ti']
|
# generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuS10
_chemical_formula_sum 'Ti5 Cu1 S10'
_cell_volume 295.62693287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30552100 0.60118000 0.10080000 1
Ti Ti1 1 0.69447900 0.39882000 0.89920000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.09787600 0.19768000 0.70496400 1
Ti Ti4 1 0.90212400 0.80232000 0.29503600 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.38305000 0.34606800 0.60101200 1
S S7 1 0.18732000 0.94556900 0.20267900 1
S S8 1 0.98401400 0.54786000 0.80369500 1
S S9 1 0.78370900 0.14714700 0.40112900 1
S S10 1 0.58481500 0.74621500 0.00166900 1
S S11 1 0.21629100 0.85285300 0.59887100 1
S S12 1 0.01598600 0.45214000 0.19630500 1
S S13 1 0.81268000 0.05443100 0.79732100 1
S S14 1 0.61695000 0.65393200 0.39898800 1
S S15 1 0.41518500 0.25378500 0.99833100 1
| 2 | 2 |
# generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuS10
_chemical_formula_sum 'Ti5 Cu1 S10'
_cell_volume 295.62693285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30552100 0.60118000 0.10080000 1.0
Ti Ti1 1 0.69447900 0.39882000 0.89920000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.09787600 0.19768000 0.70496400 1.0
Ti Ti4 1 0.90212400 0.80232000 0.29503600 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.38305000 0.34606800 0.60101200 1.0
S S7 1 0.18732000 0.94556900 0.20267900 1.0
S S8 1 0.98401400 0.54786000 0.80369500 1.0
S S9 1 0.78370900 0.14714700 0.40112900 1.0
S S10 1 0.58481500 0.74621500 0.00166900 1.0
S S11 1 0.21629100 0.85285300 0.59887100 1.0
S S12 1 0.01598600 0.45214000 0.19630500 1.0
S S13 1 0.81268000 0.05443100 0.79732100 1.0
S S14 1 0.61695000 0.65393200 0.39898800 1.0
S S15 1 0.41518500 0.25378500 0.99833100 1.0
|
146 | 39,824 |
mp-25972
| -2.389876 | 1.0953 |
MnPO4
| 0.052522 |
['Mn', 'O', 'P']
|
# generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29690857
_cell_length_b 6.22656601
_cell_length_c 5.44837395
_cell_angle_alpha 77.04571076
_cell_angle_beta 56.26324962
_cell_angle_gamma 46.69103962
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPO4
_chemical_formula_sum 'Mn2 P2 O8'
_cell_volume 144.68101914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28850400 0.21149600 0.28850400 1
Mn Mn1 1 0.03850400 0.96149600 0.03850400 1
P P2 1 0.63551300 0.86448700 0.63551300 1
P P3 1 0.38551300 0.61448700 0.38551300 1
O O4 1 0.25386400 0.92841000 0.30378100 1
O O5 1 0.59614200 0.02861700 0.85922500 1
O O6 1 0.32159000 0.99613600 0.73605600 1
O O7 1 0.30378100 0.51394400 0.25386400 1
O O8 1 0.22138300 0.65385800 0.73398400 1
O O9 1 0.85922500 0.51601600 0.59614200 1
O O10 1 0.73605600 0.94621900 0.32159000 1
O O11 1 0.73398400 0.39077500 0.22138300 1
| 43 | 43 |
# generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51543800
_cell_length_b 9.39782200
_cell_length_c 11.16514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPO4
_chemical_formula_sum 'Mn8 P8 O32'
_cell_volume 578.72407712
_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
Mn Mn0 1 0.50000000 0.21149600 0.50000000 1.0
Mn Mn1 1 0.75000000 0.96149600 0.25000000 1.0
Mn Mn2 1 0.50000000 0.71149600 0.00000000 1.0
Mn Mn3 1 0.75000000 0.46149600 0.75000000 1.0
Mn Mn4 1 0.00000000 0.71149600 0.50000000 1.0
Mn Mn5 1 0.25000000 0.46149600 0.25000000 1.0
Mn Mn6 1 0.00000000 0.21149600 0.00000000 1.0
Mn Mn7 1 0.25000000 0.96149600 0.75000000 1.0
P P8 1 0.50000000 0.86448700 0.50000000 1.0
P P9 1 0.75000000 0.61448700 0.25000000 1.0
P P10 1 0.50000000 0.36448700 0.00000000 1.0
P P11 1 0.75000000 0.11448700 0.75000000 1.0
P P12 1 0.00000000 0.36448700 0.50000000 1.0
P P13 1 0.25000000 0.11448700 0.25000000 1.0
P P14 1 0.00000000 0.86448700 0.00000000 1.0
P P15 1 0.25000000 0.61448700 0.75000000 1.0
O O16 1 0.86609550 0.72117750 0.34113700 1.0
O O17 1 0.19392100 0.27231650 0.56237950 1.0
O O18 1 0.61609550 0.97117750 0.40886300 1.0
O O19 1 0.13390450 0.72117750 0.65886300 1.0
O O20 1 0.44392100 0.52231650 0.68762050 1.0
O O21 1 0.80607900 0.27231650 0.43762050 1.0
O O22 1 0.38390450 0.97117750 0.59113700 1.0
O O23 1 0.55607900 0.52231650 0.31237950 1.0
O O24 1 0.86609550 0.22117750 0.84113700 1.0
O O25 1 0.19392100 0.77231650 0.06237950 1.0
O O26 1 0.61609550 0.47117750 0.90886300 1.0
O O27 1 0.13390450 0.22117750 0.15886300 1.0
O O28 1 0.44392100 0.02231650 0.18762050 1.0
O O29 1 0.80607900 0.77231650 0.93762050 1.0
O O30 1 0.38390450 0.47117750 0.09113700 1.0
O O31 1 0.55607900 0.02231650 0.81237950 1.0
O O32 1 0.36609550 0.22117750 0.34113700 1.0
O O33 1 0.69392100 0.77231650 0.56237950 1.0
O O34 1 0.11609550 0.47117750 0.40886300 1.0
O O35 1 0.63390450 0.22117750 0.65886300 1.0
O O36 1 0.94392100 0.02231650 0.68762050 1.0
O O37 1 0.30607900 0.77231650 0.43762050 1.0
O O38 1 0.88390450 0.47117750 0.59113700 1.0
O O39 1 0.05607900 0.02231650 0.31237950 1.0
O O40 1 0.36609550 0.72117750 0.84113700 1.0
O O41 1 0.69392100 0.27231650 0.06237950 1.0
O O42 1 0.11609550 0.97117750 0.90886300 1.0
O O43 1 0.63390450 0.72117750 0.15886300 1.0
O O44 1 0.94392100 0.52231650 0.18762050 1.0
O O45 1 0.30607900 0.27231650 0.93762050 1.0
O O46 1 0.88390450 0.97117750 0.09113700 1.0
O O47 1 0.05607900 0.52231650 0.81237950 1.0
|
147 | 17,914 |
mp-755352
| -3.167899 | 4.4196 |
Li2HfO3
| 0 |
['Li', 'Hf', 'O']
|
# generated using pymatgen
data_Li2HfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26663162
_cell_length_b 5.26663162
_cell_length_c 5.41137379
_cell_angle_alpha 78.47069047
_cell_angle_beta 78.47069047
_cell_angle_gamma 117.83917274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HfO3
_chemical_formula_sum 'Li4 Hf2 O6'
_cell_volume 122.37440588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92419200 0.07580800 0.25000000 1
Li Li1 1 0.24182500 0.75817500 0.25000000 1
Li Li2 1 0.07580800 0.92419200 0.75000000 1
Li Li3 1 0.75817500 0.24182500 0.75000000 1
Hf Hf4 1 0.59077800 0.40922200 0.25000000 1
Hf Hf5 1 0.40922200 0.59077800 0.75000000 1
O O6 1 0.19710800 0.34812800 0.51535200 1
O O7 1 0.34812800 0.19710800 0.01535200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.80289200 0.65187200 0.48464800 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.65187200 0.80289200 0.98464800 1
| 15 | 15 |
# generated using pymatgen
data_Li2HfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43769799
_cell_length_b 9.02114599
_cell_length_c 5.41137379
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.77807961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HfO3
_chemical_formula_sum 'Li8 Hf4 O12'
_cell_volume 244.74881150
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57580800 0.25000000 1.0
Li Li1 1 0.50000000 0.25817500 0.25000000 1.0
Li Li2 1 0.50000000 0.42419200 0.75000000 1.0
Li Li3 1 0.50000000 0.74182500 0.75000000 1.0
Li Li4 1 0.00000000 0.07580800 0.25000000 1.0
Li Li5 1 0.00000000 0.75817500 0.25000000 1.0
Li Li6 1 0.00000000 0.92419200 0.75000000 1.0
Li Li7 1 0.00000000 0.24182500 0.75000000 1.0
Hf Hf8 1 0.50000000 0.90922200 0.25000000 1.0
Hf Hf9 1 0.50000000 0.09077800 0.75000000 1.0
Hf Hf10 1 0.00000000 0.40922200 0.25000000 1.0
Hf Hf11 1 0.00000000 0.59077800 0.75000000 1.0
O O12 1 0.72738200 0.07551000 0.51535200 1.0
O O13 1 0.72738200 0.92449000 0.01535200 1.0
O O14 1 0.75000000 0.75000000 0.50000000 1.0
O O15 1 0.27261800 0.92449000 0.48464800 1.0
O O16 1 0.75000000 0.25000000 0.00000000 1.0
O O17 1 0.27261800 0.07551000 0.98464800 1.0
O O18 1 0.22738200 0.57551000 0.51535200 1.0
O O19 1 0.22738200 0.42449000 0.01535200 1.0
O O20 1 0.25000000 0.25000000 0.50000000 1.0
O O21 1 0.77261800 0.42449000 0.48464800 1.0
O O22 1 0.25000000 0.75000000 0.00000000 1.0
O O23 1 0.77261800 0.57551000 0.98464800 1.0
|
148 | 39,460 |
mp-776331
| -2.207413 | 0 |
Zr5N5O2
| 0.05133 |
['Zr', 'N', 'O']
|
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52583513
_cell_length_b 5.52583513
_cell_length_c 9.25826218
_cell_angle_alpha 75.04193980
_cell_angle_beta 75.04193980
_cell_angle_gamma 32.74625665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5N5O2
_chemical_formula_sum 'Zr5 N5 O2'
_cell_volume 147.28032574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12100400 0.12100400 0.07110300 1
Zr Zr1 1 0.70652400 0.70652400 0.69028000 1
Zr Zr2 1 0.30117000 0.30117000 0.30734800 1
Zr Zr3 1 0.89594600 0.89594600 0.91805400 1
Zr Zr4 1 0.00420600 0.00420600 0.49537700 1
N N5 1 0.51303200 0.51303200 0.98824700 1
N N6 1 0.66043700 0.66043700 0.44212000 1
N N7 1 0.74490000 0.74490000 0.14301500 1
N N8 1 0.27189500 0.27189500 0.84799500 1
N N9 1 0.34733600 0.34733600 0.55101400 1
O O10 1 0.05134700 0.05134700 0.70717900 1
O O11 1 0.96012300 0.96012300 0.28181500 1
| 8 | 8 |
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60348400
_cell_length_b 3.11537200
_cell_length_c 9.25826218
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.60606426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5N5O2
_chemical_formula_sum 'Zr10 N10 O4'
_cell_volume 294.56065124
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62100400 0.50000000 0.92889700 1.0
Zr Zr1 1 0.70652400 0.00000000 0.30972000 1.0
Zr Zr2 1 0.80117000 0.50000000 0.69265200 1.0
Zr Zr3 1 0.89594600 0.00000000 0.08194600 1.0
Zr Zr4 1 0.50420600 0.50000000 0.50462300 1.0
Zr Zr5 1 0.12100400 0.00000000 0.92889700 1.0
Zr Zr6 1 0.20652400 0.50000000 0.30972000 1.0
Zr Zr7 1 0.30117000 0.00000000 0.69265200 1.0
Zr Zr8 1 0.39594600 0.50000000 0.08194600 1.0
Zr Zr9 1 0.00420600 0.00000000 0.50462300 1.0
N N10 1 0.51303200 0.00000000 0.01175300 1.0
N N11 1 0.66043700 0.00000000 0.55788000 1.0
N N12 1 0.74490000 0.00000000 0.85698500 1.0
N N13 1 0.77189500 0.50000000 0.15200500 1.0
N N14 1 0.84733600 0.50000000 0.44898600 1.0
N N15 1 0.01303200 0.50000000 0.01175300 1.0
N N16 1 0.16043700 0.50000000 0.55788000 1.0
N N17 1 0.24490000 0.50000000 0.85698500 1.0
N N18 1 0.27189500 0.00000000 0.15200500 1.0
N N19 1 0.34733600 0.00000000 0.44898600 1.0
O O20 1 0.55134700 0.50000000 0.29282100 1.0
O O21 1 0.96012300 0.00000000 0.71818500 1.0
O O22 1 0.05134700 0.00000000 0.29282100 1.0
O O23 1 0.46012300 0.50000000 0.71818500 1.0
|
149 | 5,797 |
mp-27791
| -3.112903 | 4.1268 |
SrBe3O4
| 0 |
['Be', 'O', 'Sr']
|
# generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBe3O4
_chemical_formula_sum 'Sr2 Be6 O8'
_cell_volume 166.28814136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Sr Sr1 1 0.33333300 0.66666700 0.25000000 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Be Be3 1 0.00000000 0.00000000 0.50000000 1
Be Be4 1 0.33333300 0.66666700 0.57125300 1
Be Be5 1 0.33333300 0.66666700 0.92874700 1
Be Be6 1 0.66666700 0.33333300 0.42874700 1
Be Be7 1 0.66666700 0.33333300 0.07125300 1
O O8 1 0.66611700 0.00000000 0.50000000 1
O O9 1 0.33388300 0.33388300 0.00000000 1
O O10 1 0.66666700 0.33333300 0.25000000 1
O O11 1 0.33333300 0.66666700 0.75000000 1
O O12 1 0.66611700 0.00000000 0.00000000 1
O O13 1 0.33388300 0.33388300 0.50000000 1
O O14 1 0.00000000 0.66611700 0.50000000 1
O O15 1 0.00000000 0.66611700 0.00000000 1
| 190 | 190 |
# generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBe3O4
_chemical_formula_sum 'Sr2 Be6 O8'
_cell_volume 166.28814804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.75000000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.25000000 1.0
Be Be2 1 0.00000000 0.00000000 0.00000000 1.0
Be Be3 1 0.00000000 0.00000000 0.50000000 1.0
Be Be4 1 0.33333333 0.66666667 0.57125300 1.0
Be Be5 1 0.33333333 0.66666667 0.92874700 1.0
Be Be6 1 0.66666667 0.33333333 0.42874700 1.0
Be Be7 1 0.66666667 0.33333333 0.07125300 1.0
O O8 1 0.66611700 0.00000000 0.50000000 1.0
O O9 1 0.33388300 0.33388300 0.00000000 1.0
O O10 1 0.66666667 0.33333333 0.25000000 1.0
O O11 1 0.33333333 0.66666667 0.75000000 1.0
O O12 1 0.66611700 0.00000000 0.00000000 1.0
O O13 1 0.33388300 0.33388300 0.50000000 1.0
O O14 1 0.00000000 0.66611700 0.50000000 1.0
O O15 1 0.00000000 0.66611700 0.00000000 1.0
|
150 | 36,817 |
mp-20324
| -2.195956 | 0 |
Ba2LuCu3O7
| 0.0403 |
['Ba', 'Cu', 'Lu', 'O']
|
# generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuCu3O7
_chemical_formula_sum 'Ba2 Lu1 Cu3 O7'
_cell_volume 175.70477974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18213700 1
Ba Ba1 1 0.50000000 0.50000000 0.81786300 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.35819500 1
Cu Cu4 1 0.00000000 0.00000000 0.64180500 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.50000000 0.38362300 1
O O8 1 0.00000000 0.50000000 0.61637700 1
O O9 1 0.50000000 0.00000000 0.38419400 1
O O10 1 0.50000000 0.00000000 0.61580600 1
O O11 1 0.00000000 0.00000000 0.15998000 1
O O12 1 0.00000000 0.00000000 0.84002000 1
| 47 | 47 |
# generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuCu3O7
_chemical_formula_sum 'Ba2 Lu1 Cu3 O7'
_cell_volume 175.70477974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18213700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81786300 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.35819500 1.0
Cu Cu4 1 0.00000000 0.00000000 0.64180500 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.38362300 1.0
O O8 1 0.00000000 0.50000000 0.61637700 1.0
O O9 1 0.50000000 0.00000000 0.38419400 1.0
O O10 1 0.50000000 0.00000000 0.61580600 1.0
O O11 1 0.00000000 0.00000000 0.15998000 1.0
O O12 1 0.00000000 0.00000000 0.84002000 1.0
|
151 | 33,444 |
mp-849493
| -2.891395 | 3.702 |
Li2FeF4
| 0.028642 |
['F', 'Fe', 'Li']
|
# generated using pymatgen
data_Li2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37266900
_cell_length_b 5.63266500
_cell_length_c 5.86708683
_cell_angle_alpha 61.54574892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeF4
_chemical_formula_sum 'Li4 Fe2 F8'
_cell_volume 156.10367602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65290200 0.34715400 0.17752700 1
Li Li1 1 0.70294700 0.12760300 0.81946000 1
Li Li2 1 0.20294700 0.87239700 0.18054000 1
Li Li3 1 0.15290200 0.65284600 0.82247300 1
Fe Fe4 1 0.17216200 0.25495500 0.49688500 1
Fe Fe5 1 0.67216200 0.74504500 0.50311500 1
F F6 1 0.99980100 0.98935100 0.37886800 1
F F7 1 0.53447100 0.01517800 0.14491200 1
F F8 1 0.32219800 0.50669000 0.14719300 1
F F9 1 0.82439900 0.45902000 0.40305100 1
F F10 1 0.32439900 0.54098000 0.59694900 1
F F11 1 0.82219800 0.49331000 0.85280700 1
F F12 1 0.03447100 0.98482200 0.85508800 1
F F13 1 0.49980100 0.01064900 0.62113200 1
| 4 | 4 |
# generated using pymatgen
data_Li2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63266500
_cell_length_b 5.37266900
_cell_length_c 5.86708683
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.45425108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeF4
_chemical_formula_sum 'Li4 Fe2 F8'
_cell_volume 156.10367614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65284600 0.34709800 0.17752700 1.0
Li Li1 1 0.87239700 0.29705300 0.81946000 1.0
Li Li2 1 0.12760300 0.79705300 0.18054000 1.0
Li Li3 1 0.34715400 0.84709800 0.82247300 1.0
Fe Fe4 1 0.74504500 0.82783800 0.49688500 1.0
Fe Fe5 1 0.25495500 0.32783800 0.50311500 1.0
F F6 1 0.01064900 0.00019900 0.37886800 1.0
F F7 1 0.98482200 0.46552900 0.14491200 1.0
F F8 1 0.49331000 0.67780200 0.14719300 1.0
F F9 1 0.54098000 0.17560100 0.40305100 1.0
F F10 1 0.45902000 0.67560100 0.59694900 1.0
F F11 1 0.50669000 0.17780200 0.85280700 1.0
F F12 1 0.01517800 0.96552900 0.85508800 1.0
F F13 1 0.98935100 0.50019900 0.62113200 1.0
|
152 | 29,418 |
mp-753348
| -1.426732 | 0.235 |
Fe(CoO2)2
| 0.016975 |
['Co', 'Fe', 'O']
|
# generated using pymatgen
data_Fe(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93989310
_cell_length_b 5.93989310
_cell_length_c 5.93989310
_cell_angle_alpha 60.86450801
_cell_angle_beta 88.64537120
_cell_angle_gamma 119.30660125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoO2)2
_chemical_formula_sum 'Fe2 Co4 O8'
_cell_volume 149.88971250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.12161200 0.25000000 0.12838800 1
Co Co4 1 0.87838800 0.75000000 0.87161200 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.74129300 0.48105200 0.27765500 1
O O7 1 0.74129300 0.01894800 0.73975800 1
O O8 1 0.74672600 0.48146400 0.73473700 1
O O9 1 0.28379900 0.01853600 0.73473700 1
O O10 1 0.71620100 0.98146400 0.26526300 1
O O11 1 0.25327400 0.51853600 0.26526300 1
O O12 1 0.25870700 0.98105200 0.26024200 1
O O13 1 0.25870700 0.51894800 0.72234500 1
| 74 | 74 |
# generated using pymatgen
data_Fe(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00203832
_cell_length_b 6.01734011
_cell_length_c 8.30039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoO2)2
_chemical_formula_sum 'Fe4 Co8 O16'
_cell_volume 299.77942469
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.25000000 0.25000000 0.25000000 1.0
Co Co5 1 0.00000000 0.75000000 0.37838800 1.0
Co Co6 1 0.00000000 0.25000000 0.62161200 1.0
Co Co7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.75000000 0.75000000 0.75000000 1.0
Co Co9 1 0.50000000 0.25000000 0.87838800 1.0
Co Co10 1 0.50000000 0.75000000 0.12161200 1.0
Co Co11 1 0.75000000 0.25000000 0.25000000 1.0
O O12 1 0.50000000 0.48105200 0.25870700 1.0
O O13 1 0.50000000 0.01894800 0.25870700 1.0
O O14 1 0.73146350 0.25000000 0.48473750 1.0
O O15 1 0.26853650 0.25000000 0.48473750 1.0
O O16 1 0.73146350 0.75000000 0.51526250 1.0
O O17 1 0.26853650 0.75000000 0.51526250 1.0
O O18 1 0.50000000 0.98105200 0.74129300 1.0
O O19 1 0.50000000 0.51894800 0.74129300 1.0
O O20 1 0.00000000 0.98105200 0.75870700 1.0
O O21 1 0.00000000 0.51894800 0.75870700 1.0
O O22 1 0.23146350 0.75000000 0.98473750 1.0
O O23 1 0.76853650 0.75000000 0.98473750 1.0
O O24 1 0.23146350 0.25000000 0.01526250 1.0
O O25 1 0.76853650 0.25000000 0.01526250 1.0
O O26 1 0.00000000 0.48105200 0.24129300 1.0
O O27 1 0.00000000 0.01894800 0.24129300 1.0
|
153 | 27,108 |
mp-1185443
| -0.399021 | 0 |
LiYbPb2
| 0.01226 |
['Li', 'Pb', 'Yb']
|
# generated using pymatgen
data_LiYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32193454
_cell_length_b 5.32193454
_cell_length_c 5.32193454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbPb2
_chemical_formula_sum 'Li1 Yb1 Pb2'
_cell_volume 106.58438573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_LiYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52635200
_cell_length_b 7.52635200
_cell_length_c 7.52635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbPb2
_chemical_formula_sum 'Li4 Yb4 Pb8'
_cell_volume 426.33754370
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb8 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb9 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb10 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb11 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb12 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb13 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb14 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb15 1 0.25000000 0.75000000 0.25000000 1.0
|
154 | 21,140 |
mp-1207880
| -0.535804 | 0 |
USnRh2
| 0.001478 |
['Rh', 'Sn', 'U']
|
# generated using pymatgen
data_USnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41804000
_cell_length_b 7.01680400
_cell_length_c 9.85251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnRh2
_chemical_formula_sum 'U4 Sn4 Rh8'
_cell_volume 305.43297164
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.30853700 0.09868000 1
U U1 1 0.75000000 0.69146300 0.90132000 1
U U2 1 0.75000000 0.80853700 0.40132000 1
U U3 1 0.25000000 0.19146300 0.59868000 1
Sn Sn4 1 0.25000000 0.78805800 0.14012000 1
Sn Sn5 1 0.75000000 0.21194200 0.85988000 1
Sn Sn6 1 0.75000000 0.28805800 0.35988000 1
Sn Sn7 1 0.25000000 0.71194200 0.64012000 1
Rh Rh8 1 0.25000000 0.52697800 0.39051400 1
Rh Rh9 1 0.75000000 0.47302200 0.60948600 1
Rh Rh10 1 0.75000000 0.02697800 0.10948600 1
Rh Rh11 1 0.25000000 0.97302200 0.89051400 1
Rh Rh12 1 0.25000000 0.07607700 0.32132100 1
Rh Rh13 1 0.75000000 0.92392300 0.67867900 1
Rh Rh14 1 0.75000000 0.57607700 0.17867900 1
Rh Rh15 1 0.25000000 0.42392300 0.82132100 1
| 62 | 62 |
# generated using pymatgen
data_USnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41804000
_cell_length_b 7.01680400
_cell_length_c 9.85251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnRh2
_chemical_formula_sum 'U4 Sn4 Rh8'
_cell_volume 305.43297164
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.30853700 0.09868000 1.0
U U1 1 0.75000000 0.69146300 0.90132000 1.0
U U2 1 0.75000000 0.80853700 0.40132000 1.0
U U3 1 0.25000000 0.19146300 0.59868000 1.0
Sn Sn4 1 0.25000000 0.78805800 0.14012000 1.0
Sn Sn5 1 0.75000000 0.21194200 0.85988000 1.0
Sn Sn6 1 0.75000000 0.28805800 0.35988000 1.0
Sn Sn7 1 0.25000000 0.71194200 0.64012000 1.0
Rh Rh8 1 0.25000000 0.52697800 0.39051400 1.0
Rh Rh9 1 0.75000000 0.47302200 0.60948600 1.0
Rh Rh10 1 0.75000000 0.02697800 0.10948600 1.0
Rh Rh11 1 0.25000000 0.97302200 0.89051400 1.0
Rh Rh12 1 0.25000000 0.07607700 0.32132100 1.0
Rh Rh13 1 0.75000000 0.92392300 0.67867900 1.0
Rh Rh14 1 0.75000000 0.57607700 0.17867900 1.0
Rh Rh15 1 0.25000000 0.42392300 0.82132100 1.0
|
155 | 870 |
mp-23177
| -0.692099 | 2.4641 |
HgBr
| 0 |
['Hg', 'Br']
|
# generated using pymatgen
data_HgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66579404
_cell_length_b 6.66579404
_cell_length_c 6.66579404
_cell_angle_alpha 136.31053051
_cell_angle_beta 136.31053051
_cell_angle_gamma 63.50061387
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBr
_chemical_formula_sum 'Hg2 Br2'
_cell_volume 139.48106979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.88405500 0.88405500 0.00000000 1
Hg Hg1 1 0.11594500 0.11594500 0.00000000 1
Br Br2 1 0.65680400 0.65680400 0.00000000 1
Br Br3 1 0.34319600 0.34319600 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_HgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96058600
_cell_length_b 4.96058600
_cell_length_c 11.33650801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBr
_chemical_formula_sum 'Hg4 Br4'
_cell_volume 278.96213996
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000000 0.50000000 0.61594500 1.0
Hg Hg1 1 0.00000000 0.00000000 0.88405500 1.0
Hg Hg2 1 0.00000000 0.00000000 0.11594500 1.0
Hg Hg3 1 0.50000000 0.50000000 0.38405500 1.0
Br Br4 1 0.50000000 0.50000000 0.84319600 1.0
Br Br5 1 0.00000000 0.00000000 0.65680400 1.0
Br Br6 1 0.00000000 0.00000000 0.34319600 1.0
Br Br7 1 0.50000000 0.50000000 0.15680400 1.0
|
156 | 39,614 |
mp-1183051
| 0.053216 | 0 |
AcLa3
| 0.053216 |
['Ac', 'La']
|
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 316.16606771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
La La2 1 0.16348900 0.32697800 0.25000000 1
La La3 1 0.67302200 0.83651100 0.25000000 1
La La4 1 0.16348900 0.83651100 0.25000000 1
La La5 1 0.83651100 0.67302200 0.75000000 1
La La6 1 0.32697800 0.16348900 0.75000000 1
La La7 1 0.83651100 0.16348900 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 316.16605820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
La La2 1 0.16348900 0.32697800 0.25000000 1.0
La La3 1 0.67302200 0.83651100 0.25000000 1.0
La La4 1 0.16348900 0.83651100 0.25000000 1.0
La La5 1 0.83651100 0.67302200 0.75000000 1.0
La La6 1 0.32697800 0.16348900 0.75000000 1.0
La La7 1 0.83651100 0.16348900 0.75000000 1.0
|
157 | 10,540 |
mp-1079700
| -0.754651 | 0 |
Dy6CoTe2
| 0 |
['Co', 'Dy', 'Te']
|
# generated using pymatgen
data_Dy6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35091429
_cell_length_b 8.35091429
_cell_length_c 3.89122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6CoTe2
_chemical_formula_sum 'Dy6 Co1 Te2'
_cell_volume 235.00922262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.40182600 0.50000000 1
Dy Dy1 1 0.59817400 0.59817400 0.50000000 1
Dy Dy2 1 0.40182600 0.00000000 0.50000000 1
Dy Dy3 1 0.00000000 0.76394000 0.00000000 1
Dy Dy4 1 0.23606000 0.23606000 0.00000000 1
Dy Dy5 1 0.76394000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.33333300 0.66666700 0.00000000 1
Te Te8 1 0.66666700 0.33333300 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_Dy6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35091429
_cell_length_b 8.35091429
_cell_length_c 3.89122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6CoTe2
_chemical_formula_sum 'Dy6 Co1 Te2'
_cell_volume 235.00922818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.40182600 0.50000000 1.0
Dy Dy1 1 0.59817400 0.59817400 0.50000000 1.0
Dy Dy2 1 0.40182600 0.00000000 0.50000000 1.0
Dy Dy3 1 0.00000000 0.76394000 0.00000000 1.0
Dy Dy4 1 0.23606000 0.23606000 0.00000000 1.0
Dy Dy5 1 0.76394000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.33333333 0.66666667 0.00000000 1.0
Te Te8 1 0.66666667 0.33333333 0.00000000 1.0
|
158 | 29,218 |
mp-1220417
| -0.197017 | 0 |
Nb6PdRh
| 0.017379 |
['Nb', 'Pd', 'Rh']
|
# generated using pymatgen
data_Nb6PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18900200
_cell_length_b 5.18900200
_cell_length_c 5.18900200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6PdRh
_chemical_formula_sum 'Nb6 Pd1 Rh1'
_cell_volume 139.71772782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.75198200 1
Nb Nb1 1 0.50000000 0.24801800 0.00000000 1
Nb Nb2 1 0.75198200 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.24801800 1
Nb Nb4 1 0.50000000 0.75198200 0.00000000 1
Nb Nb5 1 0.24801800 0.00000000 0.50000000 1
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
| 200 | 200 |
# generated using pymatgen
data_Nb6PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18900200
_cell_length_b 5.18900200
_cell_length_c 5.18900200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6PdRh
_chemical_formula_sum 'Nb6 Pd1 Rh1'
_cell_volume 139.71772782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.75198200 1.0
Nb Nb1 1 0.50000000 0.24801800 0.00000000 1.0
Nb Nb2 1 0.75198200 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.24801800 1.0
Nb Nb4 1 0.50000000 0.75198200 0.00000000 1.0
Nb Nb5 1 0.24801800 0.00000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1.0
|
159 | 4,828 |
mp-29562
| -1.376332 | 0 |
Tl2MoCl6
| 0 |
['Cl', 'Mo', 'Tl']
|
# generated using pymatgen
data_Tl2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11543452
_cell_length_b 7.11543452
_cell_length_c 7.11543452
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2MoCl6
_chemical_formula_sum 'Tl2 Mo1 Cl6'
_cell_volume 254.73538782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.23800300 0.76199700 0.23800300 1
Cl Cl4 1 0.23800300 0.76199700 0.76199700 1
Cl Cl5 1 0.76199700 0.23800300 0.23800300 1
Cl Cl6 1 0.76199700 0.76199700 0.23800300 1
Cl Cl7 1 0.23800300 0.23800300 0.76199700 1
Cl Cl8 1 0.76199700 0.23800300 0.76199700 1
| 225 | 225 |
# generated using pymatgen
data_Tl2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06274400
_cell_length_b 10.06274400
_cell_length_c 10.06274400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2MoCl6
_chemical_formula_sum 'Tl8 Mo4 Cl24'
_cell_volume 1018.94155141
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 1.0
Tl Tl1 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl2 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl4 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl5 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl6 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.73800300 1.0
Cl Cl13 1 0.00000000 0.76199700 0.00000000 1.0
Cl Cl14 1 0.00000000 0.23800300 0.00000000 1.0
Cl Cl15 1 0.76199700 0.00000000 0.00000000 1.0
Cl Cl16 1 0.73800300 0.50000000 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.26199700 1.0
Cl Cl18 1 0.00000000 0.00000000 0.23800300 1.0
Cl Cl19 1 0.00000000 0.26199700 0.50000000 1.0
Cl Cl20 1 0.00000000 0.73800300 0.50000000 1.0
Cl Cl21 1 0.76199700 0.50000000 0.50000000 1.0
Cl Cl22 1 0.73800300 0.00000000 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.76199700 1.0
Cl Cl24 1 0.50000000 0.50000000 0.23800300 1.0
Cl Cl25 1 0.50000000 0.76199700 0.50000000 1.0
Cl Cl26 1 0.50000000 0.23800300 0.50000000 1.0
Cl Cl27 1 0.26199700 0.00000000 0.50000000 1.0
Cl Cl28 1 0.23800300 0.50000000 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.76199700 1.0
Cl Cl30 1 0.50000000 0.00000000 0.73800300 1.0
Cl Cl31 1 0.50000000 0.26199700 0.00000000 1.0
Cl Cl32 1 0.50000000 0.73800300 0.00000000 1.0
Cl Cl33 1 0.26199700 0.50000000 0.00000000 1.0
Cl Cl34 1 0.23800300 0.00000000 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.26199700 1.0
|
160 | 11,470 |
mp-9274
| -0.461998 | 1.4027 |
Rb3Sb2Au3
| 0 |
['Rb', 'Sb', 'Au']
|
# generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28966327
_cell_length_b 8.28966327
_cell_length_c 8.28966308
_cell_angle_alpha 47.35309048
_cell_angle_beta 47.35309048
_cell_angle_gamma 47.35308810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb3 Sb2 Au3'
_cell_volume 281.94274241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.91821900 0.91821900 0.91821900 1
Rb Rb2 1 0.08178100 0.08178100 0.08178100 1
Sb Sb3 1 0.24773500 0.24773500 0.24773500 1
Sb Sb4 1 0.75226500 0.75226500 0.75226500 1
Au Au5 1 0.00000000 0.50000000 0.50000000 1
Au Au6 1 0.50000000 0.00000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65780812
_cell_length_b 6.65780812
_cell_length_c 22.03377898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb9 Sb6 Au9'
_cell_volume 845.82821806
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.83333333 1.0
Rb Rb1 1 0.00000000 0.00000000 0.91821900 1.0
Rb Rb2 1 0.33333333 0.66666667 0.74844767 1.0
Rb Rb3 1 0.33333333 0.66666667 0.16666667 1.0
Rb Rb4 1 0.66666667 0.33333333 0.25155233 1.0
Rb Rb5 1 0.00000000 0.00000000 0.08178100 1.0
Rb Rb6 1 1.00000000 1.00000000 0.50000000 1.0
Rb Rb7 1 0.33333333 0.66666667 0.58488567 1.0
Rb Rb8 1 0.66666667 0.33333333 0.41511433 1.0
Sb Sb9 1 0.33333333 0.66666667 0.91440167 1.0
Sb Sb10 1 0.00000000 0.00000000 0.75226500 1.0
Sb Sb11 1 0.00000000 0.00000000 0.24773500 1.0
Sb Sb12 1 0.66666667 0.33333333 0.08559833 1.0
Sb Sb13 1 0.66666667 0.33333333 0.58106833 1.0
Sb Sb14 1 0.33333333 0.66666667 0.41893167 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
Au Au16 1 0.50000000 0.50000000 0.00000000 1.0
Au Au17 1 0.50000000 0.00000000 0.00000000 1.0
Au Au18 1 0.66666667 0.83333333 0.33333333 1.0
Au Au19 1 0.16666667 0.83333333 0.33333333 1.0
Au Au20 1 0.16666667 0.33333333 0.33333333 1.0
Au Au21 1 0.33333333 0.16666667 0.66666667 1.0
Au Au22 1 0.83333333 0.16666667 0.66666667 1.0
Au Au23 1 0.83333333 0.66666667 0.66666667 1.0
|
161 | 6,111 |
mp-1184689
| -0.422468 | 0 |
Ho2NiRu
| 0 |
['Ho', 'Ni', 'Ru']
|
# generated using pymatgen
data_Ho2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77485168
_cell_length_b 4.77485168
_cell_length_c 4.77485168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2NiRu
_chemical_formula_sum 'Ho2 Ni1 Ru1'
_cell_volume 76.97765176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Ho2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75266000
_cell_length_b 6.75266000
_cell_length_c 6.75266000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2NiRu
_chemical_formula_sum 'Ho8 Ni4 Ru4'
_cell_volume 307.91060762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
162 | 31,628 |
mp-1187927
| -0.364178 | 0 |
YbAlHg2
| 0.023466 |
['Al', 'Hg', 'Yb']
|
# generated using pymatgen
data_YbAlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02314798
_cell_length_b 5.02314798
_cell_length_c 5.02314798
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlHg2
_chemical_formula_sum 'Yb1 Al1 Hg2'
_cell_volume 89.62164680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_YbAlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10380400
_cell_length_b 7.10380400
_cell_length_c 7.10380400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlHg2
_chemical_formula_sum 'Yb4 Al4 Hg8'
_cell_volume 358.48658706
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
163 | 34,808 |
mp-18881
| -2.149664 | 0.0735 |
KCr4O8
| 0.032879 |
['Cr', 'K', 'O']
|
# generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19296529
_cell_length_b 7.19296529
_cell_length_c 7.19296529
_cell_angle_alpha 92.50468430
_cell_angle_beta 92.50468430
_cell_angle_gamma 155.86686320
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr4O8
_chemical_formula_sum 'K1 Cr4 O8'
_cell_volume 148.79679447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Cr Cr1 1 0.83539300 0.34811900 0.18351200 1
Cr Cr2 1 0.16460700 0.65188100 0.81648800 1
Cr Cr3 1 0.34811900 0.16460700 0.51272600 1
Cr Cr4 1 0.65188100 0.83539300 0.48727400 1
O O5 1 0.79773600 0.15463900 0.95237400 1
O O6 1 0.20226400 0.84536100 0.04762600 1
O O7 1 0.15463900 0.20226400 0.35690300 1
O O8 1 0.84536100 0.79773600 0.64309700 1
O O9 1 0.83729800 0.53970800 0.37700600 1
O O10 1 0.16270200 0.46029200 0.62299400 1
O O11 1 0.53970800 0.16270200 0.70241000 1
O O12 1 0.46029200 0.83729800 0.29759000 1
| 87 | 87 |
# generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94763401
_cell_length_b 9.94763401
_cell_length_c 3.00735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr4O8
_chemical_formula_sum 'K2 Cr8 O16'
_cell_volume 297.59358951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.15188100 0.66460700 0.50000000 1.0
Cr Cr3 1 0.84811900 0.33539300 0.50000000 1.0
Cr Cr4 1 0.83539300 0.65188100 0.00000000 1.0
Cr Cr5 1 0.16460700 0.34811900 0.00000000 1.0
Cr Cr6 1 0.65188100 0.16460700 0.00000000 1.0
Cr Cr7 1 0.34811900 0.83539300 0.00000000 1.0
Cr Cr8 1 0.33539300 0.15188100 0.50000000 1.0
Cr Cr9 1 0.66460700 0.84811900 0.50000000 1.0
O O10 1 0.84536150 0.20226450 0.00000000 1.0
O O11 1 0.15463850 0.79773550 0.00000000 1.0
O O12 1 0.29773550 0.34536150 0.50000000 1.0
O O13 1 0.70226450 0.65463850 0.50000000 1.0
O O14 1 0.96029200 0.66270200 0.50000000 1.0
O O15 1 0.03970800 0.33729800 0.50000000 1.0
O O16 1 0.83729800 0.46029200 0.00000000 1.0
O O17 1 0.16270200 0.53970800 0.00000000 1.0
O O18 1 0.34536150 0.70226450 0.50000000 1.0
O O19 1 0.65463850 0.29773550 0.50000000 1.0
O O20 1 0.79773550 0.84536150 0.00000000 1.0
O O21 1 0.20226450 0.15463850 0.00000000 1.0
O O22 1 0.46029200 0.16270200 0.00000000 1.0
O O23 1 0.53970800 0.83729800 0.00000000 1.0
O O24 1 0.33729800 0.96029200 0.50000000 1.0
O O25 1 0.66270200 0.03970800 0.50000000 1.0
|
164 | 35,677 |
mp-1215267
| -3.726962 | 0 |
ZrU4O10
| 0.036117 |
['O', 'U', 'Zr']
|
# generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61194877
_cell_length_b 15.61194877
_cell_length_c 15.61194846
_cell_angle_alpha 13.99654849
_cell_angle_beta 13.99654849
_cell_angle_gamma 13.99654689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrU4O10
_chemical_formula_sum 'Zr1 U4 O10'
_cell_volume 193.72989731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.60139100 0.60139100 0.60139100 1
U U2 1 0.20042900 0.20042900 0.20042900 1
U U3 1 0.79957100 0.79957100 0.79957100 1
U U4 1 0.39860900 0.39860900 0.39860900 1
O O5 1 0.04789000 0.04789000 0.04789000 1
O O6 1 0.85018300 0.85018300 0.85018300 1
O O7 1 0.44930300 0.44930300 0.44930300 1
O O8 1 0.65180700 0.65180700 0.65180700 1
O O9 1 0.25119300 0.25119300 0.25119300 1
O O10 1 0.34819400 0.34819400 0.34819400 1
O O11 1 0.14981700 0.14981700 0.14981700 1
O O12 1 0.74880700 0.74880700 0.74880700 1
O O13 1 0.95211000 0.95211000 0.95211000 1
O O14 1 0.55069700 0.55069700 0.55069700 1
| 166 | 166 |
# generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80430220
_cell_length_b 3.80430220
_cell_length_c 46.37001535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrU4O10
_chemical_formula_sum 'Zr3 U12 O30'
_cell_volume 581.18967143
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.66666667 0.33333333 0.93472433 1.0
U U4 1 0.33333333 0.66666667 0.86709567 1.0
U U5 1 0.00000000 0.00000000 0.79957100 1.0
U U6 1 0.66666667 0.33333333 0.73194233 1.0
U U7 1 0.33333333 0.66666667 0.26805767 1.0
U U8 1 0.00000000 0.00000000 0.20042900 1.0
U U9 1 0.66666667 0.33333333 0.13290433 1.0
U U10 1 0.33333333 0.66666667 0.06527567 1.0
U U11 1 0.00000000 0.00000000 0.60139100 1.0
U U12 1 0.66666667 0.33333333 0.53376233 1.0
U U13 1 0.33333333 0.66666667 0.46623767 1.0
U U14 1 0.00000000 0.00000000 0.39860900 1.0
O O15 1 0.33333333 0.66666667 0.71455667 1.0
O O16 1 0.00000000 0.00000000 0.85018300 1.0
O O17 1 0.66666667 0.33333333 0.78263633 1.0
O O18 1 0.66666667 0.33333333 0.98514033 1.0
O O19 1 0.33333333 0.66666667 0.91785967 1.0
O O20 1 0.66666667 0.33333333 0.68152633 1.0
O O21 1 0.33333333 0.66666667 0.81648367 1.0
O O22 1 0.00000000 0.00000000 0.74880700 1.0
O O23 1 0.00000000 0.00000000 0.95211000 1.0
O O24 1 0.66666667 0.33333333 0.88403033 1.0
O O25 1 0.00000000 0.00000000 0.04789000 1.0
O O26 1 0.66666667 0.33333333 0.18351633 1.0
O O27 1 0.33333333 0.66666667 0.11596967 1.0
O O28 1 0.33333333 0.66666667 0.31847367 1.0
O O29 1 0.00000000 0.00000000 0.25119300 1.0
O O30 1 0.33333333 0.66666667 0.01485967 1.0
O O31 1 0.00000000 0.00000000 0.14981700 1.0
O O32 1 0.66666667 0.33333333 0.08214033 1.0
O O33 1 0.66666667 0.33333333 0.28544333 1.0
O O34 1 0.33333333 0.66666667 0.21736367 1.0
O O35 1 0.66666667 0.33333333 0.38122333 1.0
O O36 1 0.33333333 0.66666667 0.51684967 1.0
O O37 1 0.00000000 0.00000000 0.44930300 1.0
O O38 1 0.00000000 0.00000000 0.65180700 1.0
O O39 1 0.66666667 0.33333333 0.58452633 1.0
O O40 1 0.00000000 0.00000000 0.34819300 1.0
O O41 1 0.66666667 0.33333333 0.48315033 1.0
O O42 1 0.33333333 0.66666667 0.41547367 1.0
O O43 1 0.33333333 0.66666667 0.61877667 1.0
O O44 1 0.00000000 0.00000000 0.55069700 1.0
|
165 | 9,982 |
mp-972246
| -0.404259 | 0 |
Tb2ReC2
| 0 |
['C', 'Re', 'Tb']
|
# generated using pymatgen
data_Tb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15645300
_cell_length_b 6.59178900
_cell_length_c 9.90454000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ReC2
_chemical_formula_sum 'Tb8 Re4 C8'
_cell_volume 336.65779236
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.81780500 0.05482100 1
Tb Tb1 1 0.25000000 0.68219500 0.55482100 1
Tb Tb2 1 0.75000000 0.31780500 0.44517900 1
Tb Tb3 1 0.25000000 0.18219500 0.94517900 1
Tb Tb4 1 0.75000000 0.47005100 0.78391900 1
Tb Tb5 1 0.25000000 0.02994900 0.28391900 1
Tb Tb6 1 0.75000000 0.97005100 0.71608100 1
Tb Tb7 1 0.25000000 0.52994900 0.21608100 1
Re Re8 1 0.75000000 0.27696400 0.13500600 1
Re Re9 1 0.25000000 0.22303600 0.63500600 1
Re Re10 1 0.75000000 0.77696400 0.36499400 1
Re Re11 1 0.25000000 0.72303600 0.86499400 1
C C12 1 0.75000000 0.17821200 0.95162000 1
C C13 1 0.25000000 0.82178800 0.04838000 1
C C14 1 0.75000000 0.67821200 0.54838000 1
C C15 1 0.25000000 0.32178800 0.45162000 1
C C16 1 0.75000000 0.04301800 0.25885600 1
C C17 1 0.25000000 0.45698200 0.75885600 1
C C18 1 0.75000000 0.54301800 0.24114400 1
C C19 1 0.25000000 0.95698200 0.74114400 1
| 62 | 62 |
# generated using pymatgen
data_Tb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15645300
_cell_length_b 6.59178900
_cell_length_c 9.90454000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ReC2
_chemical_formula_sum 'Tb8 Re4 C8'
_cell_volume 336.65779236
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.31780500 0.55482100 1.0
Tb Tb1 1 0.25000000 0.18219500 0.05482100 1.0
Tb Tb2 1 0.75000000 0.81780500 0.94517900 1.0
Tb Tb3 1 0.25000000 0.68219500 0.44517900 1.0
Tb Tb4 1 0.75000000 0.97005100 0.28391900 1.0
Tb Tb5 1 0.25000000 0.52994900 0.78391900 1.0
Tb Tb6 1 0.75000000 0.47005100 0.21608100 1.0
Tb Tb7 1 0.25000000 0.02994900 0.71608100 1.0
Re Re8 1 0.75000000 0.77696400 0.63500600 1.0
Re Re9 1 0.25000000 0.72303600 0.13500600 1.0
Re Re10 1 0.75000000 0.27696400 0.86499400 1.0
Re Re11 1 0.25000000 0.22303600 0.36499400 1.0
C C12 1 0.75000000 0.67821200 0.45162000 1.0
C C13 1 0.25000000 0.32178800 0.54838000 1.0
C C14 1 0.75000000 0.17821200 0.04838000 1.0
C C15 1 0.25000000 0.82178800 0.95162000 1.0
C C16 1 0.75000000 0.54301800 0.75885600 1.0
C C17 1 0.25000000 0.95698200 0.25885600 1.0
C C18 1 0.75000000 0.04301800 0.74114400 1.0
C C19 1 0.25000000 0.45698200 0.24114400 1.0
|
166 | 41,090 |
mp-1113274
| -3.121153 | 0 |
Rb2CeAgF6
| 0.058826 |
['Ag', 'Ce', 'F', 'Rb']
|
# generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70261144
_cell_length_b 6.70261144
_cell_length_c 6.70261144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgF6
_chemical_formula_sum 'Rb2 Ce1 Ag1 F6'
_cell_volume 212.92033082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74076100 0.25923900 0.25923900 1
F F5 1 0.25923900 0.25923900 0.74076100 1
F F6 1 0.25923900 0.74076100 0.74076100 1
F F7 1 0.25923900 0.74076100 0.25923900 1
F F8 1 0.74076100 0.25923900 0.74076100 1
F F9 1 0.74076100 0.74076100 0.25923900 1
| 225 | 225 |
# generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47892400
_cell_length_b 9.47892400
_cell_length_c 9.47892400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgF6
_chemical_formula_sum 'Rb8 Ce4 Ag4 F24'
_cell_volume 851.68132375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 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
F F16 1 0.00000000 0.25923900 0.00000000 1.0
F F17 1 0.75923900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74076100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75923900 1.0
F F20 1 0.00000000 0.50000000 0.24076100 1.0
F F21 1 0.74076100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75923900 0.50000000 1.0
F F23 1 0.75923900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24076100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25923900 1.0
F F26 1 0.00000000 0.00000000 0.74076100 1.0
F F27 1 0.74076100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25923900 0.50000000 1.0
F F29 1 0.25923900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74076100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25923900 1.0
F F32 1 0.50000000 0.50000000 0.74076100 1.0
F F33 1 0.24076100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75923900 0.00000000 1.0
F F35 1 0.25923900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24076100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75923900 1.0
F F38 1 0.50000000 0.00000000 0.24076100 1.0
F F39 1 0.24076100 0.50000000 0.00000000 1.0
|
167 | 37,916 |
mp-755786
| -1.721172 | 0.2082 |
Li5Fe3(NiO5)2
| 0.044943 |
['Fe', 'Li', 'Ni', 'O']
|
# generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16873781
_cell_length_b 5.09475180
_cell_length_c 7.82961565
_cell_angle_alpha 110.08357656
_cell_angle_beta 102.97698570
_cell_angle_gamma 98.50346752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22103600 0.89866300 0.41305900 1
Li Li1 1 0.38557400 0.28805000 0.77497800 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61442600 0.71195000 0.22502200 1
Li Li4 1 0.77896400 0.10133700 0.58694100 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.68681500 0.88920100 0.88257100 1
Fe Fe7 1 0.31318500 0.11079900 0.11742900 1
Ni Ni8 1 0.09934100 0.70082600 0.69228900 1
Ni Ni9 1 0.90065900 0.29917400 0.30771100 1
O O10 1 0.04870100 0.09543300 0.85713200 1
O O11 1 0.32558100 0.70804200 0.93376600 1
O O12 1 0.12599100 0.32041600 0.54114800 1
O O13 1 0.24297000 0.49184100 0.23125300 1
O O14 1 0.45610500 0.90239100 0.66109100 1
O O15 1 0.54389500 0.09760900 0.33890900 1
O O16 1 0.75703000 0.50815900 0.76874700 1
O O17 1 0.87400900 0.67958400 0.45885200 1
O O18 1 0.67441900 0.29195800 0.06623400 1
O O19 1 0.95129900 0.90456700 0.14286800 1
| 2 | 2 |
# generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09475180
_cell_length_b 5.16873781
_cell_length_c 7.73716478
_cell_angle_alpha 71.05795785
_cell_angle_beta 71.88144546
_cell_angle_gamma 81.49653248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48560400 0.77896400 0.41305900 1.0
Li Li1 1 0.51307200 0.61442600 0.77497800 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.48692800 0.38557400 0.22502200 1.0
Li Li4 1 0.51439600 0.22103600 0.58694100 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00663000 0.31318500 0.88257100 1.0
Fe Fe7 1 0.99337000 0.68681500 0.11742900 1.0
Ni Ni8 1 0.00853700 0.90065900 0.69228900 1.0
Ni Ni9 1 0.99146300 0.09934100 0.30771100 1.0
O O10 1 0.23830100 0.95129900 0.85713200 1.0
O O11 1 0.77427600 0.67441900 0.93376600 1.0
O O12 1 0.77926800 0.87400900 0.54114800 1.0
O O13 1 0.26058800 0.75703000 0.23125300 1.0
O O14 1 0.24130000 0.54389500 0.66109100 1.0
O O15 1 0.75870000 0.45610500 0.33890900 1.0
O O16 1 0.73941200 0.24297000 0.76874700 1.0
O O17 1 0.22073200 0.12599100 0.45885200 1.0
O O18 1 0.22572400 0.32558100 0.06623400 1.0
O O19 1 0.76169900 0.04870100 0.14286800 1.0
|
168 | 14,782 |
mp-22957
| -3.592471 | 6.2488 |
SrClF
| 0 |
['Sr', 'Cl', 'F']
|
# generated using pymatgen
data_SrClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18117600
_cell_length_b 4.18117600
_cell_length_c 7.01969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrClF
_chemical_formula_sum 'Sr2 Cl2 F2'
_cell_volume 122.71985436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.79882600 1
Sr Sr1 1 0.50000000 0.00000000 0.20117400 1
Cl Cl2 1 0.50000000 0.00000000 0.64300700 1
Cl Cl3 1 0.00000000 0.50000000 0.35699300 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| 129 | 129 |
# generated using pymatgen
data_SrClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18117600
_cell_length_b 4.18117600
_cell_length_c 7.01969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrClF
_chemical_formula_sum 'Sr2 Cl2 F2'
_cell_volume 122.71985436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.79882600 1.0
Sr Sr1 1 0.50000000 0.00000000 0.20117400 1.0
Cl Cl2 1 0.50000000 0.00000000 0.64300700 1.0
Cl Cl3 1 0.00000000 0.50000000 0.35699300 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
169 | 32,950 |
mp-776473
| -2.688408 | 3.0655 |
VOF3
| 0.025669 |
['F', 'O', 'V']
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 288.99053710
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95726900 0.94077600 0.02622700 1
V V1 1 0.97638900 0.95703500 0.52099200 1
V V2 1 0.46037800 0.47556600 0.77784900 1
V V3 1 0.52374100 0.54382400 0.27248300 1
O O4 1 0.77418800 0.69557000 0.59517800 1
O O5 1 0.75149500 0.68370400 0.10885200 1
O O6 1 0.74771600 0.81763800 0.35885500 1
O O7 1 0.25943700 0.33169800 0.88771000 1
F F8 1 0.17180400 0.83023600 0.95034000 1
F F9 1 0.21824900 0.87209700 0.45215000 1
F F10 1 0.22780000 0.15007200 0.14051700 1
F F11 1 0.25443700 0.17552100 0.64798400 1
F F12 1 0.32378000 0.66830300 0.70193100 1
F F13 1 0.30487500 0.64981300 0.19456500 1
F F14 1 0.70807600 0.35444300 0.78249600 1
F F15 1 0.68096800 0.32924000 0.27380000 1
F F16 1 0.72974300 0.80837100 0.86277000 1
F F17 1 0.81105000 0.16518200 0.02972600 1
F F18 1 0.84207000 0.19154500 0.53235100 1
F F19 1 0.27653400 0.35936500 0.38322500 1
| 1 | 1 |
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 288.99053697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95726900 0.94077600 0.02622700 1.0
V V1 1 0.97638900 0.95703500 0.52099200 1.0
V V2 1 0.46037800 0.47556600 0.77784900 1.0
V V3 1 0.52374100 0.54382400 0.27248300 1.0
O O4 1 0.77418800 0.69557000 0.59517800 1.0
O O5 1 0.75149500 0.68370400 0.10885200 1.0
O O6 1 0.74771600 0.81763800 0.35885500 1.0
O O7 1 0.25943700 0.33169800 0.88771000 1.0
F F8 1 0.17180400 0.83023600 0.95034000 1.0
F F9 1 0.21824900 0.87209700 0.45215000 1.0
F F10 1 0.22780000 0.15007200 0.14051700 1.0
F F11 1 0.25443700 0.17552100 0.64798400 1.0
F F12 1 0.32378000 0.66830300 0.70193100 1.0
F F13 1 0.30487500 0.64981300 0.19456500 1.0
F F14 1 0.70807600 0.35444300 0.78249600 1.0
F F15 1 0.68096800 0.32924000 0.27380000 1.0
F F16 1 0.72974300 0.80837100 0.86277000 1.0
F F17 1 0.81105000 0.16518200 0.02972600 1.0
F F18 1 0.84207000 0.19154500 0.53235100 1.0
F F19 1 0.27653400 0.35936500 0.38322500 1.0
|
170 | 3,237 |
mp-1540553
| -1.999396 | 1.6461 |
Rb2Ti(TeO4)3
| 0 |
['O', 'Rb', 'Te', 'Ti']
|
# generated using pymatgen
data_Rb2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23085508
_cell_length_b 7.27516287
_cell_length_c 7.23088270
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40599182
_cell_angle_gamma 120.20290077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ti(TeO4)3
_chemical_formula_sum 'Rb2 Ti1 Te3 O12'
_cell_volume 269.78895275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26175300 0.12819200 0.63087900 1
Rb Rb1 1 0.73824700 0.86643900 0.36912100 1
Ti Ti2 1 0.00000000 0.49733600 0.00000000 1
Te Te3 1 0.49999800 0.49733200 0.99999700 1
Te Te4 1 0.50000200 0.99733400 0.00000300 1
Te Te5 1 0.00000000 0.49733400 0.50000000 1
O O6 1 0.65184100 0.82325500 0.92936700 1
O O7 1 0.86881100 0.43174800 0.31932000 1
O O8 1 0.25373300 0.43175300 0.93439100 1
O O9 1 0.25527100 0.82325600 0.32591900 1
O O10 1 0.25373100 0.81664800 0.93440900 1
O O11 1 0.25527600 0.42669000 0.32591600 1
O O12 1 0.34815900 0.17141300 0.07063300 1
O O13 1 0.13118900 0.56293700 0.68068000 1
O O14 1 0.74626900 0.56291600 0.06559100 1
O O15 1 0.74472400 0.17141400 0.67408400 1
O O16 1 0.74626700 0.17802000 0.06560900 1
O O17 1 0.74472900 0.56798500 0.67408100 1
| 166 | 166 |
# generated using pymatgen
data_Rb2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27517984
_cell_length_b 7.27517984
_cell_length_c 17.65739658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ti(TeO4)3
_chemical_formula_sum 'Rb6 Ti3 Te9 O36'
_cell_volume 809.36565223
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.29754400 1.0
Rb Rb1 1 0.66666667 0.33333333 0.70245600 1.0
Rb Rb2 1 0.00000000 0.00000000 0.63087733 1.0
Rb Rb3 1 0.33333333 0.66666667 0.03578933 1.0
Rb Rb4 1 0.66666667 0.33333333 0.96421067 1.0
Rb Rb5 1 0.00000000 0.00000000 0.36912267 1.0
Ti Ti6 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti7 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti8 1 1.00000000 1.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.50000000 0.50000000 1.0
Te Te10 1 0.50000000 0.50000000 0.50000000 1.0
Te Te11 1 0.50000000 0.00000000 0.50000000 1.0
Te Te12 1 0.66666667 0.83333333 0.83333333 1.0
Te Te13 1 0.16666667 0.83333333 0.83333333 1.0
Te Te14 1 0.16666667 0.33333333 0.83333333 1.0
Te Te15 1 0.33333333 0.16666667 0.16666667 1.0
Te Te16 1 0.83333333 0.16666667 0.16666667 1.0
Te Te17 1 0.83333333 0.66666667 0.16666667 1.0
O O18 1 0.46551783 0.93103567 0.86040267 1.0
O O19 1 0.53836183 0.07672367 0.39604367 1.0
O O20 1 0.58994300 0.79497150 0.72937700 1.0
O O21 1 0.40229767 0.20114883 0.52706933 1.0
O O22 1 0.20502850 0.79497150 0.72937700 1.0
O O23 1 0.79885117 0.20114883 0.52706933 1.0
O O24 1 0.53448217 0.06896433 0.13959733 1.0
O O25 1 0.46163817 0.92327633 0.60395633 1.0
O O26 1 0.41005700 0.20502850 0.27062300 1.0
O O27 1 0.59770233 0.79885117 0.47293067 1.0
O O28 1 0.79497150 0.20502850 0.27062300 1.0
O O29 1 0.20114883 0.79885117 0.47293067 1.0
O O30 1 0.13218450 0.26436900 0.19373600 1.0
O O31 1 0.20502850 0.41005700 0.72937700 1.0
O O32 1 0.25660967 0.12830483 0.06271033 1.0
O O33 1 0.06896433 0.53448217 0.86040267 1.0
O O34 1 0.87169517 0.12830483 0.06271033 1.0
O O35 1 0.46551783 0.53448217 0.86040267 1.0
O O36 1 0.20114883 0.40229767 0.47293067 1.0
O O37 1 0.12830483 0.25660967 0.93728967 1.0
O O38 1 0.07672367 0.53836183 0.60395633 1.0
O O39 1 0.26436900 0.13218450 0.80626400 1.0
O O40 1 0.46163817 0.53836183 0.60395633 1.0
O O41 1 0.86781550 0.13218450 0.80626400 1.0
O O42 1 0.79885117 0.59770233 0.52706933 1.0
O O43 1 0.87169517 0.74339033 0.06271033 1.0
O O44 1 0.92327633 0.46163817 0.39604367 1.0
O O45 1 0.73563100 0.86781550 0.19373600 1.0
O O46 1 0.53836183 0.46163817 0.39604367 1.0
O O47 1 0.13218450 0.86781550 0.19373600 1.0
O O48 1 0.86781550 0.73563100 0.80626400 1.0
O O49 1 0.79497150 0.58994300 0.27062300 1.0
O O50 1 0.74339033 0.87169517 0.93728967 1.0
O O51 1 0.93103567 0.46551783 0.13959733 1.0
O O52 1 0.12830483 0.87169517 0.93728967 1.0
O O53 1 0.53448217 0.46551783 0.13959733 1.0
|
171 | 704 |
mp-1186122
| -0.05964 | 0 |
NaCd2Rh
| 0 |
['Cd', 'Na', 'Rh']
|
# generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76500592
_cell_length_b 4.76500592
_cell_length_c 4.76500592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Rh
_chemical_formula_sum 'Na1 Cd2 Rh1'
_cell_volume 76.50244871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73873600
_cell_length_b 6.73873600
_cell_length_c 6.73873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Rh
_chemical_formula_sum 'Na4 Cd8 Rh4'
_cell_volume 306.00979442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
172 | 7,281 |
mp-2463
| -0.175061 | 0 |
LuFe2
| 0 |
['Lu', 'Fe']
|
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05312789
_cell_length_b 5.05312789
_cell_length_c 5.05312789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2
_chemical_formula_sum 'Lu2 Fe4'
_cell_volume 91.23592365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.12500000 0.12500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.12500000 1
Fe Fe4 1 0.12500000 0.62500000 0.12500000 1
Fe Fe5 1 0.12500000 0.12500000 0.62500000 1
| 227 | 227 |
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14620199
_cell_length_b 7.14620199
_cell_length_c 7.14620199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2
_chemical_formula_sum 'Lu8 Fe16'
_cell_volume 364.94369374
_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
Lu Lu0 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu5 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe9 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe11 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe12 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe13 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe15 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe16 1 0.62500000 0.12500000 0.12500000 1.0
Fe Fe17 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe19 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe20 1 0.62500000 0.62500000 0.62500000 1.0
Fe Fe21 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe23 1 0.62500000 0.87500000 0.87500000 1.0
|
173 | 5,286 |
mp-2133
| -1.790896 | 0.7316 |
ZnO
| 0 |
['Zn', 'O']
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.71871825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50054800 1
Zn Zn1 1 0.33333300 0.66666700 0.00054800 1
O O2 1 0.66666700 0.33333300 0.87976200 1
O O3 1 0.33333300 0.66666700 0.37976200 1
| 186 | 186 |
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.71872786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50054800 1.0
Zn Zn1 1 0.33333333 0.66666667 0.00054800 1.0
O O2 1 0.66666667 0.33333333 0.87976200 1.0
O O3 1 0.33333333 0.66666667 0.37976200 1.0
|
174 | 23,262 |
mp-1227425
| -0.718782 | 2.0872 |
BiBPbS4
| 0.004932 |
['B', 'Bi', 'Pb', 'S']
|
# generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBPbS4
_chemical_formula_sum 'Bi2 B2 Pb2 S8'
_cell_volume 347.85705118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.68486700 0.25038400 0.84997400 1
Bi Bi1 1 0.31513300 0.75038400 0.15002600 1
B B2 1 0.15911800 0.24979300 0.19611000 1
B B3 1 0.84088200 0.74979300 0.80389000 1
Pb Pb4 1 0.73352400 0.30960800 0.44434700 1
Pb Pb5 1 0.26647600 0.80960800 0.55565300 1
S S6 1 0.39397100 0.24318400 0.58250600 1
S S7 1 0.60602900 0.74318400 0.41749400 1
S S8 1 0.01175200 0.49253700 0.21067600 1
S S9 1 0.98824800 0.99253700 0.78932400 1
S S10 1 0.98569600 0.50677900 0.78574500 1
S S11 1 0.01430400 0.00677900 0.21425500 1
S S12 1 0.42981700 0.24851600 0.15343600 1
S S13 1 0.57018300 0.74851600 0.84656400 1
| 4 | 4 |
# generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBPbS4
_chemical_formula_sum 'Bi2 B2 Pb2 S8'
_cell_volume 347.85705071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.31513300 0.74961600 0.15002600 1.0
Bi Bi1 1 0.68486700 0.24961600 0.84997400 1.0
B B2 1 0.84088200 0.75020700 0.80389000 1.0
B B3 1 0.15911800 0.25020700 0.19611000 1.0
Pb Pb4 1 0.26647600 0.69039200 0.55565300 1.0
Pb Pb5 1 0.73352400 0.19039200 0.44434700 1.0
S S6 1 0.60602900 0.75681600 0.41749400 1.0
S S7 1 0.39397100 0.25681600 0.58250600 1.0
S S8 1 0.98824800 0.50746300 0.78932400 1.0
S S9 1 0.01175200 0.00746300 0.21067600 1.0
S S10 1 0.01430400 0.49322100 0.21425500 1.0
S S11 1 0.98569600 0.99322100 0.78574500 1.0
S S12 1 0.57018300 0.75148400 0.84656400 1.0
S S13 1 0.42981700 0.25148400 0.15343600 1.0
|
175 | 41,510 |
mp-1030504
| -0.899977 | 1.1583 |
MoW3Se8
| 0.063224 |
['Mo', 'Se', 'W']
|
# generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999271
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3Se8
_chemical_formula_sum 'Mo1 W3 Se8'
_cell_volume 361.78893331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09392000 1
W W1 1 0.00000000 0.00000000 0.46965600 1
W W2 1 0.33333300 0.66666700 0.28179900 1
W W3 1 0.33333300 0.66666700 0.65754100 1
Se Se4 1 0.00000000 0.00000000 0.32625700 1
Se Se5 1 0.00000000 0.00000000 0.70200000 1
Se Se6 1 0.33333300 0.66666700 0.04968100 1
Se Se7 1 0.33333300 0.66666700 0.42521500 1
Se Se8 1 0.33333300 0.66666700 0.13816800 1
Se Se9 1 0.33333300 0.66666700 0.51409800 1
Se Se10 1 0.00000000 0.00000000 0.23733700 1
Se Se11 1 0.00000000 0.00000000 0.61307600 1
| 156 | 156 |
# generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3Se8
_chemical_formula_sum 'Mo1 W3 Se8'
_cell_volume 361.78890582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09392000 1.0
W W1 1 0.00000000 0.00000000 0.46965600 1.0
W W2 1 0.33333333 0.66666667 0.28179900 1.0
W W3 1 0.33333333 0.66666667 0.65754100 1.0
Se Se4 1 0.00000000 0.00000000 0.32625700 1.0
Se Se5 1 0.00000000 0.00000000 0.70200000 1.0
Se Se6 1 0.33333333 0.66666667 0.04968100 1.0
Se Se7 1 0.33333333 0.66666667 0.42521500 1.0
Se Se8 1 0.33333333 0.66666667 0.13816800 1.0
Se Se9 1 0.33333333 0.66666667 0.51409800 1.0
Se Se10 1 0.00000000 0.00000000 0.23733700 1.0
Se Se11 1 0.00000000 0.00000000 0.61307600 1.0
|
176 | 15,927 |
mp-7650
| -3.000575 | 3.4968 |
RbScO2
| 0 |
['Rb', 'Sc', 'O']
|
# generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999087
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScO2
_chemical_formula_sum 'Rb2 Sc2 O4'
_cell_volume 120.37765115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.33333300 0.66666700 0.41604200 1
O O5 1 0.66666700 0.33333300 0.91604200 1
O O6 1 0.33333300 0.66666700 0.08395800 1
O O7 1 0.66666700 0.33333300 0.58395800 1
| 194 | 194 |
# generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScO2
_chemical_formula_sum 'Rb2 Sc2 O4'
_cell_volume 120.37764031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333333 0.66666667 0.41604200 1.0
O O5 1 0.66666667 0.33333333 0.91604200 1.0
O O6 1 0.33333333 0.66666667 0.08395800 1.0
O O7 1 0.66666667 0.33333333 0.58395800 1.0
|
177 | 23,558 |
mp-1112120
| -2.44135 | 4.088 |
Cs2RbScCl6
| 0.00592 |
['Cl', 'Cs', 'Rb', 'Sc']
|
# generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98380690
_cell_length_b 7.98380690
_cell_length_c 7.98380690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScCl6
_chemical_formula_sum 'Cs2 Rb1 Sc1 Cl6'
_cell_volume 359.84467102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77822200 0.22177800 0.22177800 1
Cl Cl5 1 0.22177800 0.22177800 0.77822200 1
Cl Cl6 1 0.22177800 0.77822200 0.77822200 1
Cl Cl7 1 0.22177800 0.77822200 0.22177800 1
Cl Cl8 1 0.77822200 0.22177800 0.77822200 1
Cl Cl9 1 0.77822200 0.77822200 0.22177800 1
| 225 | 225 |
# generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29080800
_cell_length_b 11.29080800
_cell_length_c 11.29080800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScCl6
_chemical_formula_sum 'Cs8 Rb4 Sc4 Cl24'
_cell_volume 1439.37868308
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
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
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22177800 0.00000000 1.0
Cl Cl17 1 0.72177800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77822200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72177800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27822200 1.0
Cl Cl21 1 0.77822200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72177800 0.50000000 1.0
Cl Cl23 1 0.72177800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27822200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22177800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77822200 1.0
Cl Cl27 1 0.77822200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22177800 0.50000000 1.0
Cl Cl29 1 0.22177800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77822200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22177800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77822200 1.0
Cl Cl33 1 0.27822200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72177800 0.00000000 1.0
Cl Cl35 1 0.22177800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27822200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72177800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27822200 1.0
Cl Cl39 1 0.27822200 0.50000000 0.00000000 1.0
|
178 | 9,623 |
mp-1188827
| -0.76631 | 0.8051 |
MgCu2SiSe4
| 0 |
['Cu', 'Mg', 'Se', 'Si']
|
# generated using pymatgen
data_MgCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56238600
_cell_length_b 6.85209200
_cell_length_c 8.01150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2SiSe4
_chemical_formula_sum 'Mg2 Cu4 Si2 Se8'
_cell_volume 360.24569073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99461400 0.65356800 0.50000000 1
Mg Mg1 1 0.49461400 0.34643200 0.00000000 1
Cu Cu2 1 0.00677700 0.17849600 0.75310200 1
Cu Cu3 1 0.00677700 0.17849600 0.24689800 1
Cu Cu4 1 0.50677700 0.82150400 0.74689800 1
Cu Cu5 1 0.50677700 0.82150400 0.25310200 1
Si Si6 1 0.49797300 0.32354000 0.50000000 1
Si Si7 1 0.99797300 0.67646000 0.00000000 1
Se Se8 1 0.37501800 0.15788800 0.73197400 1
Se Se9 1 0.37501800 0.15788800 0.26802600 1
Se Se10 1 0.87501800 0.84211200 0.76802600 1
Se Se11 1 0.87501800 0.84211200 0.23197400 1
Se Se12 1 0.85150600 0.30414300 0.50000000 1
Se Se13 1 0.35150600 0.69585700 0.00000000 1
Se Se14 1 0.39211700 0.64622300 0.50000000 1
Se Se15 1 0.89211700 0.35377700 0.00000000 1
| 31 | 31 |
# generated using pymatgen
data_MgCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56238600
_cell_length_b 6.85209200
_cell_length_c 8.01150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2SiSe4
_chemical_formula_sum 'Mg2 Cu4 Si2 Se8'
_cell_volume 360.24569073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99461400 0.65356800 0.50000000 1.0
Mg Mg1 1 0.49461400 0.34643200 0.00000000 1.0
Cu Cu2 1 0.00677700 0.17849600 0.24689800 1.0
Cu Cu3 1 0.00677700 0.17849600 0.75310200 1.0
Cu Cu4 1 0.50677700 0.82150400 0.25310200 1.0
Cu Cu5 1 0.50677700 0.82150400 0.74689800 1.0
Si Si6 1 0.49797300 0.32354000 0.50000000 1.0
Si Si7 1 0.99797300 0.67646000 0.00000000 1.0
Se Se8 1 0.37501800 0.15788800 0.26802600 1.0
Se Se9 1 0.37501800 0.15788800 0.73197400 1.0
Se Se10 1 0.87501800 0.84211200 0.23197400 1.0
Se Se11 1 0.87501800 0.84211200 0.76802600 1.0
Se Se12 1 0.85150600 0.30414300 0.50000000 1.0
Se Se13 1 0.35150600 0.69585700 0.00000000 1.0
Se Se14 1 0.39211700 0.64622300 0.50000000 1.0
Se Se15 1 0.89211700 0.35377700 0.00000000 1.0
|
179 | 43,097 |
mp-11660
| -1.801066 | 1.0259 |
Hf3N4
| 0.069184 |
['Hf', 'N']
|
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81544892
_cell_length_b 5.81544892
_cell_length_c 5.81544892
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N4
_chemical_formula_sum 'Hf6 N8'
_cell_volume 151.40068700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.25000000 0.12500000 1
Hf Hf1 1 0.12500000 0.87500000 0.25000000 1
Hf Hf2 1 0.37500000 0.62500000 0.75000000 1
Hf Hf3 1 0.25000000 0.12500000 0.87500000 1
Hf Hf4 1 0.75000000 0.37500000 0.62500000 1
Hf Hf5 1 0.62500000 0.75000000 0.37500000 1
N N6 1 0.50000000 0.00000000 0.63366600 1
N N7 1 0.13366600 0.50000000 0.00000000 1
N N8 1 0.36633400 0.36633400 0.36633400 1
N N9 1 0.00000000 0.13366600 0.50000000 1
N N10 1 0.86633400 0.86633400 0.86633400 1
N N11 1 0.00000000 0.63366600 0.50000000 1
N N12 1 0.50000000 0.00000000 0.13366600 1
N N13 1 0.63366600 0.50000000 0.00000000 1
| 220 | 220 |
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71510200
_cell_length_b 6.71510200
_cell_length_c 6.71510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N4
_chemical_formula_sum 'Hf12 N16'
_cell_volume 302.80137389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500000 0.50000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.37500000 0.50000000 1.0
Hf Hf2 1 0.25000000 0.12500000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.75000000 0.37500000 1.0
Hf Hf4 1 0.50000000 0.25000000 0.12500000 1.0
Hf Hf5 1 0.12500000 0.50000000 0.25000000 1.0
Hf Hf6 1 0.87500000 0.00000000 0.25000000 1.0
Hf Hf7 1 0.25000000 0.87500000 0.00000000 1.0
Hf Hf8 1 0.75000000 0.62500000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.25000000 0.87500000 1.0
Hf Hf10 1 0.00000000 0.75000000 0.62500000 1.0
Hf Hf11 1 0.62500000 0.00000000 0.75000000 1.0
N N12 1 0.56683300 0.93316700 0.06683300 1.0
N N13 1 0.81683300 0.31683300 0.18316700 1.0
N N14 1 0.18316700 0.18316700 0.18316700 1.0
N N15 1 0.18316700 0.81683300 0.31683300 1.0
N N16 1 0.43316700 0.43316700 0.43316700 1.0
N N17 1 0.93316700 0.06683300 0.56683300 1.0
N N18 1 0.31683300 0.18316700 0.81683300 1.0
N N19 1 0.06683300 0.56683300 0.93316700 1.0
N N20 1 0.06683300 0.43316700 0.56683300 1.0
N N21 1 0.31683300 0.81683300 0.68316700 1.0
N N22 1 0.68316700 0.68316700 0.68316700 1.0
N N23 1 0.68316700 0.31683300 0.81683300 1.0
N N24 1 0.93316700 0.93316700 0.93316700 1.0
N N25 1 0.43316700 0.56683300 0.06683300 1.0
N N26 1 0.81683300 0.68316700 0.31683300 1.0
N N27 1 0.56683300 0.06683300 0.43316700 1.0
|
180 | 8,107 |
mp-1189057
| -0.908794 | 0 |
LuGePd2
| 0 |
['Ge', 'Lu', 'Pd']
|
# generated using pymatgen
data_LuGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58133400
_cell_length_b 7.19786900
_cell_length_c 7.20564700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGePd2
_chemical_formula_sum 'Lu4 Ge4 Pd8'
_cell_volume 289.47757998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.35582100 0.75000000 0.02322500 1
Lu Lu1 1 0.14417900 0.75000000 0.52322500 1
Lu Lu2 1 0.64417900 0.25000000 0.97677500 1
Lu Lu3 1 0.85582100 0.25000000 0.47677500 1
Ge Ge4 1 0.63825700 0.75000000 0.38017900 1
Ge Ge5 1 0.86174300 0.75000000 0.88017900 1
Ge Ge6 1 0.36174300 0.25000000 0.61982100 1
Ge Ge7 1 0.13825700 0.25000000 0.11982100 1
Pd Pd8 1 0.91254600 0.55106800 0.18552200 1
Pd Pd9 1 0.58745400 0.94893200 0.68552200 1
Pd Pd10 1 0.08745400 0.05106800 0.81447800 1
Pd Pd11 1 0.41254600 0.44893200 0.31447800 1
Pd Pd12 1 0.08745400 0.44893200 0.81447800 1
Pd Pd13 1 0.41254600 0.05106800 0.31447800 1
Pd Pd14 1 0.91254600 0.94893200 0.18552200 1
Pd Pd15 1 0.58745400 0.55106800 0.68552200 1
| 62 | 62 |
# generated using pymatgen
data_LuGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58133400
_cell_length_b 7.19786900
_cell_length_c 7.20564700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGePd2
_chemical_formula_sum 'Lu4 Ge4 Pd8'
_cell_volume 289.47757998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.35582100 0.75000000 0.97677500 1.0
Lu Lu1 1 0.14417900 0.75000000 0.47677500 1.0
Lu Lu2 1 0.64417900 0.25000000 0.02322500 1.0
Lu Lu3 1 0.85582100 0.25000000 0.52322500 1.0
Ge Ge4 1 0.63825700 0.75000000 0.61982100 1.0
Ge Ge5 1 0.86174300 0.75000000 0.11982100 1.0
Ge Ge6 1 0.36174300 0.25000000 0.38017900 1.0
Ge Ge7 1 0.13825700 0.25000000 0.88017900 1.0
Pd Pd8 1 0.91254600 0.55106800 0.81447800 1.0
Pd Pd9 1 0.58745400 0.94893200 0.31447800 1.0
Pd Pd10 1 0.08745400 0.05106800 0.18552200 1.0
Pd Pd11 1 0.41254600 0.44893200 0.68552200 1.0
Pd Pd12 1 0.08745400 0.44893200 0.18552200 1.0
Pd Pd13 1 0.41254600 0.05106800 0.68552200 1.0
Pd Pd14 1 0.91254600 0.94893200 0.81447800 1.0
Pd Pd15 1 0.58745400 0.55106800 0.31447800 1.0
|
181 | 15,926 |
mp-758265
| -2.106953 | 0 |
LiCu2F6
| 0 |
['Cu', 'F', 'Li']
|
# generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li2 Cu4 F12'
_cell_volume 197.89710571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.66869000 1
Cu Cu3 1 0.50000000 0.50000000 0.33131000 1
Cu Cu4 1 0.00000000 0.00000000 0.83131000 1
Cu Cu5 1 0.00000000 0.00000000 0.16869000 1
F F6 1 0.68971900 0.31028100 0.50000000 1
F F7 1 0.69764000 0.30236000 0.82851700 1
F F8 1 0.69764000 0.30236000 0.17148300 1
F F9 1 0.80236000 0.80236000 0.67148300 1
F F10 1 0.80236000 0.80236000 0.32851700 1
F F11 1 0.81028100 0.81028100 0.00000000 1
F F12 1 0.18971900 0.18971900 0.00000000 1
F F13 1 0.19764000 0.19764000 0.67148300 1
F F14 1 0.19764000 0.19764000 0.32851700 1
F F15 1 0.30236000 0.69764000 0.17148300 1
F F16 1 0.30236000 0.69764000 0.82851700 1
F F17 1 0.31028100 0.68971900 0.50000000 1
| 136 | 136 |
# generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li2 Cu4 F12'
_cell_volume 197.89710571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.66869000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.33131000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.83131000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.16869000 1.0
F F6 1 0.68971900 0.31028100 0.50000000 1.0
F F7 1 0.69764000 0.30236000 0.82851700 1.0
F F8 1 0.69764000 0.30236000 0.17148300 1.0
F F9 1 0.80236000 0.80236000 0.67148300 1.0
F F10 1 0.80236000 0.80236000 0.32851700 1.0
F F11 1 0.81028100 0.81028100 0.00000000 1.0
F F12 1 0.18971900 0.18971900 0.00000000 1.0
F F13 1 0.19764000 0.19764000 0.67148300 1.0
F F14 1 0.19764000 0.19764000 0.32851700 1.0
F F15 1 0.30236000 0.69764000 0.17148300 1.0
F F16 1 0.30236000 0.69764000 0.82851700 1.0
F F17 1 0.31028100 0.68971900 0.50000000 1.0
|
182 | 11,333 |
mp-30750
| -0.535697 | 0 |
CeAl4Ni
| 0 |
['Ce', 'Al', 'Ni']
|
# generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06557407
_cell_length_b 8.06557407
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.40380133
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce2 Al8 Ni2'
_cell_volume 211.87882927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88551800 0.11448200 0.25000000 1
Ce Ce1 1 0.11448200 0.88551800 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.92261700 0.07738300 0.75000000 1
Al Al5 1 0.07738300 0.92261700 0.25000000 1
Al Al6 1 0.31080700 0.68919300 0.94753600 1
Al Al7 1 0.68919300 0.31080700 0.05246400 1
Al Al8 1 0.68919300 0.31080700 0.44753600 1
Al Al9 1 0.31080700 0.68919300 0.55246400 1
Ni Ni10 1 0.22600700 0.77399300 0.25000000 1
Ni Ni11 1 0.77399300 0.22600700 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12011600
_cell_length_b 15.59610799
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce4 Al16 Ni4'
_cell_volume 423.75765807
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61448200 0.25000000 1.0
Ce Ce1 1 0.00000000 0.88551800 0.75000000 1.0
Ce Ce2 1 0.00000000 0.11448200 0.25000000 1.0
Ce Ce3 1 0.50000000 0.38551800 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.57738300 0.75000000 1.0
Al Al7 1 0.00000000 0.92261700 0.25000000 1.0
Al Al8 1 0.00000000 0.68919300 0.94753600 1.0
Al Al9 1 0.50000000 0.81080700 0.05246400 1.0
Al Al10 1 0.50000000 0.81080700 0.44753600 1.0
Al Al11 1 0.00000000 0.68919300 0.55246400 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.00000000 0.07738300 0.75000000 1.0
Al Al15 1 0.50000000 0.42261700 0.25000000 1.0
Al Al16 1 0.50000000 0.18919300 0.94753600 1.0
Al Al17 1 0.00000000 0.31080700 0.05246400 1.0
Al Al18 1 0.00000000 0.31080700 0.44753600 1.0
Al Al19 1 0.50000000 0.18919300 0.55246400 1.0
Ni Ni20 1 0.00000000 0.77399300 0.25000000 1.0
Ni Ni21 1 0.50000000 0.72600700 0.75000000 1.0
Ni Ni22 1 0.50000000 0.27399300 0.25000000 1.0
Ni Ni23 1 0.00000000 0.22600700 0.75000000 1.0
|
183 | 30,515 |
mp-1069533
| -1.975276 | 2.0914 |
Hf2SN2
| 0.020992 |
['Hf', 'N', 'S']
|
# generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34501901
_cell_length_b 6.34501901
_cell_length_c 6.34501901
_cell_angle_alpha 147.87617353
_cell_angle_beta 141.78793596
_cell_angle_gamma 50.75575584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf2 S1 N2'
_cell_volume 83.60413745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82567100 0.32567100 0.50000000 1
Hf Hf1 1 0.17432900 0.67432900 0.50000000 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.72058800 0.72058800 0.00000000 1
N N4 1 0.27941200 0.27941200 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51102800
_cell_length_b 4.15367000
_cell_length_c 11.46545999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf4 S2 N4'
_cell_volume 167.20827465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.17432900 1.0
Hf Hf1 1 0.00000000 0.50000000 0.32567100 1.0
Hf Hf2 1 0.00000000 0.50000000 0.67432900 1.0
Hf Hf3 1 0.50000000 0.00000000 0.82567100 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.27941200 1.0
N N7 1 0.50000000 0.50000000 0.22058800 1.0
N N8 1 0.50000000 0.50000000 0.77941200 1.0
N N9 1 0.00000000 0.00000000 0.72058800 1.0
|
184 | 21,225 |
mp-1224091
| -0.479758 | 0 |
InCuTe2
| 0.001383 |
['Cu', 'In', 'Te']
|
# generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46045500
_cell_length_b 4.46045500
_cell_length_c 6.29288300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTe2
_chemical_formula_sum 'In1 Cu1 Te2'
_cell_volume 125.20105308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.00000000 0.50000000 0.21623200 1
Te Te3 1 0.50000000 0.00000000 0.78376800 1
| 115 | 115 |
# generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46045500
_cell_length_b 4.46045500
_cell_length_c 6.29288300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTe2
_chemical_formula_sum 'In1 Cu1 Te2'
_cell_volume 125.20105308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Te Te2 1 0.00000000 0.50000000 0.21623200 1.0
Te Te3 1 0.50000000 0.00000000 0.78376800 1.0
|
185 | 20,002 |
mp-1014219
| -0.199203 | 0 |
HfZn
| 0.000045 |
['Hf', 'Zn']
|
# generated using pymatgen
data_HfZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30356000
_cell_length_b 3.30356000
_cell_length_c 3.30356000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZn
_chemical_formula_sum 'Hf1 Zn1'
_cell_volume 36.05343071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_HfZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30356000
_cell_length_b 3.30356000
_cell_length_c 3.30356000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZn
_chemical_formula_sum 'Hf1 Zn1'
_cell_volume 36.05343071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
|
186 | 35,694 |
mp-1217066
| -0.262511 | 0 |
Ti2Be3Ga
| 0.0368 |
['Be', 'Ga', 'Ti']
|
# generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 4.71500047
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40356810
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be3Ga
_chemical_formula_sum 'Ti2 Be3 Ga1'
_cell_volume 72.75604334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50046300 0.75023100 0.74930600 1
Ti Ti1 1 0.99953700 0.99976900 0.00069400 1
Be Be2 1 0.25000000 0.37500000 0.37500000 1
Be Be3 1 0.25000000 0.87500000 0.37500000 1
Be Be4 1 0.75000000 0.37500000 0.37500000 1
Ga Ga5 1 0.75000000 0.37500000 0.87500000 1
| 166 | 166 |
# generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 11.61929484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be3Ga
_chemical_formula_sum 'Ti6 Be9 Ga3'
_cell_volume 218.26812980
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.12476867 1.0
Ti Ti1 1 0.00000000 0.00000000 0.87523133 1.0
Ti Ti2 1 0.66666667 0.33333333 0.45810200 1.0
Ti Ti3 1 0.66666667 0.33333333 0.20856467 1.0
Ti Ti4 1 0.33333333 0.66666667 0.79143533 1.0
Ti Ti5 1 0.33333333 0.66666667 0.54189800 1.0
Be Be6 1 0.50000000 0.50000000 0.00000000 1.0
Be Be7 1 0.50000000 0.00000000 0.00000000 1.0
Be Be8 1 0.00000000 0.50000000 0.00000000 1.0
Be Be9 1 0.16666667 0.83333333 0.33333333 1.0
Be Be10 1 0.16666667 0.33333333 0.33333333 1.0
Be Be11 1 0.66666667 0.83333333 0.33333333 1.0
Be Be12 1 0.83333333 0.16666667 0.66666667 1.0
Be Be13 1 0.83333333 0.66666667 0.66666667 1.0
Be Be14 1 0.33333333 0.16666667 0.66666667 1.0
Ga Ga15 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga16 1 1.00000000 1.00000000 0.50000000 1.0
Ga Ga17 1 0.66666667 0.33333333 0.83333333 1.0
|
187 | 23,844 |
mp-491
| -2.28369 | 0 |
La3Se4
| 0.0059 |
['La', 'Se']
|
# generated using pymatgen
data_La3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87751949
_cell_length_b 7.87751949
_cell_length_c 7.87751949
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Se4
_chemical_formula_sum 'La6 Se8'
_cell_volume 376.31070142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.12500000 0.75000000 1
La La1 1 0.37500000 0.25000000 0.62500000 1
La La2 1 0.12500000 0.75000000 0.87500000 1
La La3 1 0.75000000 0.87500000 0.12500000 1
La La4 1 0.25000000 0.62500000 0.37500000 1
La La5 1 0.62500000 0.37500000 0.25000000 1
Se Se6 1 0.65088000 0.65088000 0.65088000 1
Se Se7 1 0.50000000 0.00000000 0.34912000 1
Se Se8 1 0.00000000 0.34912000 0.50000000 1
Se Se9 1 0.34912000 0.50000000 0.00000000 1
Se Se10 1 0.00000000 0.84912000 0.50000000 1
Se Se11 1 0.84912000 0.50000000 0.00000000 1
Se Se12 1 0.15088000 0.15088000 0.15088000 1
Se Se13 1 0.50000000 0.00000000 0.84912000 1
| 220 | 220 |
# generated using pymatgen
data_La3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09617600
_cell_length_b 9.09617600
_cell_length_c 9.09617600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Se4
_chemical_formula_sum 'La12 Se16'
_cell_volume 752.62140201
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.12500000 0.00000000 1.0
La La1 1 0.37500000 0.00000000 0.25000000 1.0
La La2 1 0.12500000 0.00000000 0.75000000 1.0
La La3 1 0.00000000 0.75000000 0.12500000 1.0
La La4 1 0.00000000 0.25000000 0.37500000 1.0
La La5 1 0.25000000 0.37500000 0.00000000 1.0
La La6 1 0.25000000 0.62500000 0.50000000 1.0
La La7 1 0.87500000 0.50000000 0.75000000 1.0
La La8 1 0.62500000 0.50000000 0.25000000 1.0
La La9 1 0.50000000 0.25000000 0.62500000 1.0
La La10 1 0.50000000 0.75000000 0.87500000 1.0
La La11 1 0.75000000 0.87500000 0.50000000 1.0
Se Se12 1 0.32544000 0.32544000 0.32544000 1.0
Se Se13 1 0.42456000 0.07544000 0.92456000 1.0
Se Se14 1 0.07544000 0.92456000 0.42456000 1.0
Se Se15 1 0.92456000 0.42456000 0.07544000 1.0
Se Se16 1 0.82544000 0.17456000 0.67456000 1.0
Se Se17 1 0.17456000 0.67456000 0.82544000 1.0
Se Se18 1 0.07544000 0.07544000 0.07544000 1.0
Se Se19 1 0.67456000 0.82544000 0.17456000 1.0
Se Se20 1 0.82544000 0.82544000 0.82544000 1.0
Se Se21 1 0.92456000 0.57544000 0.42456000 1.0
Se Se22 1 0.57544000 0.42456000 0.92456000 1.0
Se Se23 1 0.42456000 0.92456000 0.57544000 1.0
Se Se24 1 0.32544000 0.67456000 0.17456000 1.0
Se Se25 1 0.67456000 0.17456000 0.32544000 1.0
Se Se26 1 0.57544000 0.57544000 0.57544000 1.0
Se Se27 1 0.17456000 0.32544000 0.67456000 1.0
|
188 | 37,239 |
mp-1222686
| -1.302845 | 0 |
LiCuRu2(RhO4)2
| 0.042248 |
['Cu', 'Li', 'O', 'Rh', 'Ru']
|
# generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14588261
_cell_length_b 6.14588261
_cell_length_c 6.14588261
_cell_angle_alpha 125.16103615
_cell_angle_beta 118.74297299
_cell_angle_gamma 86.74627335
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuRu2(RhO4)2
_chemical_formula_sum 'Li1 Cu1 Ru2 Rh2 O8'
_cell_volume 158.35618612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37991000 0.37991000 0.00000000 1
Cu Cu1 1 0.13196300 0.63196300 0.50000000 1
Ru Ru2 1 0.75002000 0.02724100 0.27722100 1
Ru Ru3 1 0.75002000 0.47279900 0.72277900 1
Rh Rh4 1 0.75160900 0.99893200 0.75267700 1
Rh Rh5 1 0.24625500 0.99893200 0.24732300 1
O O6 1 0.98279700 0.76630800 0.21648900 1
O O7 1 0.54981800 0.76630800 0.78351100 1
O O8 1 0.97838800 0.73917100 0.76078400 1
O O9 1 0.97838800 0.21760400 0.23921600 1
O O10 1 0.48201400 0.23087000 0.25114400 1
O O11 1 0.97972700 0.23087000 0.74885600 1
O O12 1 0.51954500 0.25018700 0.73064200 1
O O13 1 0.51954500 0.78890300 0.26935800 1
| 44 | 44 |
# generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66037800
_cell_length_b 6.26228200
_cell_length_c 8.93484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuRu2(RhO4)2
_chemical_formula_sum 'Li2 Cu2 Ru4 Rh4 O16'
_cell_volume 316.71237211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.62009000 1.0
Li Li1 1 0.50000000 0.50000000 0.12009000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.86803700 1.0
Cu Cu3 1 0.00000000 0.50000000 0.36803700 1.0
Ru Ru4 1 0.27722100 0.00000000 0.24998000 1.0
Ru Ru5 1 0.72277900 0.00000000 0.24998000 1.0
Ru Ru6 1 0.77722100 0.50000000 0.74998000 1.0
Ru Ru7 1 0.22277900 0.50000000 0.74998000 1.0
Rh Rh8 1 0.50000000 0.74732300 0.50106800 1.0
Rh Rh9 1 0.50000000 0.25267700 0.50106800 1.0
Rh Rh10 1 0.00000000 0.24732300 0.00106800 1.0
Rh Rh11 1 0.00000000 0.75267700 0.00106800 1.0
O O12 1 0.00000000 0.78351100 0.23369200 1.0
O O13 1 0.00000000 0.21648900 0.23369200 1.0
O O14 1 0.76078350 0.00000000 0.02161250 1.0
O O15 1 0.23921650 0.00000000 0.02161250 1.0
O O16 1 0.50000000 0.24885600 0.26913000 1.0
O O17 1 0.50000000 0.75114400 0.26913000 1.0
O O18 1 0.73064200 0.00000000 0.48045500 1.0
O O19 1 0.26935800 0.00000000 0.48045500 1.0
O O20 1 0.50000000 0.28351100 0.73369200 1.0
O O21 1 0.50000000 0.71648900 0.73369200 1.0
O O22 1 0.26078350 0.50000000 0.52161250 1.0
O O23 1 0.73921650 0.50000000 0.52161250 1.0
O O24 1 0.00000000 0.74885600 0.76913000 1.0
O O25 1 0.00000000 0.25114400 0.76913000 1.0
O O26 1 0.23064200 0.50000000 0.98045500 1.0
O O27 1 0.76935800 0.50000000 0.98045500 1.0
|
189 | 18,442 |
mp-864769
| -0.269358 | 0 |
LiYb2Tl
| 0 |
['Li', 'Yb', 'Tl']
|
# generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43979934
_cell_length_b 5.43979934
_cell_length_c 5.43979934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Tl
_chemical_formula_sum 'Li1 Yb2 Tl1'
_cell_volume 113.82394709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69303800
_cell_length_b 7.69303800
_cell_length_c 7.69303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Tl
_chemical_formula_sum 'Li4 Yb8 Tl4'
_cell_volume 455.29578894
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb4 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.25000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.75000000 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
|
190 | 10,157 |
mp-1213025
| -0.986485 | 0 |
ErSbRh
| 0 |
['Er', 'Rh', 'Sb']
|
# generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbRh
_chemical_formula_sum 'Er4 Sb4 Rh4'
_cell_volume 255.25400772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.51251700 0.19377700 1
Er Er1 1 0.75000000 0.48748300 0.80622300 1
Er Er2 1 0.75000000 0.98748300 0.69377700 1
Er Er3 1 0.25000000 0.01251700 0.30622300 1
Sb Sb4 1 0.25000000 0.68286900 0.58935700 1
Sb Sb5 1 0.75000000 0.31713100 0.41064300 1
Sb Sb6 1 0.75000000 0.81713100 0.08935700 1
Sb Sb7 1 0.25000000 0.18286900 0.91064300 1
Rh Rh8 1 0.25000000 0.79553500 0.91162900 1
Rh Rh9 1 0.75000000 0.20446500 0.08837100 1
Rh Rh10 1 0.75000000 0.70446500 0.41162900 1
Rh Rh11 1 0.25000000 0.29553500 0.58837100 1
| 62 | 62 |
# generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbRh
_chemical_formula_sum 'Er4 Sb4 Rh4'
_cell_volume 255.25400772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.51251700 0.80622300 1.0
Er Er1 1 0.75000000 0.48748300 0.19377700 1.0
Er Er2 1 0.75000000 0.98748300 0.30622300 1.0
Er Er3 1 0.25000000 0.01251700 0.69377700 1.0
Sb Sb4 1 0.25000000 0.68286900 0.41064300 1.0
Sb Sb5 1 0.75000000 0.31713100 0.58935700 1.0
Sb Sb6 1 0.75000000 0.81713100 0.91064300 1.0
Sb Sb7 1 0.25000000 0.18286900 0.08935700 1.0
Rh Rh8 1 0.25000000 0.79553500 0.08837100 1.0
Rh Rh9 1 0.75000000 0.20446500 0.91162900 1.0
Rh Rh10 1 0.75000000 0.70446500 0.58837100 1.0
Rh Rh11 1 0.25000000 0.29553500 0.41162900 1.0
|
191 | 4,759 |
mp-20381
| -0.721542 | 0 |
HfGaPd
| 0 |
['Ga', 'Hf', 'Pd']
|
# generated using pymatgen
data_HfGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20419758
_cell_length_b 7.20419758
_cell_length_c 6.94632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaPd
_chemical_formula_sum 'Hf6 Ga6 Pd6'
_cell_volume 312.21708553
_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
Hf Hf0 1 0.61201000 0.59144600 0.25000000 1
Hf Hf1 1 0.02056400 0.40855400 0.75000000 1
Hf Hf2 1 0.40855400 0.02056400 0.25000000 1
Hf Hf3 1 0.97943600 0.38799000 0.25000000 1
Hf Hf4 1 0.38799000 0.97943600 0.75000000 1
Hf Hf5 1 0.59144600 0.61201000 0.75000000 1
Ga Ga6 1 0.26837300 0.26837300 0.50000000 1
Ga Ga7 1 0.73162700 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.73162700 0.50000000 1
Ga Ga9 1 0.73162700 0.00000000 0.00000000 1
Ga Ga10 1 0.26837300 0.26837300 0.00000000 1
Ga Ga11 1 0.00000000 0.73162700 0.00000000 1
Pd Pd12 1 0.33333300 0.66666700 0.46936200 1
Pd Pd13 1 0.00000000 0.00000000 0.75000000 1
Pd Pd14 1 0.00000000 0.00000000 0.25000000 1
Pd Pd15 1 0.33333300 0.66666700 0.03063800 1
Pd Pd16 1 0.66666700 0.33333300 0.53063800 1
Pd Pd17 1 0.66666700 0.33333300 0.96936200 1
| 190 | 190 |
# generated using pymatgen
data_HfGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20419758
_cell_length_b 7.20419758
_cell_length_c 6.94632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaPd
_chemical_formula_sum 'Hf6 Ga6 Pd6'
_cell_volume 312.21707324
_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
Hf Hf0 1 0.61201000 0.59144600 0.25000000 1.0
Hf Hf1 1 0.02056400 0.40855400 0.75000000 1.0
Hf Hf2 1 0.40855400 0.02056400 0.25000000 1.0
Hf Hf3 1 0.97943600 0.38799000 0.25000000 1.0
Hf Hf4 1 0.38799000 0.97943600 0.75000000 1.0
Hf Hf5 1 0.59144600 0.61201000 0.75000000 1.0
Ga Ga6 1 0.26837300 0.26837300 0.50000000 1.0
Ga Ga7 1 0.73162700 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.73162700 0.50000000 1.0
Ga Ga9 1 0.73162700 0.00000000 0.00000000 1.0
Ga Ga10 1 0.26837300 0.26837300 0.00000000 1.0
Ga Ga11 1 0.00000000 0.73162700 0.00000000 1.0
Pd Pd12 1 0.33333333 0.66666667 0.46936200 1.0
Pd Pd13 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd14 1 0.00000000 0.00000000 0.25000000 1.0
Pd Pd15 1 0.33333333 0.66666667 0.03063800 1.0
Pd Pd16 1 0.66666667 0.33333333 0.53063800 1.0
Pd Pd17 1 0.66666667 0.33333333 0.96936200 1.0
|
192 | 18,387 |
mp-568182
| -0.734934 | 0 |
Ce(CoAs)2
| 0 |
['As', 'Ce', 'Co']
|
# generated using pymatgen
data_Ce(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83614512
_cell_length_b 5.83614512
_cell_length_c 5.83614512
_cell_angle_alpha 139.52750647
_cell_angle_beta 139.52750647
_cell_angle_gamma 58.57142021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CoAs)2
_chemical_formula_sum 'Ce1 Co2 As2'
_cell_volume 82.97182321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.36649600 0.36649600 0.00000000 1
As As4 1 0.63350400 0.63350400 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Ce(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03735000
_cell_length_b 4.03735000
_cell_length_c 10.18047000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CoAs)2
_chemical_formula_sum 'Ce2 Co4 As4'
_cell_volume 165.94364635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.63350400 1.0
As As7 1 0.50000000 0.50000000 0.86649600 1.0
As As8 1 0.50000000 0.50000000 0.13350400 1.0
As As9 1 0.00000000 0.00000000 0.36649600 1.0
|
193 | 38,331 |
mp-23950
| -0.376 | 5.135 |
K(BH)3
| 0.047474 |
['B', 'H', 'K']
|
# generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29314570
_cell_length_b 6.29314570
_cell_length_c 6.29314570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(BH)3
_chemical_formula_sum 'K2 B6 H6'
_cell_volume 176.23345784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
B B2 1 0.86255800 0.13744200 0.86255800 1
B B3 1 0.86255800 0.86255800 0.13744200 1
B B4 1 0.13744200 0.86255800 0.86255800 1
B B5 1 0.13744200 0.13744200 0.86255800 1
B B6 1 0.13744200 0.86255800 0.13744200 1
B B7 1 0.86255800 0.13744200 0.13744200 1
H H8 1 0.72686300 0.72686300 0.27313700 1
H H9 1 0.72686300 0.27313700 0.72686300 1
H H10 1 0.27313700 0.72686300 0.72686300 1
H H11 1 0.27313700 0.27313700 0.72686300 1
H H12 1 0.27313700 0.72686300 0.27313700 1
H H13 1 0.72686300 0.27313700 0.27313700 1
| 225 | 225 |
# generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89985200
_cell_length_b 8.89985200
_cell_length_c 8.89985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(BH)3
_chemical_formula_sum 'K8 B24 H24'
_cell_volume 704.93383109
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
B B8 1 0.00000000 0.50000000 0.36255800 1.0
B B9 1 0.86255800 0.00000000 0.00000000 1.0
B B10 1 0.00000000 0.86255800 0.00000000 1.0
B B11 1 0.63744200 0.50000000 0.00000000 1.0
B B12 1 0.00000000 0.50000000 0.63744200 1.0
B B13 1 0.00000000 0.13744200 0.00000000 1.0
B B14 1 0.00000000 0.00000000 0.86255800 1.0
B B15 1 0.86255800 0.50000000 0.50000000 1.0
B B16 1 0.00000000 0.36255800 0.50000000 1.0
B B17 1 0.63744200 0.00000000 0.50000000 1.0
B B18 1 0.00000000 0.00000000 0.13744200 1.0
B B19 1 0.00000000 0.63744200 0.50000000 1.0
B B20 1 0.50000000 0.50000000 0.86255800 1.0
B B21 1 0.36255800 0.00000000 0.50000000 1.0
B B22 1 0.50000000 0.86255800 0.50000000 1.0
B B23 1 0.13744200 0.50000000 0.50000000 1.0
B B24 1 0.50000000 0.50000000 0.13744200 1.0
B B25 1 0.50000000 0.13744200 0.50000000 1.0
B B26 1 0.50000000 0.00000000 0.36255800 1.0
B B27 1 0.36255800 0.50000000 0.00000000 1.0
B B28 1 0.50000000 0.36255800 0.00000000 1.0
B B29 1 0.13744200 0.00000000 0.00000000 1.0
B B30 1 0.50000000 0.00000000 0.63744200 1.0
B B31 1 0.50000000 0.63744200 0.00000000 1.0
H H32 1 0.72686300 0.00000000 0.00000000 1.0
H H33 1 0.00000000 0.50000000 0.22686300 1.0
H H34 1 0.00000000 0.72686300 0.00000000 1.0
H H35 1 0.77313700 0.50000000 0.00000000 1.0
H H36 1 0.00000000 0.50000000 0.77313700 1.0
H H37 1 0.00000000 0.27313700 0.00000000 1.0
H H38 1 0.72686300 0.50000000 0.50000000 1.0
H H39 1 0.00000000 0.00000000 0.72686300 1.0
H H40 1 0.00000000 0.22686300 0.50000000 1.0
H H41 1 0.77313700 0.00000000 0.50000000 1.0
H H42 1 0.00000000 0.00000000 0.27313700 1.0
H H43 1 0.00000000 0.77313700 0.50000000 1.0
H H44 1 0.22686300 0.00000000 0.50000000 1.0
H H45 1 0.50000000 0.50000000 0.72686300 1.0
H H46 1 0.50000000 0.72686300 0.50000000 1.0
H H47 1 0.27313700 0.50000000 0.50000000 1.0
H H48 1 0.50000000 0.50000000 0.27313700 1.0
H H49 1 0.50000000 0.27313700 0.50000000 1.0
H H50 1 0.22686300 0.50000000 0.00000000 1.0
H H51 1 0.50000000 0.00000000 0.22686300 1.0
H H52 1 0.50000000 0.22686300 0.00000000 1.0
H H53 1 0.27313700 0.00000000 0.00000000 1.0
H H54 1 0.50000000 0.00000000 0.77313700 1.0
H H55 1 0.50000000 0.77313700 0.00000000 1.0
|
194 | 36,467 |
mp-972176
| -0.504297 | 0 |
Zr5Al3C
| 0.038036 |
['Al', 'C', 'Zr']
|
# generated using pymatgen
data_Zr5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33852433
_cell_length_b 8.33852433
_cell_length_c 5.62451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Al3C
_chemical_formula_sum 'Zr10 Al6 C2'
_cell_volume 338.68330689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.22386000 0.00000000 0.25000000 1
Zr Zr3 1 0.00000000 0.22386000 0.25000000 1
Zr Zr4 1 0.77614000 0.77614000 0.25000000 1
Zr Zr5 1 0.66666700 0.33333300 0.50000000 1
Zr Zr6 1 0.33333300 0.66666700 0.50000000 1
Zr Zr7 1 0.77614000 0.00000000 0.75000000 1
Zr Zr8 1 0.00000000 0.77614000 0.75000000 1
Zr Zr9 1 0.22386000 0.22386000 0.75000000 1
Al Al10 1 0.59983800 0.00000000 0.25000000 1
Al Al11 1 0.00000000 0.59983800 0.25000000 1
Al Al12 1 0.40016200 0.40016200 0.25000000 1
Al Al13 1 0.40016200 0.00000000 0.75000000 1
Al Al14 1 0.00000000 0.40016200 0.75000000 1
Al Al15 1 0.59983800 0.59983800 0.75000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
| 193 | 193 |
# generated using pymatgen
data_Zr5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33852433
_cell_length_b 8.33852433
_cell_length_c 5.62451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Al3C
_chemical_formula_sum 'Zr10 Al6 C2'
_cell_volume 338.68331560
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.22386000 0.00000000 0.25000000 1.0
Zr Zr3 1 0.00000000 0.22386000 0.25000000 1.0
Zr Zr4 1 0.77614000 0.77614000 0.25000000 1.0
Zr Zr5 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr6 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr7 1 0.77614000 0.00000000 0.75000000 1.0
Zr Zr8 1 0.00000000 0.77614000 0.75000000 1.0
Zr Zr9 1 0.22386000 0.22386000 0.75000000 1.0
Al Al10 1 0.59983800 0.00000000 0.25000000 1.0
Al Al11 1 0.00000000 0.59983800 0.25000000 1.0
Al Al12 1 0.40016200 0.40016200 0.25000000 1.0
Al Al13 1 0.40016200 0.00000000 0.75000000 1.0
Al Al14 1 0.00000000 0.40016200 0.75000000 1.0
Al Al15 1 0.59983800 0.59983800 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
195 | 2,610 |
mp-1188586
| -0.636324 | 0 |
Pr2Ge5Ru3
| 0 |
['Ge', 'Pr', 'Ru']
|
# generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55455860
_cell_length_b 8.55455860
_cell_length_c 8.55455860
_cell_angle_alpha 139.66109337
_cell_angle_beta 108.38194242
_cell_angle_gamma 85.55058445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge5Ru3
_chemical_formula_sum 'Pr4 Ge10 Ru6'
_cell_volume 370.80549464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86802400 0.63621200 0.23181200 1
Pr Pr1 1 0.13197600 0.36378800 0.76818800 1
Pr Pr2 1 0.40440000 0.13621200 0.26818800 1
Pr Pr3 1 0.59560000 0.86378800 0.73181200 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.21143500 0.96143500 0.75000000 1
Ge Ge7 1 0.78856500 0.53856500 0.75000000 1
Ge Ge8 1 0.78856500 0.03856500 0.25000000 1
Ge Ge9 1 0.21143500 0.46143500 0.25000000 1
Ge Ge10 1 0.07700300 0.90801100 0.16899200 1
Ge Ge11 1 0.92299700 0.09198900 0.83100800 1
Ge Ge12 1 0.73901800 0.40801100 0.33100800 1
Ge Ge13 1 0.26098200 0.59198900 0.66899200 1
Ru Ru14 1 0.00000000 0.75000000 0.75000000 1
Ru Ru15 1 0.00000000 0.25000000 0.25000000 1
Ru Ru16 1 0.26023100 0.85480100 0.40543000 1
Ru Ru17 1 0.73976900 0.14519900 0.59457000 1
Ru Ru18 1 0.44937000 0.35480100 0.09457000 1
Ru Ru19 1 0.55063000 0.64519900 0.90543000 1
| 72 | 72 |
# generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89918600
_cell_length_b 10.01029600
_cell_length_c 12.55848199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge5Ru3
_chemical_formula_sum 'Pr8 Ge20 Ru12'
_cell_volume 741.61098833
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.73181200 0.13621200 1.0
Pr Pr1 1 0.50000000 0.26818800 0.86378800 1.0
Pr Pr2 1 0.00000000 0.26818800 0.13621200 1.0
Pr Pr3 1 0.00000000 0.73181200 0.86378800 1.0
Pr Pr4 1 0.00000000 0.23181200 0.63621200 1.0
Pr Pr5 1 0.00000000 0.76818800 0.36378800 1.0
Pr Pr6 1 0.50000000 0.76818800 0.63621200 1.0
Pr Pr7 1 0.50000000 0.23181200 0.36378800 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 0.71143500 1.0
Ge Ge11 1 0.25000000 0.50000000 0.28856500 1.0
Ge Ge12 1 0.75000000 0.50000000 0.28856500 1.0
Ge Ge13 1 0.75000000 0.50000000 0.71143500 1.0
Ge Ge14 1 0.00000000 0.16899200 0.90801100 1.0
Ge Ge15 1 0.00000000 0.83100800 0.09198900 1.0
Ge Ge16 1 0.50000000 0.83100800 0.90801100 1.0
Ge Ge17 1 0.50000000 0.16899200 0.09198900 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 0.21143500 1.0
Ge Ge21 1 0.75000000 0.00000000 0.78856500 1.0
Ge Ge22 1 0.25000000 0.00000000 0.78856500 1.0
Ge Ge23 1 0.25000000 0.00000000 0.21143500 1.0
Ge Ge24 1 0.50000000 0.66899200 0.40801100 1.0
Ge Ge25 1 0.50000000 0.33100800 0.59198900 1.0
Ge Ge26 1 0.00000000 0.33100800 0.40801100 1.0
Ge Ge27 1 0.00000000 0.66899200 0.59198900 1.0
Ru Ru28 1 0.75000000 0.00000000 0.00000000 1.0
Ru Ru29 1 0.25000000 0.00000000 0.00000000 1.0
Ru Ru30 1 0.00000000 0.40543000 0.85480100 1.0
Ru Ru31 1 0.00000000 0.59457000 0.14519900 1.0
Ru Ru32 1 0.50000000 0.59457000 0.85480100 1.0
Ru Ru33 1 0.50000000 0.40543000 0.14519900 1.0
Ru Ru34 1 0.25000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.75000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.50000000 0.90543000 0.35480100 1.0
Ru Ru37 1 0.50000000 0.09457000 0.64519900 1.0
Ru Ru38 1 0.00000000 0.09457000 0.35480100 1.0
Ru Ru39 1 0.00000000 0.90543000 0.64519900 1.0
|
196 | 32,123 |
mp-1187338
| 0.024898 | 0 |
TbHo3
| 0.024898 |
['Ho', 'Tb']
|
# generated using pymatgen
data_TbHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063400
_cell_length_b 4.99063400
_cell_length_c 4.99063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHo3
_chemical_formula_sum 'Tb1 Ho3'
_cell_volume 124.29886501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_TbHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063400
_cell_length_b 4.99063400
_cell_length_c 4.99063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHo3
_chemical_formula_sum 'Tb1 Ho3'
_cell_volume 124.29886501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
|
197 | 17,310 |
mp-29976
| -1.163867 | 2.6404 |
Na3BS3
| 0 |
['B', 'Na', 'S']
|
# generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83143939
_cell_length_b 6.83143939
_cell_length_c 8.44995169
_cell_angle_alpha 65.82252828
_cell_angle_beta 65.82252828
_cell_angle_gamma 58.69666747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BS3
_chemical_formula_sum 'Na6 B2 S6'
_cell_volume 297.43037020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38159900 0.81201700 0.99562900 1
Na Na1 1 0.81201700 0.38159900 0.49562900 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.50000000 0.00000000 0.50000000 1
Na Na4 1 0.61840100 0.18798300 0.00437100 1
Na Na5 1 0.18798300 0.61840100 0.50437100 1
B B6 1 0.92193100 0.07806900 0.25000000 1
B B7 1 0.07806900 0.92193100 0.75000000 1
S S8 1 0.07736600 0.19280300 0.74681900 1
S S9 1 0.80719700 0.92263400 0.75318100 1
S S10 1 0.92263400 0.80719700 0.25318100 1
S S11 1 0.19280300 0.07736600 0.24681900 1
S S12 1 0.35607800 0.64392200 0.75000000 1
S S13 1 0.64392200 0.35607800 0.25000000 1
| 15 | 15 |
# generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90933201
_cell_length_b 6.69642200
_cell_length_c 8.44995169
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.02580605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BS3
_chemical_formula_sum 'Na12 B4 S12'
_cell_volume 594.86074149
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40319200 0.21520900 0.99562900 1.0
Na Na1 1 0.90319200 0.28479100 0.49562900 1.0
Na Na2 1 0.75000000 0.25000000 0.00000000 1.0
Na Na3 1 0.25000000 0.25000000 0.50000000 1.0
Na Na4 1 0.59680800 0.78479100 0.00437100 1.0
Na Na5 1 0.09680800 0.71520900 0.50437100 1.0
Na Na6 1 0.90319200 0.71520900 0.99562900 1.0
Na Na7 1 0.40319200 0.78479100 0.49562900 1.0
Na Na8 1 0.25000000 0.75000000 0.00000000 1.0
Na Na9 1 0.75000000 0.75000000 0.50000000 1.0
Na Na10 1 0.09680800 0.28479100 0.00437100 1.0
Na Na11 1 0.59680800 0.21520900 0.50437100 1.0
B B12 1 0.00000000 0.07806900 0.25000000 1.0
B B13 1 0.00000000 0.92193100 0.75000000 1.0
B B14 1 0.50000000 0.57806900 0.25000000 1.0
B B15 1 0.50000000 0.42193100 0.75000000 1.0
S S16 1 0.36491550 0.55771850 0.74681900 1.0
S S17 1 0.13508450 0.05771850 0.75318100 1.0
S S18 1 0.63508450 0.44228150 0.25318100 1.0
S S19 1 0.86491550 0.94228150 0.24681900 1.0
S S20 1 0.00000000 0.64392200 0.75000000 1.0
S S21 1 0.00000000 0.35607800 0.25000000 1.0
S S22 1 0.86491550 0.05771850 0.74681900 1.0
S S23 1 0.63508450 0.55771850 0.75318100 1.0
S S24 1 0.13508450 0.94228150 0.25318100 1.0
S S25 1 0.36491550 0.44228150 0.24681900 1.0
S S26 1 0.50000000 0.14392200 0.75000000 1.0
S S27 1 0.50000000 0.85607800 0.25000000 1.0
|
198 | 36,808 |
mp-1651584
| -2.079758 | 3.869 |
LiFePH2O5
| 0.040876 |
['Fe', 'H', 'Li', 'O', 'P']
|
# generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80716312
_cell_length_b 5.75962113
_cell_length_c 8.40097100
_cell_angle_alpha 103.21941717
_cell_angle_beta 90.00495601
_cell_angle_gamma 90.03583807
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePH2O5
_chemical_formula_sum 'Li2 Fe2 P2 H4 O10'
_cell_volume 226.43771881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08428100 0.12031500 0.42286800 1
Li Li1 1 0.58466000 0.38182900 0.57723900 1
Fe Fe2 1 0.50838800 0.50585100 0.02652600 1
Fe Fe3 1 0.00761500 0.99372800 0.97340000 1
P P4 1 0.58825100 0.06316700 0.21769100 1
P P5 1 0.08875100 0.43680800 0.78259500 1
H H6 1 0.63301500 0.09275700 0.77122300 1
H H7 1 0.13157800 0.40623800 0.22741500 1
H H8 1 0.03722500 0.65819800 0.20628800 1
H H9 1 0.53575300 0.84210400 0.79393200 1
O O10 1 0.26665400 0.06586500 0.20701000 1
O O11 1 0.76710800 0.43362500 0.79317200 1
O O12 1 0.68744400 0.13489900 0.39578200 1
O O13 1 0.18781600 0.36625600 0.60448200 1
O O14 1 0.70005900 0.93139900 0.77059400 1
O O15 1 0.20040100 0.56754400 0.22933200 1
O O16 1 0.71673000 0.23414500 0.11471000 1
O O17 1 0.21710300 0.26524300 0.88503000 1
O O18 1 0.21439000 0.68777400 0.86819600 1
O O19 1 0.71397500 0.81225300 0.13251300 1
| 4 | 4 |
# generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75962113
_cell_length_b 4.80716312
_cell_length_c 8.40097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.21941717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePH2O5
_chemical_formula_sum 'Li2 Fe2 P2 H4 O10'
_cell_volume 226.43776954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13075700 0.08428100 0.57718550 1.0
Li Li1 1 0.86924300 0.58428100 0.42281450 1.0
Fe Fe2 1 0.74522100 0.50838800 0.97352750 1.0
Fe Fe3 1 0.25477900 0.00838800 0.02647250 1.0
P P4 1 0.18790500 0.58825100 0.78236250 1.0
P P5 1 0.81209500 0.08825100 0.21763750 1.0
H H6 1 0.15831500 0.63301500 0.22883050 1.0
H H7 1 0.84168500 0.13301500 0.77116950 1.0
H H8 1 0.59287400 0.03722500 0.79376550 1.0
H H9 1 0.40712600 0.53722500 0.20623450 1.0
O O10 1 0.18520700 0.26665400 0.79304350 1.0
O O11 1 0.81479300 0.76665400 0.20695650 1.0
O O12 1 0.11617300 0.68744400 0.60427150 1.0
O O13 1 0.88382700 0.18744400 0.39572850 1.0
O O14 1 0.31967300 0.70005900 0.22945950 1.0
O O15 1 0.68032700 0.20005900 0.77054050 1.0
O O16 1 0.01692700 0.71673000 0.88534350 1.0
O O17 1 0.98307300 0.21673000 0.11465650 1.0
O O18 1 0.56329800 0.21439000 0.13185750 1.0
O O19 1 0.43670200 0.71439000 0.86814250 1.0
|
199 | 12,091 |
mp-1113712
| -2.171835 | 0 |
Rb2AgPdF6
| 0 |
['Ag', 'F', 'Pd', 'Rb']
|
# generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25341620
_cell_length_b 6.25341620
_cell_length_c 6.25341620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgPdF6
_chemical_formula_sum 'Rb2 Ag1 Pd1 F6'
_cell_volume 172.91672644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23700400 0.23700400 0.76299600 1
F F5 1 0.23700400 0.76299600 0.76299600 1
F F6 1 0.76299600 0.76299600 0.23700400 1
F F7 1 0.23700400 0.76299600 0.23700400 1
F F8 1 0.76299600 0.23700400 0.76299600 1
F F9 1 0.76299600 0.23700400 0.23700400 1
| 225 | 225 |
# generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84366600
_cell_length_b 8.84366600
_cell_length_c 8.84366600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgPdF6
_chemical_formula_sum 'Rb8 Ag4 Pd4 F24'
_cell_volume 691.66690606
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73700400 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76299600 0.00000000 1.0
F F18 1 0.76299600 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73700400 1.0
F F20 1 0.00000000 0.50000000 0.26299600 1.0
F F21 1 0.00000000 0.23700400 0.00000000 1.0
F F22 1 0.73700400 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26299600 0.50000000 1.0
F F24 1 0.76299600 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23700400 1.0
F F26 1 0.00000000 0.00000000 0.76299600 1.0
F F27 1 0.00000000 0.73700400 0.50000000 1.0
F F28 1 0.23700400 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76299600 0.50000000 1.0
F F30 1 0.26299600 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23700400 1.0
F F32 1 0.50000000 0.50000000 0.76299600 1.0
F F33 1 0.50000000 0.23700400 0.50000000 1.0
F F34 1 0.23700400 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26299600 0.00000000 1.0
F F36 1 0.26299600 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73700400 1.0
F F38 1 0.50000000 0.00000000 0.26299600 1.0
F F39 1 0.50000000 0.73700400 0.00000000 1.0
|
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