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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
9,017 | 4,195 | mp-1220035 | -0.544877 | 0 | NiTeSe | 0 | ['Ni', 'Se', 'Te'] | # generated using pymatgen
data_NiTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76764091
_cell_length_b 3.76764091
_cell_length_c 5.05442300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001593
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTeSe
_chemical_formula_sum 'Ni1 Te1 Se1'
_cell_volume 62.13569409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.01302300 1
Te Te1 1 0.66666700 0.33333300 0.74732000 1
Se Se2 1 0.33333300 0.66666700 0.23965700 1
| 156 | 156 | # generated using pymatgen
data_NiTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76764091
_cell_length_b 3.76764091
_cell_length_c 5.05442300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTeSe
_chemical_formula_sum 'Ni1 Te1 Se1'
_cell_volume 62.13570416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.01302300 1.0
Te Te1 1 0.66666667 0.33333333 0.74732000 1.0
Se Se2 1 0.33333333 0.66666667 0.23965700 1.0
|
9,018 | 17,543 | mp-1080489 | -0.751212 | 0 | HfGeRu | 0 | ['Ge', 'Hf', 'Ru'] | # generated using pymatgen
data_HfGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74167318
_cell_length_b 6.74167318
_cell_length_c 3.76481900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999194
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeRu
_chemical_formula_sum 'Hf3 Ge3 Ru3'
_cell_volume 148.18701800
_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
Hf Hf0 1 0.00000000 0.41635900 0.50000000 1
Hf Hf1 1 0.58364100 0.58364100 0.50000000 1
Hf Hf2 1 0.41635900 0.00000000 0.50000000 1
Ge Ge3 1 0.33333300 0.66666700 0.00000000 1
Ge Ge4 1 0.66666700 0.33333300 0.00000000 1
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1
Ru Ru6 1 0.00000000 0.75377300 0.00000000 1
Ru Ru7 1 0.24622700 0.24622700 0.00000000 1
Ru Ru8 1 0.75377300 0.00000000 0.00000000 1
| 189 | 189 | # generated using pymatgen
data_HfGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74167318
_cell_length_b 6.74167318
_cell_length_c 3.76481900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeRu
_chemical_formula_sum 'Hf3 Ge3 Ru3'
_cell_volume 148.18700602
_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
Hf Hf0 1 0.00000000 0.41635900 0.50000000 1.0
Hf Hf1 1 0.58364100 0.58364100 0.50000000 1.0
Hf Hf2 1 0.41635900 0.00000000 0.50000000 1.0
Ge Ge3 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge4 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.75377300 0.00000000 1.0
Ru Ru7 1 0.24622700 0.24622700 0.00000000 1.0
Ru Ru8 1 0.75377300 0.00000000 0.00000000 1.0
|
9,019 | 23,728 | mp-1224376 | -0.470917 | 1.1343 | Ge2SeS | 0.005753 | ['Ge', 'S', 'Se'] | # generated using pymatgen
data_Ge2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78568800
_cell_length_b 4.48394900
_cell_length_c 10.91548500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2SeS
_chemical_formula_sum 'Ge4 Se2 S2'
_cell_volume 185.28852322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.14568500 0.62799100 1
Ge Ge1 1 0.00000000 0.85431500 0.12799100 1
Ge Ge2 1 0.50000000 0.39128400 0.37843500 1
Ge Ge3 1 0.50000000 0.60871600 0.87843500 1
Se Se4 1 0.50000000 0.24282100 0.14682500 1
Se Se5 1 0.50000000 0.75717900 0.64682500 1
S S6 1 0.00000000 0.25885100 0.84674800 1
S S7 1 0.00000000 0.74114900 0.34674800 1
| 26 | 26 | # generated using pymatgen
data_Ge2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78568800
_cell_length_b 4.48394900
_cell_length_c 10.91548500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2SeS
_chemical_formula_sum 'Ge4 Se2 S2'
_cell_volume 185.28852322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.14568500 0.62799100 1.0
Ge Ge1 1 0.00000000 0.85431500 0.12799100 1.0
Ge Ge2 1 0.50000000 0.39128400 0.37843500 1.0
Ge Ge3 1 0.50000000 0.60871600 0.87843500 1.0
Se Se4 1 0.50000000 0.24282100 0.14682500 1.0
Se Se5 1 0.50000000 0.75717900 0.64682500 1.0
S S6 1 0.00000000 0.25885100 0.84674800 1.0
S S7 1 0.00000000 0.74114900 0.34674800 1.0
|
9,020 | 22,461 | mp-866173 | -0.584575 | 0 | Y2RuRh | 0.002807 | ['Y', 'Ru', 'Rh'] | # generated using pymatgen
data_Y2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84638826
_cell_length_b 4.84638826
_cell_length_c 4.84638826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2RuRh
_chemical_formula_sum 'Y2 Ru1 Rh1'
_cell_volume 80.48957104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_Y2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85382801
_cell_length_b 6.85382801
_cell_length_c 6.85382801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2RuRh
_chemical_formula_sum 'Y8 Ru4 Rh4'
_cell_volume 321.95828500
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
9,021 | 6,648 | mp-1206177 | -0.641502 | 0 | YSnGe | 0 | ['Ge', 'Sn', 'Y'] | # generated using pymatgen
data_YSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48309727
_cell_length_b 8.48309727
_cell_length_c 4.10424200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.88946629
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnGe
_chemical_formula_sum 'Y2 Sn2 Ge2'
_cell_volume 143.68821169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.40550700 0.59449300 0.25000000 1
Y Y1 1 0.59449300 0.40550700 0.75000000 1
Sn Sn2 1 0.75478800 0.24521200 0.25000000 1
Sn Sn3 1 0.24521200 0.75478800 0.75000000 1
Ge Ge4 1 0.05347500 0.94652500 0.25000000 1
Ge Ge5 1 0.94652500 0.05347500 0.75000000 1
| 63 | 63 | # generated using pymatgen
data_YSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26383800
_cell_length_b 16.42167600
_cell_length_c 4.10424200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnGe
_chemical_formula_sum 'Y4 Sn4 Ge4'
_cell_volume 287.37642340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.09449300 0.75000000 1.0
Y Y1 1 0.00000000 0.40550700 0.25000000 1.0
Y Y2 1 0.00000000 0.59449300 0.75000000 1.0
Y Y3 1 0.50000000 0.90550700 0.25000000 1.0
Sn Sn4 1 0.00000000 0.24521200 0.75000000 1.0
Sn Sn5 1 0.50000000 0.25478800 0.25000000 1.0
Sn Sn6 1 0.50000000 0.74521200 0.75000000 1.0
Sn Sn7 1 0.00000000 0.75478800 0.25000000 1.0
Ge Ge8 1 0.50000000 0.44652500 0.75000000 1.0
Ge Ge9 1 0.00000000 0.05347500 0.25000000 1.0
Ge Ge10 1 0.00000000 0.94652500 0.75000000 1.0
Ge Ge11 1 0.50000000 0.55347500 0.25000000 1.0
|
9,022 | 30,255 | mp-1226399 | -1.727603 | 0.0054 | Cs4FeSbCl12 | 0.01873 | ['Cl', 'Cs', 'Fe', 'Sb'] | # generated using pymatgen
data_Cs4FeSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40051800
_cell_length_b 7.40051800
_cell_length_c 10.60847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4FeSbCl12
_chemical_formula_sum 'Cs4 Fe1 Sb1 Cl12'
_cell_volume 581.00125836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75746700 1
Cs Cs1 1 0.00000000 0.50000000 0.24253300 1
Cs Cs2 1 0.50000000 0.00000000 0.24253300 1
Cs Cs3 1 0.00000000 0.50000000 0.75746700 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Cl Cl6 1 0.00000000 0.00000000 0.78567200 1
Cl Cl7 1 0.50000000 0.50000000 0.25958800 1
Cl Cl8 1 0.74188700 0.74188700 0.50000000 1
Cl Cl9 1 0.21782400 0.21782400 0.00000000 1
Cl Cl10 1 0.74188700 0.25811300 0.50000000 1
Cl Cl11 1 0.21782400 0.78217600 0.00000000 1
Cl Cl12 1 0.00000000 0.00000000 0.21432800 1
Cl Cl13 1 0.50000000 0.50000000 0.74041200 1
Cl Cl14 1 0.25811300 0.25811300 0.50000000 1
Cl Cl15 1 0.78217600 0.78217600 0.00000000 1
Cl Cl16 1 0.25811300 0.74188700 0.50000000 1
Cl Cl17 1 0.78217600 0.21782400 0.00000000 1
| 123 | 123 | # generated using pymatgen
data_Cs4FeSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40051800
_cell_length_b 7.40051800
_cell_length_c 10.60847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4FeSbCl12
_chemical_formula_sum 'Cs4 Fe1 Sb1 Cl12'
_cell_volume 581.00125836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75746700 1.0
Cs Cs1 1 0.00000000 0.50000000 0.24253300 1.0
Cs Cs2 1 0.50000000 0.00000000 0.24253300 1.0
Cs Cs3 1 0.00000000 0.50000000 0.75746700 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.78567200 1.0
Cl Cl7 1 0.50000000 0.50000000 0.25958800 1.0
Cl Cl8 1 0.74188700 0.74188700 0.50000000 1.0
Cl Cl9 1 0.21782400 0.21782400 0.00000000 1.0
Cl Cl10 1 0.74188700 0.25811300 0.50000000 1.0
Cl Cl11 1 0.21782400 0.78217600 0.00000000 1.0
Cl Cl12 1 0.00000000 0.00000000 0.21432800 1.0
Cl Cl13 1 0.50000000 0.50000000 0.74041200 1.0
Cl Cl14 1 0.25811300 0.25811300 0.50000000 1.0
Cl Cl15 1 0.78217600 0.78217600 0.00000000 1.0
Cl Cl16 1 0.25811300 0.74188700 0.50000000 1.0
Cl Cl17 1 0.78217600 0.21782400 0.00000000 1.0
|
9,023 | 45,228 | mvc-5013 | -2.26055 | 0.2642 | Mg2CuWO6 | 0.079094 | ['Cu', 'Mg', 'O', 'W'] | # generated using pymatgen
data_Mg2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17574600
_cell_length_b 5.00121900
_cell_length_c 9.81109383
_cell_angle_alpha 60.36299912
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CuWO6
_chemical_formula_sum 'Mg4 Cu2 W2 O12'
_cell_volume 220.73635460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05199400 0.29441000 0.73220300 1
Mg Mg1 1 0.55199400 0.70559000 0.76779700 1
Mg Mg2 1 0.94800600 0.70559000 0.26779700 1
Mg Mg3 1 0.44800600 0.29441000 0.23220300 1
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
W W6 1 0.00000000 0.00000000 0.50000000 1
W W7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.28970800 0.70077700 0.60887700 1
O O9 1 0.78970800 0.29922300 0.89112300 1
O O10 1 0.71029200 0.29922300 0.39112300 1
O O11 1 0.21029200 0.70077700 0.10887700 1
O O12 1 0.20087300 0.36130100 0.44765300 1
O O13 1 0.70087300 0.63869900 0.05234700 1
O O14 1 0.79912700 0.63869900 0.55234700 1
O O15 1 0.29912700 0.36130100 0.94765300 1
O O16 1 0.39255900 0.03847900 0.80275900 1
O O17 1 0.89255900 0.96152100 0.69724100 1
O O18 1 0.10744100 0.03847900 0.30275900 1
O O19 1 0.60744100 0.96152100 0.19724100 1
| 14 | 14 | # generated using pymatgen
data_Mg2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00121900
_cell_length_b 5.17574600
_cell_length_c 9.81109383
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.63700088
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CuWO6
_chemical_formula_sum 'Mg4 Cu2 W2 O12'
_cell_volume 220.73635470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29441000 0.44800600 0.76779700 1.0
Mg Mg1 1 0.70559000 0.94800600 0.73220300 1.0
Mg Mg2 1 0.70559000 0.55199400 0.23220300 1.0
Mg Mg3 1 0.29441000 0.05199400 0.26779700 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1.0
W W6 1 0.00000000 0.50000000 0.00000000 1.0
W W7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.70077700 0.21029200 0.89112300 1.0
O O9 1 0.29922300 0.71029200 0.60887700 1.0
O O10 1 0.29922300 0.78970800 0.10887700 1.0
O O11 1 0.70077700 0.28970800 0.39112300 1.0
O O12 1 0.36130100 0.29912700 0.05234700 1.0
O O13 1 0.63869900 0.79912700 0.44765300 1.0
O O14 1 0.63869900 0.70087300 0.94765300 1.0
O O15 1 0.36130100 0.20087300 0.55234700 1.0
O O16 1 0.03847900 0.10744100 0.69724100 1.0
O O17 1 0.96152100 0.60744100 0.80275900 1.0
O O18 1 0.03847900 0.39255900 0.19724100 1.0
O O19 1 0.96152100 0.89255900 0.30275900 1.0
|
9,024 | 6,484 | mp-977425 | -0.278091 | 0 | Ta2CrRu | 0 | ['Ta', 'Cr', 'Ru'] | # generated using pymatgen
data_Ta2CrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43724779
_cell_length_b 4.43724779
_cell_length_c 4.43724779
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrRu
_chemical_formula_sum 'Ta2 Cr1 Ru1'
_cell_volume 61.77689079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_Ta2CrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27521600
_cell_length_b 6.27521600
_cell_length_c 6.27521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrRu
_chemical_formula_sum 'Ta8 Cr4 Ru4'
_cell_volume 247.10756366
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr11 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
|
9,025 | 26,626 | mp-1186693 | -0.203723 | 0 | Pr2MgCd | 0.011305 | ['Cd', 'Mg', 'Pr'] | # generated using pymatgen
data_Pr2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50480932
_cell_length_b 5.50480932
_cell_length_c 5.50480932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgCd
_chemical_formula_sum 'Pr2 Mg1 Cd1'
_cell_volume 117.95377450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.25000000 0.25000000 0.25000000 1
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_Pr2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78497600
_cell_length_b 7.78497600
_cell_length_c 7.78497600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgCd
_chemical_formula_sum 'Pr8 Mg4 Cd4'
_cell_volume 471.81509774
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.75000000 1.0
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
|
9,026 | 7,985 | mp-9843 | -0.998064 | 1.3365 | Sr3(AlP2)2 | 0 | ['Sr', 'Al', 'P'] | # generated using pymatgen
data_Sr3(AlP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35790945
_cell_length_b 8.35790945
_cell_length_c 6.70630811
_cell_angle_alpha 89.09788790
_cell_angle_beta 89.09788790
_cell_angle_gamma 75.36043392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr6 Al4 P8'
_cell_volume 453.16827773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99256000 0.25334900 0.45580000 1
Sr Sr1 1 0.74665100 0.00744000 0.04420000 1
Sr Sr2 1 0.00744000 0.74665100 0.54420000 1
Sr Sr3 1 0.25334900 0.99256000 0.95580000 1
Sr Sr4 1 0.59803400 0.40196600 0.75000000 1
Sr Sr5 1 0.40196600 0.59803400 0.25000000 1
Al Al6 1 0.58199600 0.82840400 0.58031600 1
Al Al7 1 0.17159600 0.41800400 0.91968400 1
Al Al8 1 0.41800400 0.17159600 0.41968400 1
Al Al9 1 0.82840400 0.58199600 0.08031600 1
P P10 1 0.70445600 0.05949800 0.52370700 1
P P11 1 0.94050200 0.29554400 0.97629300 1
P P12 1 0.41864700 0.25993600 0.07834600 1
P P13 1 0.74006400 0.58135300 0.42165400 1
P P14 1 0.58135300 0.74006400 0.92165400 1
P P15 1 0.25993600 0.41864700 0.57834600 1
P P16 1 0.05949800 0.70445600 0.02370700 1
P P17 1 0.29554400 0.94050200 0.47629300 1
| 15 | 15 | # generated using pymatgen
data_Sr3(AlP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.22947800
_cell_length_b 10.21760800
_cell_length_c 6.70630811
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.13987220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr12 Al8 P16'
_cell_volume 906.33655609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37704550 0.63039450 0.45580000 1.0
Sr Sr1 1 0.62295450 0.63039450 0.04420000 1.0
Sr Sr2 1 0.62295450 0.36960550 0.54420000 1.0
Sr Sr3 1 0.37704550 0.36960550 0.95580000 1.0
Sr Sr4 1 0.50000000 0.90196600 0.75000000 1.0
Sr Sr5 1 0.50000000 0.09803400 0.25000000 1.0
Sr Sr6 1 0.87704550 0.13039450 0.45580000 1.0
Sr Sr7 1 0.12295450 0.13039450 0.04420000 1.0
Sr Sr8 1 0.12295450 0.86960550 0.54420000 1.0
Sr Sr9 1 0.87704550 0.86960550 0.95580000 1.0
Sr Sr10 1 0.00000000 0.40196600 0.75000000 1.0
Sr Sr11 1 0.00000000 0.59803400 0.25000000 1.0
Al Al12 1 0.29480000 0.12320400 0.58031600 1.0
Al Al13 1 0.70520000 0.12320400 0.91968400 1.0
Al Al14 1 0.70520000 0.87679600 0.41968400 1.0
Al Al15 1 0.29480000 0.87679600 0.08031600 1.0
Al Al16 1 0.79480000 0.62320400 0.58031600 1.0
Al Al17 1 0.20520000 0.62320400 0.91968400 1.0
Al Al18 1 0.20520000 0.37679600 0.41968400 1.0
Al Al19 1 0.79480000 0.37679600 0.08031600 1.0
P P20 1 0.61802300 0.67752100 0.52370700 1.0
P P21 1 0.38197700 0.67752100 0.97629300 1.0
P P22 1 0.66070850 0.92064450 0.07834600 1.0
P P23 1 0.33929150 0.92064450 0.42165400 1.0
P P24 1 0.33929150 0.07935550 0.92165400 1.0
P P25 1 0.66070850 0.07935550 0.57834600 1.0
P P26 1 0.61802300 0.32247900 0.02370700 1.0
P P27 1 0.38197700 0.32247900 0.47629300 1.0
P P28 1 0.11802300 0.17752100 0.52370700 1.0
P P29 1 0.88197700 0.17752100 0.97629300 1.0
P P30 1 0.16070850 0.42064450 0.07834600 1.0
P P31 1 0.83929150 0.42064450 0.42165400 1.0
P P32 1 0.83929150 0.57935550 0.92165400 1.0
P P33 1 0.16070850 0.57935550 0.57834600 1.0
P P34 1 0.11802300 0.82247900 0.02370700 1.0
P P35 1 0.88197700 0.82247900 0.47629300 1.0
|
9,027 | 17,476 | mp-945228 | -0.568081 | 0 | Eu(GaSb)2 | 0 | ['Eu', 'Ga', 'Sb'] | # generated using pymatgen
data_Eu(GaSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40044800
_cell_length_b 6.69880700
_cell_length_c 18.28948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaSb)2
_chemical_formula_sum 'Eu4 Ga8 Sb8'
_cell_volume 539.13284162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.72487400 0.38387800 1
Eu Eu1 1 0.75000000 0.77512600 0.88387800 1
Eu Eu2 1 0.25000000 0.27512600 0.61612200 1
Eu Eu3 1 0.25000000 0.22487400 0.11612200 1
Ga Ga4 1 0.75000000 0.53246300 0.20813000 1
Ga Ga5 1 0.75000000 0.96753700 0.70813000 1
Ga Ga6 1 0.25000000 0.46753700 0.79187000 1
Ga Ga7 1 0.25000000 0.03246300 0.29187000 1
Ga Ga8 1 0.75000000 0.94322200 0.56926200 1
Ga Ga9 1 0.75000000 0.55677800 0.06926200 1
Ga Ga10 1 0.25000000 0.05677800 0.43073800 1
Ga Ga11 1 0.25000000 0.44322200 0.93073800 1
Sb Sb12 1 0.75000000 0.93907400 0.21141500 1
Sb Sb13 1 0.75000000 0.56092600 0.71141500 1
Sb Sb14 1 0.25000000 0.06092600 0.78858500 1
Sb Sb15 1 0.25000000 0.43907400 0.28858500 1
Sb Sb16 1 0.75000000 0.27230800 0.46953500 1
Sb Sb17 1 0.75000000 0.22769200 0.96953500 1
Sb Sb18 1 0.25000000 0.72769200 0.53046500 1
Sb Sb19 1 0.25000000 0.77230800 0.03046500 1
| 62 | 62 | # generated using pymatgen
data_Eu(GaSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40044800
_cell_length_b 6.69880700
_cell_length_c 18.28948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaSb)2
_chemical_formula_sum 'Eu4 Ga8 Sb8'
_cell_volume 539.13284162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.72487400 0.38387800 1.0
Eu Eu1 1 0.75000000 0.77512600 0.88387800 1.0
Eu Eu2 1 0.25000000 0.27512600 0.61612200 1.0
Eu Eu3 1 0.25000000 0.22487400 0.11612200 1.0
Ga Ga4 1 0.75000000 0.53246300 0.20813000 1.0
Ga Ga5 1 0.75000000 0.96753700 0.70813000 1.0
Ga Ga6 1 0.25000000 0.46753700 0.79187000 1.0
Ga Ga7 1 0.25000000 0.03246300 0.29187000 1.0
Ga Ga8 1 0.75000000 0.94322200 0.56926200 1.0
Ga Ga9 1 0.75000000 0.55677800 0.06926200 1.0
Ga Ga10 1 0.25000000 0.05677800 0.43073800 1.0
Ga Ga11 1 0.25000000 0.44322200 0.93073800 1.0
Sb Sb12 1 0.75000000 0.93907400 0.21141500 1.0
Sb Sb13 1 0.75000000 0.56092600 0.71141500 1.0
Sb Sb14 1 0.25000000 0.06092600 0.78858500 1.0
Sb Sb15 1 0.25000000 0.43907400 0.28858500 1.0
Sb Sb16 1 0.75000000 0.27230800 0.46953500 1.0
Sb Sb17 1 0.75000000 0.22769200 0.96953500 1.0
Sb Sb18 1 0.25000000 0.72769200 0.53046500 1.0
Sb Sb19 1 0.25000000 0.77230800 0.03046500 1.0
|
9,028 | 14,944 | mp-865051 | -0.223893 | 0 | NaCa2Tl | 0 | ['Na', 'Ca', 'Tl'] | # generated using pymatgen
data_NaCa2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61661846
_cell_length_b 5.61661846
_cell_length_c 5.61661846
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCa2Tl
_chemical_formula_sum 'Na1 Ca2 Tl1'
_cell_volume 125.28808497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_NaCa2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94309800
_cell_length_b 7.94309800
_cell_length_c 7.94309800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCa2Tl
_chemical_formula_sum 'Na4 Ca8 Tl4'
_cell_volume 501.15234002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca4 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca9 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca10 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca11 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
|
9,029 | 31,140 | mp-1187740 | -0.291768 | 0 | Y2MgHg | 0.021692 | ['Hg', 'Mg', 'Y'] | # generated using pymatgen
data_Y2MgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31023333
_cell_length_b 5.31023333
_cell_length_c 5.31023333
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgHg
_chemical_formula_sum 'Y2 Mg1 Hg1'
_cell_volume 105.88289715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_Y2MgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50980399
_cell_length_b 7.50980399
_cell_length_c 7.50980399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgHg
_chemical_formula_sum 'Y8 Mg4 Hg4'
_cell_volume 423.53158770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 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
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
9,030 | 3,325 | mp-30683 | -0.566972 | 0 | ZrGa2 | 0 | ['Zr', 'Ga'] | # generated using pymatgen
data_ZrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81103506
_cell_length_b 6.81103506
_cell_length_c 4.15715500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.70470454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa2
_chemical_formula_sum 'Zr2 Ga4'
_cell_volume 108.66361903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65005600 0.34994400 0.00000000 1
Zr Zr1 1 0.34994400 0.65005600 0.00000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.82198400 0.17801600 0.50000000 1
Ga Ga5 1 0.17801600 0.82198400 0.50000000 1
| 65 | 65 | # generated using pymatgen
data_ZrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01626400
_cell_length_b 13.01654400
_cell_length_c 4.15715500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGa2
_chemical_formula_sum 'Zr4 Ga8'
_cell_volume 217.32723820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.84994400 0.00000000 1.0
Zr Zr1 1 0.00000000 0.65005600 0.00000000 1.0
Zr Zr2 1 0.00000000 0.34994400 0.00000000 1.0
Zr Zr3 1 0.50000000 0.15005600 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.67801600 0.50000000 1.0
Ga Ga7 1 0.00000000 0.82198400 0.50000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.17801600 0.50000000 1.0
Ga Ga11 1 0.50000000 0.32198400 0.50000000 1.0
|
9,031 | 35,662 | mp-1208363 | -0.22539 | 0 | Tb(AlFe2)4 | 0.035978 | ['Al', 'Fe', 'Tb'] | # generated using pymatgen
data_Tb(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94927100
_cell_length_b 6.50661171
_cell_length_c 6.50661171
_cell_angle_alpha 81.68310211
_cell_angle_beta 67.64610941
_cell_angle_gamma 67.64610941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(AlFe2)4
_chemical_formula_sum 'Tb1 Al4 Fe8'
_cell_volume 179.22388010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.34502400 0.65497600 0.65497600 1
Al Al2 1 0.65497600 0.34502400 0.34502400 1
Al Al3 1 0.00000000 0.34502400 0.65497600 1
Al Al4 1 0.00000000 0.65497600 0.34502400 1
Fe Fe5 1 0.26710200 0.23289800 0.23289800 1
Fe Fe6 1 0.73289800 0.76710200 0.76710200 1
Fe Fe7 1 0.50000000 0.76710200 0.23289800 1
Fe Fe8 1 0.50000000 0.23289800 0.76710200 1
Fe Fe9 1 0.50000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.00000000 0.50000000 1
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1
Fe Fe12 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 | # generated using pymatgen
data_Tb(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51025000
_cell_length_b 8.51025000
_cell_length_c 4.94927100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(AlFe2)4
_chemical_formula_sum 'Tb2 Al8 Fe16'
_cell_volume 358.44776049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.84502400 0.50000000 1.0
Al Al3 1 0.50000000 0.15497600 0.50000000 1.0
Al Al4 1 0.65497600 0.00000000 0.00000000 1.0
Al Al5 1 0.34502400 0.00000000 0.00000000 1.0
Al Al6 1 0.00000000 0.34502400 0.00000000 1.0
Al Al7 1 0.00000000 0.65497600 0.00000000 1.0
Al Al8 1 0.15497600 0.50000000 0.50000000 1.0
Al Al9 1 0.84502400 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.26710200 0.00000000 1.0
Fe Fe11 1 0.50000000 0.73289800 0.00000000 1.0
Fe Fe12 1 0.23289800 0.00000000 0.50000000 1.0
Fe Fe13 1 0.76710200 0.00000000 0.50000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe16 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe17 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe18 1 0.00000000 0.76710200 0.50000000 1.0
Fe Fe19 1 0.00000000 0.23289800 0.50000000 1.0
Fe Fe20 1 0.73289800 0.50000000 0.00000000 1.0
Fe Fe21 1 0.26710200 0.50000000 0.00000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe25 1 0.75000000 0.75000000 0.25000000 1.0
|
9,032 | 17,747 | mp-1660 | -0.354259 | 0 | ErZn | 0 | ['Er', 'Zn'] | # generated using pymatgen
data_ErZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54158900
_cell_length_b 3.54158900
_cell_length_c 3.54158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn
_chemical_formula_sum 'Er1 Zn1'
_cell_volume 44.42162896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 | # generated using pymatgen
data_ErZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54158900
_cell_length_b 3.54158900
_cell_length_c 3.54158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn
_chemical_formula_sum 'Er1 Zn1'
_cell_volume 44.42162896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
|
9,033 | 36,249 | mp-1225523 | 0.037885 | 0 | Er3Th | 0.037885 | ['Er', 'Th'] | # generated using pymatgen
data_Er3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53216868
_cell_length_b 3.53216868
_cell_length_c 11.54073100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Th
_chemical_formula_sum 'Er3 Th1'
_cell_volume 124.69434673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Er Er1 1 0.00000000 0.00000000 0.75297700 1
Er Er2 1 0.00000000 0.00000000 0.24702300 1
Th Th3 1 0.33333300 0.66666700 0.50000000 1
| 187 | 187 | # generated using pymatgen
data_Er3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53216868
_cell_length_b 3.53216868
_cell_length_c 11.54073100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Th
_chemical_formula_sum 'Er3 Th1'
_cell_volume 124.69436288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.75297700 1.0
Er Er2 1 0.00000000 0.00000000 0.24702300 1.0
Th Th3 1 0.33333333 0.66666667 0.50000000 1.0
|
9,034 | 111 | mp-4117 | -3.015913 | 5.352 | Li2Si2O5 | 0 | ['Li', 'Si', 'O'] | # generated using pymatgen
data_Li2Si2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96359421
_cell_length_b 7.96359421
_cell_length_c 4.84283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.61044010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Si2O5
_chemical_formula_sum 'Li4 Si4 O10'
_cell_volume 210.98237829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09502600 0.21055700 0.59654800 1
Li Li1 1 0.21055700 0.09502600 0.09654800 1
Li Li2 1 0.78944300 0.90497400 0.09654800 1
Li Li3 1 0.90497400 0.78944300 0.59654800 1
Si Si4 1 0.19613500 0.49262900 0.09328100 1
Si Si5 1 0.80386500 0.50737100 0.09328100 1
Si Si6 1 0.50737100 0.80386500 0.59328100 1
Si Si7 1 0.49262900 0.19613500 0.59328100 1
O O8 1 0.75928400 0.90270100 0.50103200 1
O O9 1 0.90270100 0.75928400 0.00103200 1
O O10 1 0.50000000 0.00000000 0.53719300 1
O O11 1 0.24071600 0.09729900 0.50103200 1
O O12 1 0.00000000 0.50000000 0.03719300 1
O O13 1 0.54566800 0.27038800 0.92708700 1
O O14 1 0.27038800 0.54566800 0.42708700 1
O O15 1 0.72961200 0.45433200 0.42708700 1
O O16 1 0.45433200 0.72961200 0.92708700 1
O O17 1 0.09729900 0.24071600 0.00103200 1
| 37 | 37 | # generated using pymatgen
data_Li2Si2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88767800
_cell_length_b 14.79900600
_cell_length_c 4.84283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Si2O5
_chemical_formula_sum 'Li8 Si8 O20'
_cell_volume 421.96475680
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84720850 0.05776550 0.40345200 1.0
Li Li1 1 0.34720850 0.44223450 0.90345200 1.0
Li Li2 1 0.15279150 0.05776550 0.90345200 1.0
Li Li3 1 0.65279150 0.44223450 0.40345200 1.0
Li Li4 1 0.34720850 0.55776550 0.40345200 1.0
Li Li5 1 0.84720850 0.94223450 0.90345200 1.0
Li Li6 1 0.65279150 0.55776550 0.90345200 1.0
Li Li7 1 0.15279150 0.94223450 0.40345200 1.0
Si Si8 1 0.65561800 0.14824700 0.90671900 1.0
Si Si9 1 0.84438200 0.35175300 0.90671900 1.0
Si Si10 1 0.34438200 0.14824700 0.40671900 1.0
Si Si11 1 0.15561800 0.35175300 0.40671900 1.0
Si Si12 1 0.15561800 0.64824700 0.90671900 1.0
Si Si13 1 0.34438200 0.85175300 0.90671900 1.0
Si Si14 1 0.84438200 0.64824700 0.40671900 1.0
Si Si15 1 0.65561800 0.85175300 0.40671900 1.0
O O16 1 0.16900750 0.07170850 0.49896800 1.0
O O17 1 0.66900750 0.42829150 0.99896800 1.0
O O18 1 0.25000000 0.25000000 0.46280700 1.0
O O19 1 0.33099250 0.42829150 0.49896800 1.0
O O20 1 0.75000000 0.25000000 0.96280700 1.0
O O21 1 0.09197200 0.36236000 0.07291300 1.0
O O22 1 0.59197200 0.13764000 0.57291300 1.0
O O23 1 0.90802800 0.36236000 0.57291300 1.0
O O24 1 0.40802800 0.13764000 0.07291300 1.0
O O25 1 0.83099250 0.07170850 0.99896800 1.0
O O26 1 0.66900750 0.57170850 0.49896800 1.0
O O27 1 0.16900750 0.92829150 0.99896800 1.0
O O28 1 0.75000000 0.75000000 0.46280700 1.0
O O29 1 0.83099250 0.92829150 0.49896800 1.0
O O30 1 0.25000000 0.75000000 0.96280700 1.0
O O31 1 0.59197200 0.86236000 0.07291300 1.0
O O32 1 0.09197200 0.63764000 0.57291300 1.0
O O33 1 0.40802800 0.86236000 0.57291300 1.0
O O34 1 0.90802800 0.63764000 0.07291300 1.0
O O35 1 0.33099250 0.57170850 0.99896800 1.0
|
9,035 | 33,710 | mp-1218466 | -2.522337 | 0 | Sr3Nd(CoO4)2 | 0.029423 | ['Co', 'Nd', 'O', 'Sr'] | # generated using pymatgen
data_Sr3Nd(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80857996
_cell_length_b 6.80857996
_cell_length_c 5.39384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.02284654
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Nd(CoO4)2
_chemical_formula_sum 'Sr3 Nd1 Co2 O8'
_cell_volume 182.80039770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64344800 0.35655200 0.00000000 1
Sr Sr1 1 0.35885500 0.64114500 0.00000000 1
Sr Sr2 1 0.85583800 0.14416200 0.50000000 1
Nd Nd3 1 0.13738800 0.86261200 0.50000000 1
Co Co4 1 0.49828300 0.50171700 0.50000000 1
Co Co5 1 0.99860200 0.00139800 0.00000000 1
O O6 1 0.84546100 0.15453900 0.00000000 1
O O7 1 0.32633700 0.67366300 0.50000000 1
O O8 1 0.66196300 0.33803700 0.50000000 1
O O9 1 0.15845900 0.84154100 0.00000000 1
O O10 1 0.76123900 0.75355600 0.74569000 1
O O11 1 0.24644400 0.23876100 0.25431000 1
O O12 1 0.76123900 0.75355600 0.25431000 1
O O13 1 0.24644400 0.23876100 0.74569000 1
| 38 | 38 | # generated using pymatgen
data_Sr3Nd(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42734000
_cell_length_b 12.48883601
_cell_length_c 5.39384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Nd(CoO4)2
_chemical_formula_sum 'Sr6 Nd2 Co4 O16'
_cell_volume 365.60079572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35655200 0.00000000 1.0
Sr Sr1 1 0.50000000 0.14114500 0.00000000 1.0
Sr Sr2 1 0.00000000 0.14416200 0.50000000 1.0
Sr Sr3 1 0.50000000 0.85655200 0.00000000 1.0
Sr Sr4 1 0.00000000 0.64114500 0.00000000 1.0
Sr Sr5 1 0.50000000 0.64416200 0.50000000 1.0
Nd Nd6 1 0.50000000 0.36261200 0.50000000 1.0
Nd Nd7 1 0.00000000 0.86261200 0.50000000 1.0
Co Co8 1 0.50000000 0.00171700 0.50000000 1.0
Co Co9 1 0.00000000 0.00139800 0.00000000 1.0
Co Co10 1 0.00000000 0.50171700 0.50000000 1.0
Co Co11 1 0.50000000 0.50139800 0.00000000 1.0
O O12 1 0.00000000 0.15453900 0.00000000 1.0
O O13 1 0.50000000 0.17366300 0.50000000 1.0
O O14 1 0.00000000 0.33803700 0.50000000 1.0
O O15 1 0.50000000 0.34154100 0.00000000 1.0
O O16 1 0.74260250 0.49615850 0.25431000 1.0
O O17 1 0.25739750 0.49615850 0.74569000 1.0
O O18 1 0.74260250 0.49615850 0.74569000 1.0
O O19 1 0.25739750 0.49615850 0.25431000 1.0
O O20 1 0.50000000 0.65453900 0.00000000 1.0
O O21 1 0.00000000 0.67366300 0.50000000 1.0
O O22 1 0.50000000 0.83803700 0.50000000 1.0
O O23 1 0.00000000 0.84154100 0.00000000 1.0
O O24 1 0.24260250 0.99615850 0.25431000 1.0
O O25 1 0.75739750 0.99615850 0.74569000 1.0
O O26 1 0.24260250 0.99615850 0.74569000 1.0
O O27 1 0.75739750 0.99615850 0.25431000 1.0
|
9,036 | 5,664 | mp-1209528 | -2.290666 | 1.1328 | PdPb2F6 | 0 | ['F', 'Pb', 'Pd'] | # generated using pymatgen
data_PdPb2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02399014
_cell_length_b 9.02399014
_cell_length_c 5.99870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.14113174
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPb2F6
_chemical_formula_sum 'Pd2 Pb4 F12'
_cell_volume 306.48006308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.16200600 0.83799400 0.50000000 1
Pb Pb3 1 0.83799400 0.16200600 0.50000000 1
Pb Pb4 1 0.33799400 0.66200600 0.00000000 1
Pb Pb5 1 0.66200600 0.33799400 0.00000000 1
F F6 1 0.50683200 0.00683200 0.75000000 1
F F7 1 0.49316800 0.99316800 0.25000000 1
F F8 1 0.99316800 0.49316800 0.25000000 1
F F9 1 0.00683200 0.50683200 0.75000000 1
F F10 1 0.58095200 0.74988500 0.66622500 1
F F11 1 0.41904800 0.25011500 0.33377500 1
F F12 1 0.91904800 0.75011500 0.16622500 1
F F13 1 0.24988500 0.08095200 0.83377500 1
F F14 1 0.08095200 0.24988500 0.83377500 1
F F15 1 0.75011500 0.91904800 0.16622500 1
F F16 1 0.25011500 0.41904800 0.33377500 1
F F17 1 0.74988500 0.58095200 0.66622500 1
| 64 | 64 | # generated using pymatgen
data_PdPb2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00358200
_cell_length_b 17.02018200
_cell_length_c 5.99870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPb2F6
_chemical_formula_sum 'Pd4 Pb8 F24'
_cell_volume 612.96012621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb4 1 0.00000000 0.66200600 0.00000000 1.0
Pb Pb5 1 0.50000000 0.83799400 0.00000000 1.0
Pb Pb6 1 0.00000000 0.83799400 0.50000000 1.0
Pb Pb7 1 0.50000000 0.66200600 0.50000000 1.0
Pb Pb8 1 0.50000000 0.16200600 0.00000000 1.0
Pb Pb9 1 0.00000000 0.33799400 0.00000000 1.0
Pb Pb10 1 0.50000000 0.33799400 0.50000000 1.0
Pb Pb11 1 0.00000000 0.16200600 0.50000000 1.0
F F12 1 0.25683200 0.75000000 0.25000000 1.0
F F13 1 0.24316800 0.75000000 0.75000000 1.0
F F14 1 0.74316800 0.75000000 0.75000000 1.0
F F15 1 0.75683200 0.75000000 0.25000000 1.0
F F16 1 0.16541850 0.91553350 0.16622500 1.0
F F17 1 0.33458150 0.58446650 0.83377500 1.0
F F18 1 0.83458150 0.58446650 0.66622500 1.0
F F19 1 0.16541850 0.58446650 0.33377500 1.0
F F20 1 0.66541850 0.91553350 0.33377500 1.0
F F21 1 0.33458150 0.91553350 0.66622500 1.0
F F22 1 0.83458150 0.91553350 0.83377500 1.0
F F23 1 0.66541850 0.58446650 0.16622500 1.0
F F24 1 0.75683200 0.25000000 0.25000000 1.0
F F25 1 0.74316800 0.25000000 0.75000000 1.0
F F26 1 0.24316800 0.25000000 0.75000000 1.0
F F27 1 0.25683200 0.25000000 0.25000000 1.0
F F28 1 0.66541850 0.41553350 0.16622500 1.0
F F29 1 0.83458150 0.08446650 0.83377500 1.0
F F30 1 0.33458150 0.08446650 0.66622500 1.0
F F31 1 0.66541850 0.08446650 0.33377500 1.0
F F32 1 0.16541850 0.41553350 0.33377500 1.0
F F33 1 0.83458150 0.41553350 0.66622500 1.0
F F34 1 0.33458150 0.41553350 0.83377500 1.0
F F35 1 0.16541850 0.08446650 0.16622500 1.0
|
9,037 | 23,166 | mp-1215933 | -0.355266 | 0 | YAl3Ag | 0.00486 | ['Ag', 'Al', 'Y'] | # generated using pymatgen
data_YAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20373400
_cell_length_b 4.18589300
_cell_length_c 6.39242542
_cell_angle_alpha 70.88833288
_cell_angle_beta 70.80368733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3Ag
_chemical_formula_sum 'Y1 Al3 Ag1'
_cell_volume 99.64094876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00013900 0.00013900 0.99972100 1
Al Al1 1 0.24985200 0.74985200 0.50029600 1
Al Al2 1 0.60966400 0.60966400 0.78067300 1
Al Al3 1 0.39014200 0.39014200 0.21971700 1
Ag Ag4 1 0.75020400 0.25020400 0.49959300 1
| 119 | 119 | # generated using pymatgen
data_YAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19481350
_cell_length_b 4.19481350
_cell_length_c 11.32516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3Ag
_chemical_formula_sum 'Y2 Al6 Ag2'
_cell_volume 199.28279871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.75000000 1.0
Al Al3 1 0.50000000 0.50000000 0.89047600 1.0
Al Al4 1 0.00000000 0.00000000 0.60952400 1.0
Al Al5 1 0.00000000 0.50000000 0.25000000 1.0
Al Al6 1 0.00000000 0.00000000 0.39047600 1.0
Al Al7 1 0.50000000 0.50000000 0.10952400 1.0
Ag Ag8 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.25000000 1.0
|
9,038 | 96 | mp-1220335 | -0.057721 | 0 | NbMoW | 0 | ['Mo', 'Nb', 'W'] | # generated using pymatgen
data_NbMoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18535731
_cell_length_b 6.99611610
_cell_length_c 2.80181141
_cell_angle_alpha 82.42727357
_cell_angle_beta 74.83380538
_cell_angle_gamma 22.73892106
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbMoW
_chemical_formula_sum 'Nb1 Mo1 W1'
_cell_volume 50.23104020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33386300 0.33386300 0.66613700 1
Mo Mo1 1 0.00269300 0.00269300 0.99730700 1
W W2 1 0.66344300 0.66344300 0.33655700 1
| 42 | 42 | # generated using pymatgen
data_NbMoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21447600
_cell_length_b 4.58996000
_cell_length_c 13.61799199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbMoW
_chemical_formula_sum 'Nb4 Mo4 W4'
_cell_volume 200.92416050
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.00000000 0.83386300 1.0
Nb Nb1 1 0.50000000 0.50000000 0.33386300 1.0
Nb Nb2 1 0.00000000 0.00000000 0.33386300 1.0
Nb Nb3 1 0.00000000 0.50000000 0.83386300 1.0
Mo Mo4 1 0.50000000 0.00000000 0.50269300 1.0
Mo Mo5 1 0.50000000 0.50000000 0.00269300 1.0
Mo Mo6 1 0.00000000 0.00000000 0.00269300 1.0
Mo Mo7 1 0.00000000 0.50000000 0.50269300 1.0
W W8 1 0.00000000 0.00000000 0.66344300 1.0
W W9 1 0.00000000 0.50000000 0.16344300 1.0
W W10 1 0.50000000 0.00000000 0.16344300 1.0
W W11 1 0.50000000 0.50000000 0.66344300 1.0
|
9,039 | 22,241 | mp-1227012 | -0.13351 | 0 | Ce2MgCo9 | 0.00282 | ['Ce', 'Co', 'Mg'] | # generated using pymatgen
data_Ce2MgCo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54237048
_cell_length_b 8.54237048
_cell_length_c 8.54237029
_cell_angle_alpha 33.59344652
_cell_angle_beta 33.59344652
_cell_angle_gamma 33.59344654
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgCo9
_chemical_formula_sum 'Ce2 Mg1 Co9'
_cell_volume 169.98846246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00229300 0.00229300 0.00229300 1
Ce Ce1 1 0.85917000 0.85917000 0.85917000 1
Mg Mg2 1 0.13993100 0.13993100 0.13993100 1
Co Co3 1 0.66546800 0.66546800 0.66546800 1
Co Co4 1 0.33374800 0.33374800 0.33374800 1
Co Co5 1 0.41453900 0.92117900 0.41453900 1
Co Co6 1 0.41453900 0.41453900 0.92117900 1
Co Co7 1 0.92117900 0.41453900 0.41453900 1
Co Co8 1 0.58451300 0.08142100 0.58451300 1
Co Co9 1 0.58451300 0.58451300 0.08142100 1
Co Co10 1 0.08142100 0.58451300 0.58451300 1
Co Co11 1 0.49868600 0.49868600 0.49868600 1
| 160 | 160 | # generated using pymatgen
data_Ce2MgCo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93709797
_cell_length_b 4.93709797
_cell_length_c 24.15831166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgCo9
_chemical_formula_sum 'Ce6 Mg3 Co27'
_cell_volume 509.96538976
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00229300 1.0
Ce Ce1 1 0.66666667 0.33333333 0.19250333 1.0
Ce Ce2 1 0.66666667 0.33333333 0.33562633 1.0
Ce Ce3 1 0.33333333 0.66666667 0.52583667 1.0
Ce Ce4 1 0.33333333 0.66666667 0.66895967 1.0
Ce Ce5 1 0.00000000 0.00000000 0.85917000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.13993100 1.0
Mg Mg7 1 0.66666667 0.33333333 0.47326433 1.0
Mg Mg8 1 0.33333333 0.66666667 0.80659767 1.0
Co Co9 1 0.33333333 0.66666667 0.33213467 1.0
Co Co10 1 0.33333333 0.66666667 0.00041467 1.0
Co Co11 1 0.16445333 0.83554667 0.25008567 1.0
Co Co12 1 0.16445333 0.32890667 0.25008567 1.0
Co Co13 1 0.67109333 0.83554667 0.25008567 1.0
Co Co14 1 0.50103067 0.49896933 0.08348233 1.0
Co Co15 1 0.50103067 0.00206133 0.08348233 1.0
Co Co16 1 0.99793867 0.49896933 0.08348233 1.0
Co Co17 1 0.33333333 0.66666667 0.16535267 1.0
Co Co18 1 0.00000000 0.00000000 0.66546800 1.0
Co Co19 1 0.00000000 0.00000000 0.33374800 1.0
Co Co20 1 0.83112000 0.16888000 0.58341900 1.0
Co Co21 1 0.83112000 0.66224000 0.58341900 1.0
Co Co22 1 0.33776000 0.16888000 0.58341900 1.0
Co Co23 1 0.16769733 0.83230267 0.41681567 1.0
Co Co24 1 0.16769733 0.33539467 0.41681567 1.0
Co Co25 1 0.66460533 0.83230267 0.41681567 1.0
Co Co26 1 0.00000000 0.00000000 0.49868600 1.0
Co Co27 1 0.66666667 0.33333333 0.99880133 1.0
Co Co28 1 0.66666667 0.33333333 0.66708133 1.0
Co Co29 1 0.49778667 0.50221333 0.91675233 1.0
Co Co30 1 0.49778667 0.99557333 0.91675233 1.0
Co Co31 1 0.00442667 0.50221333 0.91675233 1.0
Co Co32 1 0.83436400 0.16563600 0.75014900 1.0
Co Co33 1 0.83436400 0.66872800 0.75014900 1.0
Co Co34 1 0.33127200 0.16563600 0.75014900 1.0
Co Co35 1 0.66666667 0.33333333 0.83201933 1.0
|
9,040 | 23,766 | mp-1232301 | -1.959547 | 1.2452 | Tb2MgSe4 | 0.005266 | ['Mg', 'Se', 'Tb'] | # generated using pymatgen
data_Tb2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30258478
_cell_length_b 8.30258478
_cell_length_c 8.30258478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSe4
_chemical_formula_sum 'Tb4 Mg2 Se8'
_cell_volume 404.69231684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.62500000 1
Tb Tb1 1 0.62500000 0.62500000 0.12500000 1
Tb Tb2 1 0.12500000 0.62500000 0.62500000 1
Tb Tb3 1 0.62500000 0.62500000 0.62500000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1
Se Se6 1 0.37918400 0.37918400 0.37918400 1
Se Se7 1 0.86244900 0.37918400 0.37918400 1
Se Se8 1 0.37918400 0.86244900 0.37918400 1
Se Se9 1 0.37918400 0.37918400 0.86244900 1
Se Se10 1 0.87081600 0.87081600 0.38755100 1
Se Se11 1 0.87081600 0.38755100 0.87081600 1
Se Se12 1 0.38755100 0.87081600 0.87081600 1
Se Se13 1 0.87081600 0.87081600 0.87081600 1
| 227 | 227 | # generated using pymatgen
data_Tb2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74162800
_cell_length_b 11.74162800
_cell_length_c 11.74162800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSe4
_chemical_formula_sum 'Tb16 Mg8 Se32'
_cell_volume 1618.76926678
_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
Tb Tb0 1 0.37500000 0.37500000 0.12500000 1.0
Tb Tb1 1 0.12500000 0.87500000 0.87500000 1.0
Tb Tb2 1 0.37500000 0.62500000 0.87500000 1.0
Tb Tb3 1 0.12500000 0.12500000 0.12500000 1.0
Tb Tb4 1 0.37500000 0.87500000 0.62500000 1.0
Tb Tb5 1 0.12500000 0.37500000 0.37500000 1.0
Tb Tb6 1 0.37500000 0.12500000 0.37500000 1.0
Tb Tb7 1 0.12500000 0.62500000 0.62500000 1.0
Tb Tb8 1 0.87500000 0.37500000 0.62500000 1.0
Tb Tb9 1 0.62500000 0.87500000 0.37500000 1.0
Tb Tb10 1 0.87500000 0.62500000 0.37500000 1.0
Tb Tb11 1 0.62500000 0.12500000 0.62500000 1.0
Tb Tb12 1 0.87500000 0.87500000 0.12500000 1.0
Tb Tb13 1 0.62500000 0.37500000 0.87500000 1.0
Tb Tb14 1 0.87500000 0.12500000 0.87500000 1.0
Tb Tb15 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg16 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg17 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg18 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg19 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg20 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg21 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg22 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg23 1 0.75000000 0.75000000 0.75000000 1.0
Se Se24 1 0.37918400 0.37918400 0.87918400 1.0
Se Se25 1 0.12081600 0.87918400 0.12081600 1.0
Se Se26 1 0.12081600 0.12081600 0.87918400 1.0
Se Se27 1 0.37918400 0.62081600 0.12081600 1.0
Se Se28 1 0.37081600 0.12918400 0.12918400 1.0
Se Se29 1 0.12918400 0.12918400 0.37081600 1.0
Se Se30 1 0.12918400 0.37081600 0.12918400 1.0
Se Se31 1 0.37081600 0.37081600 0.37081600 1.0
Se Se32 1 0.37918400 0.87918400 0.37918400 1.0
Se Se33 1 0.12081600 0.37918400 0.62081600 1.0
Se Se34 1 0.12081600 0.62081600 0.37918400 1.0
Se Se35 1 0.37918400 0.12081600 0.62081600 1.0
Se Se36 1 0.37081600 0.62918400 0.62918400 1.0
Se Se37 1 0.12918400 0.62918400 0.87081600 1.0
Se Se38 1 0.12918400 0.87081600 0.62918400 1.0
Se Se39 1 0.37081600 0.87081600 0.87081600 1.0
Se Se40 1 0.87918400 0.37918400 0.37918400 1.0
Se Se41 1 0.62081600 0.87918400 0.62081600 1.0
Se Se42 1 0.62081600 0.12081600 0.37918400 1.0
Se Se43 1 0.87918400 0.62081600 0.62081600 1.0
Se Se44 1 0.87081600 0.12918400 0.62918400 1.0
Se Se45 1 0.62918400 0.12918400 0.87081600 1.0
Se Se46 1 0.62918400 0.37081600 0.62918400 1.0
Se Se47 1 0.87081600 0.37081600 0.87081600 1.0
Se Se48 1 0.87918400 0.87918400 0.87918400 1.0
Se Se49 1 0.62081600 0.37918400 0.12081600 1.0
Se Se50 1 0.62081600 0.62081600 0.87918400 1.0
Se Se51 1 0.87918400 0.12081600 0.12081600 1.0
Se Se52 1 0.87081600 0.62918400 0.12918400 1.0
Se Se53 1 0.62918400 0.62918400 0.37081600 1.0
Se Se54 1 0.62918400 0.87081600 0.12918400 1.0
Se Se55 1 0.87081600 0.87081600 0.37081600 1.0
|
9,041 | 7,763 | mp-21084 | -1.777752 | 1.0134 | In6Ga2PtO8 | 0 | ['Ga', 'In', 'O', 'Pt'] | # generated using pymatgen
data_In6Ga2PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18746749
_cell_length_b 7.18746749
_cell_length_c 7.18746749
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6Ga2PtO8
_chemical_formula_sum 'In6 Ga2 Pt1 O8'
_cell_volume 262.55039844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74676200 0.74676200 0.25323800 1
In In1 1 0.74676200 0.25323800 0.74676200 1
In In2 1 0.25323800 0.74676200 0.25323800 1
In In3 1 0.74676200 0.25323800 0.25323800 1
In In4 1 0.25323800 0.74676200 0.74676200 1
In In5 1 0.25323800 0.25323800 0.74676200 1
Ga Ga6 1 0.25000000 0.25000000 0.25000000 1
Ga Ga7 1 0.75000000 0.75000000 0.75000000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.35866600 0.92400300 0.35866600 1
O O10 1 0.64133400 0.64133400 0.07599700 1
O O11 1 0.64133400 0.64133400 0.64133400 1
O O12 1 0.07599700 0.64133400 0.64133400 1
O O13 1 0.35866600 0.35866600 0.35866600 1
O O14 1 0.92400300 0.35866600 0.35866600 1
O O15 1 0.35866600 0.35866600 0.92400300 1
O O16 1 0.64133400 0.07599700 0.64133400 1
| 225 | 225 | # generated using pymatgen
data_In6Ga2PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16461400
_cell_length_b 10.16461400
_cell_length_c 10.16461400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6Ga2PtO8
_chemical_formula_sum 'In24 Ga8 Pt4 O32'
_cell_volume 1050.20159482
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74676200 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.24676200 1.0
In In2 1 0.00000000 0.50000000 0.75323800 1.0
In In3 1 0.00000000 0.25323800 0.00000000 1.0
In In4 1 0.00000000 0.74676200 0.00000000 1.0
In In5 1 0.75323800 0.50000000 0.00000000 1.0
In In6 1 0.74676200 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.74676200 1.0
In In8 1 0.00000000 0.00000000 0.25323800 1.0
In In9 1 0.00000000 0.75323800 0.50000000 1.0
In In10 1 0.00000000 0.24676200 0.50000000 1.0
In In11 1 0.75323800 0.00000000 0.50000000 1.0
In In12 1 0.24676200 0.00000000 0.50000000 1.0
In In13 1 0.50000000 0.50000000 0.74676200 1.0
In In14 1 0.50000000 0.50000000 0.25323800 1.0
In In15 1 0.50000000 0.25323800 0.50000000 1.0
In In16 1 0.50000000 0.74676200 0.50000000 1.0
In In17 1 0.25323800 0.50000000 0.50000000 1.0
In In18 1 0.24676200 0.50000000 0.00000000 1.0
In In19 1 0.50000000 0.00000000 0.24676200 1.0
In In20 1 0.50000000 0.00000000 0.75323800 1.0
In In21 1 0.50000000 0.75323800 0.00000000 1.0
In In22 1 0.50000000 0.24676200 0.00000000 1.0
In In23 1 0.25323800 0.00000000 0.00000000 1.0
Ga Ga24 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga25 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga26 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga27 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga28 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga29 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga30 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga31 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt32 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt33 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt34 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt35 1 0.50000000 0.50000000 0.00000000 1.0
O O36 1 0.64133433 0.14133433 0.85866567 1.0
O O37 1 0.64133433 0.85866567 0.85866567 1.0
O O38 1 0.64133433 0.14133433 0.14133433 1.0
O O39 1 0.85866567 0.64133433 0.85866567 1.0
O O40 1 0.85866567 0.35866567 0.85866567 1.0
O O41 1 0.64133433 0.85866567 0.14133433 1.0
O O42 1 0.85866567 0.64133433 0.14133433 1.0
O O43 1 0.85866567 0.35866567 0.14133433 1.0
O O44 1 0.64133433 0.64133433 0.35866567 1.0
O O45 1 0.64133433 0.35866567 0.35866567 1.0
O O46 1 0.64133433 0.64133433 0.64133433 1.0
O O47 1 0.85866567 0.14133433 0.35866567 1.0
O O48 1 0.85866567 0.85866567 0.35866567 1.0
O O49 1 0.64133433 0.35866567 0.64133433 1.0
O O50 1 0.85866567 0.14133433 0.64133433 1.0
O O51 1 0.85866567 0.85866567 0.64133433 1.0
O O52 1 0.14133433 0.14133433 0.35866567 1.0
O O53 1 0.14133433 0.85866567 0.35866567 1.0
O O54 1 0.14133433 0.14133433 0.64133433 1.0
O O55 1 0.35866567 0.64133433 0.35866567 1.0
O O56 1 0.35866567 0.35866567 0.35866567 1.0
O O57 1 0.14133433 0.85866567 0.64133433 1.0
O O58 1 0.35866567 0.64133433 0.64133433 1.0
O O59 1 0.35866567 0.35866567 0.64133433 1.0
O O60 1 0.14133433 0.64133433 0.85866567 1.0
O O61 1 0.14133433 0.35866567 0.85866567 1.0
O O62 1 0.14133433 0.64133433 0.14133433 1.0
O O63 1 0.35866567 0.14133433 0.85866567 1.0
O O64 1 0.35866567 0.85866567 0.85866567 1.0
O O65 1 0.14133433 0.35866567 0.14133433 1.0
O O66 1 0.35866567 0.14133433 0.14133433 1.0
O O67 1 0.35866567 0.85866567 0.14133433 1.0
|
9,042 | 15,377 | mp-571486 | -0.359373 | 0 | CuSe | 0 | ['Cu', 'Se'] | # generated using pymatgen
data_CuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03037320
_cell_length_b 4.03037320
_cell_length_c 17.43492300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.35558381
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe
_chemical_formula_sum 'Cu6 Se6'
_cell_volume 244.38463246
_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
Cu Cu0 1 0.34051000 0.65949000 0.10791300 1
Cu Cu1 1 0.65949000 0.34051000 0.89208700 1
Cu Cu2 1 0.65949000 0.34051000 0.60791300 1
Cu Cu3 1 0.34051000 0.65949000 0.39208700 1
Cu Cu4 1 0.36639900 0.63360100 0.75000000 1
Cu Cu5 1 0.63360100 0.36639900 0.25000000 1
Se Se6 1 0.69801500 0.30198500 0.75000000 1
Se Se7 1 0.30198500 0.69801500 0.25000000 1
Se Se8 1 0.99319800 0.00680200 0.56957200 1
Se Se9 1 0.00680200 0.99319800 0.06957200 1
Se Se10 1 0.99319800 0.00680200 0.93042800 1
Se Se11 1 0.00680200 0.99319800 0.43042800 1
| 63 | 63 | # generated using pymatgen
data_CuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00869200
_cell_length_b 6.99328399
_cell_length_c 17.43492300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe
_chemical_formula_sum 'Cu12 Se12'
_cell_volume 488.76926392
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.15949000 0.60791300 1.0
Cu Cu1 1 0.00000000 0.34051000 0.39208700 1.0
Cu Cu2 1 0.00000000 0.34051000 0.10791300 1.0
Cu Cu3 1 0.50000000 0.15949000 0.89208700 1.0
Cu Cu4 1 0.50000000 0.13360100 0.25000000 1.0
Cu Cu5 1 0.00000000 0.36639900 0.75000000 1.0
Cu Cu6 1 0.00000000 0.65949000 0.60791300 1.0
Cu Cu7 1 0.50000000 0.84051000 0.39208700 1.0
Cu Cu8 1 0.50000000 0.84051000 0.10791300 1.0
Cu Cu9 1 0.00000000 0.65949000 0.89208700 1.0
Cu Cu10 1 0.00000000 0.63360100 0.25000000 1.0
Cu Cu11 1 0.50000000 0.86639900 0.75000000 1.0
Se Se12 1 0.00000000 0.30198500 0.25000000 1.0
Se Se13 1 0.50000000 0.19801500 0.75000000 1.0
Se Se14 1 0.00000000 0.00680200 0.06957200 1.0
Se Se15 1 0.50000000 0.49319800 0.56957200 1.0
Se Se16 1 0.00000000 0.00680200 0.43042800 1.0
Se Se17 1 0.50000000 0.49319800 0.93042800 1.0
Se Se18 1 0.50000000 0.80198500 0.25000000 1.0
Se Se19 1 0.00000000 0.69801500 0.75000000 1.0
Se Se20 1 0.50000000 0.50680200 0.06957200 1.0
Se Se21 1 0.00000000 0.99319800 0.56957200 1.0
Se Se22 1 0.50000000 0.50680200 0.43042800 1.0
Se Se23 1 0.00000000 0.99319800 0.93042800 1.0
|
9,043 | 17,730 | mp-14410 | -1.20508 | 0.4594 | Tl6TeO12 | 0 | ['O', 'Te', 'Tl'] | # generated using pymatgen
data_Tl6TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53755079
_cell_length_b 6.53755079
_cell_length_c 6.53755023
_cell_angle_alpha 97.74349344
_cell_angle_beta 97.74349344
_cell_angle_gamma 97.74348966
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl6TeO12
_chemical_formula_sum 'Tl6 Te1 O12'
_cell_volume 270.99292496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39246700 0.69577900 0.86431200 1
Tl Tl1 1 0.86431200 0.39246700 0.69577900 1
Tl Tl2 1 0.69577900 0.86431200 0.39246700 1
Tl Tl3 1 0.60753300 0.30422100 0.13568800 1
Tl Tl4 1 0.13568800 0.60753300 0.30422100 1
Tl Tl5 1 0.30422100 0.13568800 0.60753300 1
Te Te6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.17491900 0.42300300 0.60102700 1
O O8 1 0.60102700 0.17491900 0.42300300 1
O O9 1 0.42300300 0.60102700 0.17491900 1
O O10 1 0.82508100 0.57699700 0.39897300 1
O O11 1 0.39897300 0.82508100 0.57699700 1
O O12 1 0.57699700 0.39897300 0.82508100 1
O O13 1 0.92807200 0.03388100 0.70511200 1
O O14 1 0.96611900 0.29488800 0.07192800 1
O O15 1 0.29488800 0.07192800 0.96611900 1
O O16 1 0.07192800 0.96611900 0.29488800 1
O O17 1 0.03388100 0.70511200 0.92807200 1
O O18 1 0.70511200 0.92807200 0.03388100 1
| 148 | 148 | # generated using pymatgen
data_Tl6TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84867792
_cell_length_b 9.84867792
_cell_length_c 9.67815798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl6TeO12
_chemical_formula_sum 'Tl18 Te3 O36'
_cell_volume 812.97877794
_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
Tl Tl0 1 0.74161433 0.78654067 0.65085267 1.0
Tl Tl1 1 0.21345933 0.95507367 0.65085267 1.0
Tl Tl2 1 0.04492633 0.25838567 0.65085267 1.0
Tl Tl3 1 0.25838567 0.21345933 0.34914733 1.0
Tl Tl4 1 0.78654067 0.04492633 0.34914733 1.0
Tl Tl5 1 0.95507367 0.74161433 0.34914733 1.0
Tl Tl6 1 0.40828100 0.11987400 0.98418600 1.0
Tl Tl7 1 0.88012600 0.28840700 0.98418600 1.0
Tl Tl8 1 0.71159300 0.59171900 0.98418600 1.0
Tl Tl9 1 0.92505233 0.54679267 0.68248067 1.0
Tl Tl10 1 0.45320733 0.37825967 0.68248067 1.0
Tl Tl11 1 0.62174033 0.07494767 0.68248067 1.0
Tl Tl12 1 0.07494767 0.45320733 0.31751933 1.0
Tl Tl13 1 0.54679267 0.62174033 0.31751933 1.0
Tl Tl14 1 0.37825967 0.92505233 0.31751933 1.0
Tl Tl15 1 0.59171900 0.88012600 0.01581400 1.0
Tl Tl16 1 0.11987400 0.71159300 0.01581400 1.0
Tl Tl17 1 0.28840700 0.40828100 0.01581400 1.0
Te Te18 1 0.00000000 0.00000000 0.00000000 1.0
Te Te19 1 0.66666667 0.33333333 0.33333333 1.0
Te Te20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.77526933 0.79862267 0.39964967 1.0
O O22 1 0.20137733 0.97664667 0.39964967 1.0
O O23 1 0.02335333 0.22473067 0.39964967 1.0
O O24 1 0.22473067 0.20137733 0.60035033 1.0
O O25 1 0.79862267 0.02335333 0.60035033 1.0
O O26 1 0.97664667 0.77526933 0.60035033 1.0
O O27 1 0.37238367 0.85057633 0.55568833 1.0
O O28 1 0.52180733 0.37238367 0.44431167 1.0
O O29 1 0.85057633 0.47819267 0.44431167 1.0
O O30 1 0.62761633 0.14942367 0.44431167 1.0
O O31 1 0.47819267 0.62761633 0.55568833 1.0
O O32 1 0.14942367 0.52180733 0.55568833 1.0
O O33 1 0.44193600 0.13195600 0.73298300 1.0
O O34 1 0.86804400 0.30998000 0.73298300 1.0
O O35 1 0.69002000 0.55806400 0.73298300 1.0
O O36 1 0.89139733 0.53471067 0.93368367 1.0
O O37 1 0.46528933 0.35668667 0.93368367 1.0
O O38 1 0.64331333 0.10860267 0.93368367 1.0
O O39 1 0.03905033 0.18390967 0.88902167 1.0
O O40 1 0.18847400 0.70571700 0.77764500 1.0
O O41 1 0.51724300 0.81152600 0.77764500 1.0
O O42 1 0.29428300 0.48275700 0.77764500 1.0
O O43 1 0.14485933 0.96094967 0.88902167 1.0
O O44 1 0.81609033 0.85514067 0.88902167 1.0
O O45 1 0.10860267 0.46528933 0.06631633 1.0
O O46 1 0.53471067 0.64331333 0.06631633 1.0
O O47 1 0.35668667 0.89139733 0.06631633 1.0
O O48 1 0.55806400 0.86804400 0.26701700 1.0
O O49 1 0.13195600 0.69002000 0.26701700 1.0
O O50 1 0.30998000 0.44193600 0.26701700 1.0
O O51 1 0.70571700 0.51724300 0.22235500 1.0
O O52 1 0.85514067 0.03905033 0.11097833 1.0
O O53 1 0.18390967 0.14485933 0.11097833 1.0
O O54 1 0.96094967 0.81609033 0.11097833 1.0
O O55 1 0.81152600 0.29428300 0.22235500 1.0
O O56 1 0.48275700 0.18847400 0.22235500 1.0
|
9,044 | 28,030 | mp-1079192 | -2.81452 | 0 | Sr2GdRuO6 | 0.014361 | ['Gd', 'O', 'Ru', 'Sr'] | # generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83494300
_cell_length_b 5.90342121
_cell_length_c 5.90342121
_cell_angle_alpha 59.23402779
_cell_angle_beta 60.38298610
_cell_angle_gamma 60.38298610
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdRuO6
_chemical_formula_sum 'Sr2 Gd1 Ru1 O6'
_cell_volume 143.75190495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26555600 0.73444400 0.73444400 1
O O5 1 0.73444400 0.26555600 0.26555600 1
O O6 1 0.32671700 0.79184000 0.20816000 1
O O7 1 0.67328300 0.20816000 0.79184000 1
O O8 1 0.79184000 0.67328300 0.32671700 1
O O9 1 0.20816000 0.32671700 0.67328300 1
| 87 | 87 | # generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83494250
_cell_length_b 5.83494250
_cell_length_c 8.44443200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdRuO6
_chemical_formula_sum 'Sr4 Gd2 Ru2 O12'
_cell_volume 287.50380956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru6 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.23444400 1.0
O O9 1 0.00000000 0.00000000 0.26555600 1.0
O O10 1 0.32671700 0.79184000 0.00000000 1.0
O O11 1 0.67328300 0.20816000 0.00000000 1.0
O O12 1 0.79184000 0.67328300 0.00000000 1.0
O O13 1 0.20816000 0.32671700 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.73444400 1.0
O O15 1 0.50000000 0.50000000 0.76555600 1.0
O O16 1 0.82671700 0.29184000 0.50000000 1.0
O O17 1 0.17328300 0.70816000 0.50000000 1.0
O O18 1 0.29184000 0.17328300 0.50000000 1.0
O O19 1 0.70816000 0.82671700 0.50000000 1.0
|
9,045 | 15,725 | mp-13501 | -0.359 | 0 | ErCoC2 | 0 | ['Er', 'Co', 'C'] | # generated using pymatgen
data_ErCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73967598
_cell_length_b 3.73967598
_cell_length_c 3.51142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.03875405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoC2
_chemical_formula_sum 'Er1 Co1 C2'
_cell_volume 47.19633490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00848600 0.99151400 0.00000000 1
Co Co1 1 0.39129000 0.60871000 0.50000000 1
C C2 1 0.54897800 0.14445500 0.50000000 1
C C3 1 0.85554500 0.45102200 0.50000000 1
| 38 | 38 | # generated using pymatgen
data_ErCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49916600
_cell_length_b 5.97479799
_cell_length_c 3.51142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoC2
_chemical_formula_sum 'Er2 Co2 C4'
_cell_volume 94.39266963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50848600 0.00000000 1.0
Er Er1 1 0.00000000 0.00848600 0.00000000 1.0
Co Co2 1 0.50000000 0.89129000 0.50000000 1.0
Co Co3 1 0.00000000 0.39129000 0.50000000 1.0
C C4 1 0.34671650 0.20226150 0.50000000 1.0
C C5 1 0.65328350 0.20226150 0.50000000 1.0
C C6 1 0.84671650 0.70226150 0.50000000 1.0
C C7 1 0.15328350 0.70226150 0.50000000 1.0
|
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