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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
200 | 39,424 |
mp-755568
| -1.91439 | 3.0727 |
GaBiO3
| 0.051113 |
['Ga', 'Bi', 'O']
|
# generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64157234
_cell_length_b 5.64157234
_cell_length_c 5.64157261
_cell_angle_alpha 59.33723539
_cell_angle_beta 59.33723539
_cell_angle_gamma 59.33722595
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBiO3
_chemical_formula_sum 'Ga2 Bi2 O6'
_cell_volume 125.04979165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.48905600 0.48905600 0.48905600 1
Ga Ga1 1 0.98905600 0.98905600 0.98905600 1
Bi Bi2 1 0.21356900 0.21356900 0.21356900 1
Bi Bi3 1 0.71356900 0.71356900 0.71356900 1
O O4 1 0.27389100 0.81761400 0.67876700 1
O O5 1 0.81761400 0.67876700 0.27389100 1
O O6 1 0.67876700 0.27389100 0.81761400 1
O O7 1 0.31761400 0.77389100 0.17876700 1
O O8 1 0.17876700 0.31761400 0.77389100 1
O O9 1 0.77389100 0.17876700 0.31761400 1
| 161 | 161 |
# generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58496247
_cell_length_b 5.58496247
_cell_length_c 13.88778718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBiO3
_chemical_formula_sum 'Ga6 Bi6 O18'
_cell_volume 375.14935385
_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
Ga Ga0 1 0.33333333 0.66666667 0.17761067 1.0
Ga Ga1 1 0.00000000 0.00000000 0.01094400 1.0
Ga Ga2 1 0.00000000 0.00000000 0.51094400 1.0
Ga Ga3 1 0.66666667 0.33333333 0.34427733 1.0
Ga Ga4 1 0.66666667 0.33333333 0.84427733 1.0
Ga Ga5 1 0.33333333 0.66666667 0.67761067 1.0
Bi Bi6 1 0.66666667 0.33333333 0.11976433 1.0
Bi Bi7 1 0.00000000 0.00000000 0.28643100 1.0
Bi Bi8 1 0.33333333 0.66666667 0.45309767 1.0
Bi Bi9 1 0.66666667 0.33333333 0.61976433 1.0
Bi Bi10 1 0.00000000 0.00000000 0.78643100 1.0
Bi Bi11 1 0.33333333 0.66666667 0.95309767 1.0
O O12 1 0.24465700 0.35046700 0.07657600 1.0
O O13 1 0.64953300 0.89419000 0.07657600 1.0
O O14 1 0.10581000 0.75534300 0.07657600 1.0
O O15 1 0.57799033 0.56085667 0.24324267 1.0
O O16 1 0.98286633 0.42200967 0.24324267 1.0
O O17 1 0.43914333 0.01713367 0.24324267 1.0
O O18 1 0.91132367 0.68380033 0.40990933 1.0
O O19 1 0.31619967 0.22752333 0.40990933 1.0
O O20 1 0.77247667 0.08867633 0.40990933 1.0
O O21 1 0.24465700 0.89419000 0.57657600 1.0
O O22 1 0.64953300 0.75534300 0.57657600 1.0
O O23 1 0.10581000 0.35046700 0.57657600 1.0
O O24 1 0.57799033 0.01713367 0.74324267 1.0
O O25 1 0.98286633 0.56085667 0.74324267 1.0
O O26 1 0.43914333 0.42200967 0.74324267 1.0
O O27 1 0.91132367 0.22752333 0.90990933 1.0
O O28 1 0.31619967 0.08867633 0.90990933 1.0
O O29 1 0.77247667 0.68380033 0.90990933 1.0
|
201 | 34,550 |
mp-1096882
| -0.548073 | 0 |
Cr3N2
| 0.032212 |
['Cr', 'N']
|
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48768064
_cell_length_b 5.48768064
_cell_length_c 5.48768050
_cell_angle_alpha 50.95083713
_cell_angle_beta 50.95083713
_cell_angle_gamma 50.95083296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr6 N4'
_cell_volume 91.92532406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.42467000 0.07533000 1
Cr Cr1 1 0.07533000 0.75000000 0.42467000 1
Cr Cr2 1 0.42467000 0.07533000 0.75000000 1
Cr Cr3 1 0.57533000 0.92467000 0.25000000 1
Cr Cr4 1 0.25000000 0.57533000 0.92467000 1
Cr Cr5 1 0.92467000 0.25000000 0.57533000 1
N N6 1 0.34064400 0.34064400 0.34064400 1
N N7 1 0.84064400 0.84064400 0.84064400 1
N N8 1 0.65935600 0.65935600 0.65935600 1
N N9 1 0.15935600 0.15935600 0.15935600 1
| 167 | 167 |
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72076415
_cell_length_b 4.72076415
_cell_length_c 14.28897830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr18 N12'
_cell_volume 275.77596661
_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
Cr Cr0 1 0.00000000 0.67467000 0.25000000 1.0
Cr Cr1 1 0.32533000 0.32533000 0.25000000 1.0
Cr Cr2 1 0.67467000 0.00000000 0.25000000 1.0
Cr Cr3 1 0.65866333 0.66666667 0.41666667 1.0
Cr Cr4 1 0.33333333 0.99199667 0.41666667 1.0
Cr Cr5 1 0.00800333 0.34133667 0.41666667 1.0
Cr Cr6 1 0.66666667 0.00800333 0.58333333 1.0
Cr Cr7 1 0.99199667 0.65866333 0.58333333 1.0
Cr Cr8 1 0.34133667 0.33333333 0.58333333 1.0
Cr Cr9 1 0.32533000 0.00000000 0.75000000 1.0
Cr Cr10 1 0.00000000 0.32533000 0.75000000 1.0
Cr Cr11 1 0.67467000 0.67467000 0.75000000 1.0
Cr Cr12 1 0.33333333 0.34133667 0.91666667 1.0
Cr Cr13 1 0.65866333 0.99199667 0.91666667 1.0
Cr Cr14 1 0.00800333 0.66666667 0.91666667 1.0
Cr Cr15 1 0.99199667 0.33333333 0.08333333 1.0
Cr Cr16 1 0.66666667 0.65866333 0.08333333 1.0
Cr Cr17 1 0.34133667 0.00800333 0.08333333 1.0
N N18 1 0.66666667 0.33333333 0.17397733 1.0
N N19 1 0.00000000 0.00000000 0.34064400 1.0
N N20 1 0.66666667 0.33333333 0.49268933 1.0
N N21 1 0.33333333 0.66666667 0.32602267 1.0
N N22 1 0.33333333 0.66666667 0.50731067 1.0
N N23 1 0.66666667 0.33333333 0.67397733 1.0
N N24 1 0.33333333 0.66666667 0.82602267 1.0
N N25 1 0.00000000 0.00000000 0.65935600 1.0
N N26 1 0.00000000 0.00000000 0.84064400 1.0
N N27 1 0.33333333 0.66666667 0.00731067 1.0
N N28 1 0.00000000 0.00000000 0.15935600 1.0
N N29 1 0.66666667 0.33333333 0.99268933 1.0
|
202 | 29,088 |
mp-1183305
| -0.515338 | 0 |
BaSrHg2
| 0.016308 |
['Ba', 'Hg', 'Sr']
|
# generated using pymatgen
data_BaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83723860
_cell_length_b 5.83723860
_cell_length_c 5.83723860
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHg2
_chemical_formula_sum 'Ba1 Sr1 Hg2'
_cell_volume 140.63950850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 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_BaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25510199
_cell_length_b 8.25510199
_cell_length_c 8.25510199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHg2
_chemical_formula_sum 'Ba4 Sr4 Hg8'
_cell_volume 562.55803297
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr7 1 0.50000000 0.50000000 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
|
203 | 9,170 |
mp-1221656
| -0.468009 | 0 |
MnAl2Ni
| 0 |
['Al', 'Mn', 'Ni']
|
# generated using pymatgen
data_MnAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80449500
_cell_length_b 2.80449500
_cell_length_c 6.40694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Ni
_chemical_formula_sum 'Mn1 Al2 Ni1'
_cell_volume 50.39185387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.73593800 1
Al Al2 1 0.00000000 0.00000000 0.26406200 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
| 123 | 123 |
# generated using pymatgen
data_MnAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80449500
_cell_length_b 2.80449500
_cell_length_c 6.40694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Ni
_chemical_formula_sum 'Mn1 Al2 Ni1'
_cell_volume 50.39185387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.73593800 1.0
Al Al2 1 0.00000000 0.00000000 0.26406200 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
|
204 | 41,366 |
mp-632286
| 0.058885 | 0 |
Sb
| 0.058885 |
['Sb']
|
# generated using pymatgen
data_Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 3.16464100
_cell_length_c 4.40773884
_cell_angle_alpha 88.34043171
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb
_chemical_formula_sum Sb2
_cell_volume 60.56536267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.75000000 0.04335200 0.76353500 1
Sb Sb1 1 0.25000000 0.95664800 0.23646500 1
| 11 | 11 |
# generated using pymatgen
data_Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16464100
_cell_length_b 4.34376400
_cell_length_c 4.40773884
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.65956829
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb
_chemical_formula_sum Sb2
_cell_volume 60.56536260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.04335200 0.25000000 0.23646500 1.0
Sb Sb1 1 0.95664800 0.75000000 0.76353500 1.0
|
205 | 25,186 |
mp-1216765
| -0.135247 | 0 |
V2Co9W
| 0.007859 |
['Co', 'V', 'W']
|
# generated using pymatgen
data_V2Co9W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73741210
_cell_length_b 6.73741210
_cell_length_c 6.73741222
_cell_angle_alpha 43.69409715
_cell_angle_beta 43.69409715
_cell_angle_gamma 43.69409535
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Co9W
_chemical_formula_sum 'V2 Co9 W1'
_cell_volume 132.47503700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78191100 0.78191100 0.78191100 1
V V1 1 0.99973100 0.99973100 0.99973100 1
Co Co2 1 0.28159100 0.76598400 0.28159100 1
Co Co3 1 0.76598400 0.28159100 0.28159100 1
Co Co4 1 0.28159100 0.28159100 0.76598400 1
Co Co5 1 0.71840500 0.23082700 0.71840500 1
Co Co6 1 0.23082700 0.71840500 0.71840500 1
Co Co7 1 0.71840500 0.71840500 0.23082700 1
Co Co8 1 0.99728500 0.50247300 0.50247300 1
Co Co9 1 0.50247300 0.50247300 0.99728500 1
Co Co10 1 0.50247300 0.99728500 0.50247300 1
W W11 1 0.21932500 0.21932500 0.21932500 1
| 160 | 160 |
# generated using pymatgen
data_V2Co9W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01438812
_cell_length_b 5.01438812
_cell_length_c 18.25108860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Co9W
_chemical_formula_sum 'V6 Co27 W3'
_cell_volume 397.42510480
_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
V V0 1 0.00000000 0.00000000 0.21808900 1.0
V V1 1 0.00000000 0.00000000 0.00026900 1.0
V V2 1 0.66666667 0.33333333 0.55142233 1.0
V V3 1 0.66666667 0.33333333 0.33360233 1.0
V V4 1 0.33333333 0.66666667 0.88475567 1.0
V V5 1 0.33333333 0.66666667 0.66693567 1.0
Co Co6 1 0.49479767 0.50520233 0.22361133 1.0
Co Co7 1 0.49479767 0.98959533 0.22361133 1.0
Co Co8 1 0.01040467 0.50520233 0.22361133 1.0
Co Co9 1 0.17080733 0.82919267 0.11078767 1.0
Co Co10 1 0.17080733 0.34161467 0.11078767 1.0
Co Co11 1 0.65838533 0.82919267 0.11078767 1.0
Co Co12 1 0.16493733 0.32987467 0.33258967 1.0
Co Co13 1 0.67012533 0.83506267 0.33258967 1.0
Co Co14 1 0.16493733 0.83506267 0.33258967 1.0
Co Co15 1 0.16146433 0.83853567 0.55694467 1.0
Co Co16 1 0.16146433 0.32292867 0.55694467 1.0
Co Co17 1 0.67707133 0.83853567 0.55694467 1.0
Co Co18 1 0.83747400 0.16252600 0.44412100 1.0
Co Co19 1 0.83747400 0.67494800 0.44412100 1.0
Co Co20 1 0.32505200 0.16252600 0.44412100 1.0
Co Co21 1 0.83160400 0.66320800 0.66592300 1.0
Co Co22 1 0.33679200 0.16839600 0.66592300 1.0
Co Co23 1 0.83160400 0.16839600 0.66592300 1.0
Co Co24 1 0.82813100 0.17186900 0.89027800 1.0
Co Co25 1 0.82813100 0.65626200 0.89027800 1.0
Co Co26 1 0.34373800 0.17186900 0.89027800 1.0
Co Co27 1 0.50414067 0.49585933 0.77745433 1.0
Co Co28 1 0.50414067 0.00828133 0.77745433 1.0
Co Co29 1 0.99171867 0.49585933 0.77745433 1.0
Co Co30 1 0.49827067 0.99654133 0.99925633 1.0
Co Co31 1 0.00345867 0.50172933 0.99925633 1.0
Co Co32 1 0.49827067 0.50172933 0.99925633 1.0
W W33 1 0.66666667 0.33333333 0.11400833 1.0
W W34 1 0.33333333 0.66666667 0.44734167 1.0
W W35 1 0.00000000 0.00000000 0.78067500 1.0
|
206 | 9,605 |
mp-1185750
| -0.234271 | 0 |
Mg2AgHg
| 0 |
['Ag', 'Hg', 'Mg']
|
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg2 Ag1 Hg1'
_cell_volume 79.08003482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81358400
_cell_length_b 6.81358400
_cell_length_c 6.81358400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg8 Ag4 Hg4'
_cell_volume 316.32013918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 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
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
207 | 38,215 |
mp-1222453
| -3.135026 | 0.0002 |
LiLa4CuO8
| 0.046671 |
['Cu', 'La', 'Li', 'O']
|
# generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03221085
_cell_length_b 7.03221085
_cell_length_c 7.56149593
_cell_angle_alpha 74.43248294
_cell_angle_beta 74.43248294
_cell_angle_gamma 31.48770029
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li1 La4 Cu1 O8'
_cell_volume 187.56382342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.36150700 0.36150700 0.30979700 1
La La2 1 0.36429000 0.36429000 0.82681500 1
La La3 1 0.63849300 0.63849300 0.69020300 1
La La4 1 0.63571000 0.63571000 0.17318500 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.99893300 0.99893300 0.25932400 1
O O7 1 0.00106700 0.00106700 0.74067600 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.18063300 0.18063300 0.40845300 1
O O11 1 0.18162700 0.18162700 0.91010200 1
O O12 1 0.81936700 0.81936700 0.59154700 1
O O13 1 0.81837300 0.81837300 0.08989800 1
| 12 | 12 |
# generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53678600
_cell_length_b 3.81620000
_cell_length_c 7.56149593
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.19064895
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li2 La8 Cu2 O16'
_cell_volume 375.12764699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.86150700 0.50000000 0.69020300 1.0
La La3 1 0.86429000 0.50000000 0.17318500 1.0
La La4 1 0.63849300 0.00000000 0.30979700 1.0
La La5 1 0.63571000 0.00000000 0.82681500 1.0
La La6 1 0.36150700 0.00000000 0.69020300 1.0
La La7 1 0.36429000 0.00000000 0.17318500 1.0
La La8 1 0.13849300 0.50000000 0.30979700 1.0
La La9 1 0.13571000 0.50000000 0.82681500 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.99893300 0.00000000 0.74067600 1.0
O O13 1 0.50106700 0.50000000 0.25932400 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.68063300 0.50000000 0.59154700 1.0
O O17 1 0.68162700 0.50000000 0.08989800 1.0
O O18 1 0.81936700 0.00000000 0.40845300 1.0
O O19 1 0.81837300 0.00000000 0.91010200 1.0
O O20 1 0.49893300 0.50000000 0.74067600 1.0
O O21 1 0.00106700 0.00000000 0.25932400 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.50000000 0.00000000 0.50000000 1.0
O O24 1 0.18063300 0.00000000 0.59154700 1.0
O O25 1 0.18162700 0.00000000 0.08989800 1.0
O O26 1 0.31936700 0.50000000 0.40845300 1.0
O O27 1 0.31837300 0.50000000 0.91010200 1.0
|
208 | 45,023 |
mp-1095673
| -0.337199 | 0 |
CrCoSi
| 0.079815 |
['Co', 'Cr', 'Si']
|
# generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_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
Cr Cr0 1 0.25000000 0.02608400 0.32161600 1
Cr Cr1 1 0.25000000 0.52608400 0.17838400 1
Cr Cr2 1 0.75000000 0.97391600 0.67838400 1
Cr Cr3 1 0.75000000 0.47391600 0.82161600 1
Co Co4 1 0.25000000 0.14553800 0.94225200 1
Co Co5 1 0.25000000 0.64553800 0.55774800 1
Co Co6 1 0.75000000 0.85446200 0.05774800 1
Co Co7 1 0.75000000 0.35446200 0.44225200 1
Si Si8 1 0.25000000 0.26062700 0.62482400 1
Si Si9 1 0.25000000 0.76062700 0.87517600 1
Si Si10 1 0.75000000 0.73937300 0.37517600 1
Si Si11 1 0.75000000 0.23937300 0.12482400 1
| 62 | 62 |
# generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_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
Cr Cr0 1 0.25000000 0.02608400 0.67838400 1.0
Cr Cr1 1 0.25000000 0.52608400 0.82161600 1.0
Cr Cr2 1 0.75000000 0.97391600 0.32161600 1.0
Cr Cr3 1 0.75000000 0.47391600 0.17838400 1.0
Co Co4 1 0.25000000 0.14553800 0.05774800 1.0
Co Co5 1 0.25000000 0.64553800 0.44225200 1.0
Co Co6 1 0.75000000 0.85446200 0.94225200 1.0
Co Co7 1 0.75000000 0.35446200 0.55774800 1.0
Si Si8 1 0.25000000 0.26062700 0.37517600 1.0
Si Si9 1 0.25000000 0.76062700 0.12482400 1.0
Si Si10 1 0.75000000 0.73937300 0.62482400 1.0
Si Si11 1 0.75000000 0.23937300 0.87517600 1.0
|
209 | 37,229 |
mp-1221275
| -0.278449 | 0 |
Na2Zn3GeAs4
| 0.042602 |
['As', 'Ge', 'Na', 'Zn']
|
# generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na2 Zn3 Ge1 As4'
_cell_volume 223.39434934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50828800 0.50828800 0.49233300 1
Na Na1 1 0.00420200 0.00420200 0.99414600 1
Zn Zn2 1 0.80264200 0.80264200 0.51840900 1
Zn Zn3 1 0.67249600 0.67249600 0.97860600 1
Zn Zn4 1 0.18102300 0.18102300 0.49969300 1
Ge Ge5 1 0.31339000 0.31339000 0.03038400 1
As As6 1 0.62797200 0.62797200 0.69941000 1
As As7 1 0.14720200 0.14720200 0.19008400 1
As As8 1 0.37016300 0.37016300 0.30156800 1
As As9 1 0.86673700 0.86673700 0.79536700 1
| 8 | 8 |
# generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.66128600
_cell_length_b 4.13121600
_cell_length_c 7.17896092
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.28713504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na4 Zn6 Ge2 As8'
_cell_volume 446.78869884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00828800 0.50000000 0.50766700 1.0
Na Na1 1 0.00420200 0.00000000 0.00585400 1.0
Na Na2 1 0.50828800 0.00000000 0.50766700 1.0
Na Na3 1 0.50420200 0.50000000 0.00585400 1.0
Zn Zn4 1 0.30264200 0.50000000 0.48159100 1.0
Zn Zn5 1 0.17249600 0.50000000 0.02139400 1.0
Zn Zn6 1 0.18102300 0.00000000 0.50030700 1.0
Zn Zn7 1 0.80264200 0.00000000 0.48159100 1.0
Zn Zn8 1 0.67249600 0.00000000 0.02139400 1.0
Zn Zn9 1 0.68102300 0.50000000 0.50030700 1.0
Ge Ge10 1 0.31339000 0.00000000 0.96961600 1.0
Ge Ge11 1 0.81339000 0.50000000 0.96961600 1.0
As As12 1 0.12797200 0.50000000 0.30059000 1.0
As As13 1 0.14720200 0.00000000 0.80991600 1.0
As As14 1 0.37016300 0.00000000 0.69843200 1.0
As As15 1 0.36673700 0.50000000 0.20463300 1.0
As As16 1 0.62797200 0.00000000 0.30059000 1.0
As As17 1 0.64720200 0.50000000 0.80991600 1.0
As As18 1 0.87016300 0.50000000 0.69843200 1.0
As As19 1 0.86673700 0.00000000 0.20463300 1.0
|
210 | 44,063 |
mp-1103567
| -0.652526 | 0 |
Zr4NiP
| 0.074203 |
['Ni', 'P', 'Zr']
|
# generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.16146000 0.66160700 0.50000000 1
Zr Zr1 1 0.83854000 0.33839300 0.50000000 1
Zr Zr2 1 0.66160700 0.83854000 0.50000000 1
Zr Zr3 1 0.33839300 0.16146000 0.50000000 1
Zr Zr4 1 0.16146000 0.33839300 0.00000000 1
Zr Zr5 1 0.83854000 0.66160700 0.00000000 1
Zr Zr6 1 0.66160700 0.16146000 0.00000000 1
Zr Zr7 1 0.33839300 0.83854000 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
| 124 | 124 |
# generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66160700 0.16146000 0.50000000 1.0
Zr Zr1 1 0.33839300 0.83854000 0.50000000 1.0
Zr Zr2 1 0.83854000 0.66160700 0.50000000 1.0
Zr Zr3 1 0.16146000 0.33839300 0.50000000 1.0
Zr Zr4 1 0.33839300 0.16146000 0.00000000 1.0
Zr Zr5 1 0.66160700 0.83854000 0.00000000 1.0
Zr Zr6 1 0.16146000 0.66160700 0.00000000 1.0
Zr Zr7 1 0.83854000 0.33839300 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1.0
P P10 1 0.50000000 0.50000000 0.25000000 1.0
P P11 1 0.50000000 0.50000000 0.75000000 1.0
|
211 | 24,755 |
mp-1227325
| -2.685521 | 1.9918 |
BaSrMgTeO6
| 0.007189 |
['Ba', 'Mg', 'O', 'Sr', 'Te']
|
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba1 Sr1 Mg1 Te1 O6'
_cell_volume 134.28802140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74015500 0.74015500 0.25984500 1
O O5 1 0.25984500 0.74015500 0.25984500 1
O O6 1 0.74015500 0.25984500 0.25984500 1
O O7 1 0.25984500 0.25984500 0.74015500 1
O O8 1 0.74015500 0.25984500 0.74015500 1
O O9 1 0.25984500 0.74015500 0.74015500 1
| 216 | 216 |
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12891200
_cell_length_b 8.12891200
_cell_length_c 8.12891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba4 Sr4 Mg4 Te4 O24'
_cell_volume 537.15208591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
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
Te Te12 1 0.00000000 0.00000000 0.50000000 1.0
Te Te13 1 0.00000000 0.50000000 0.00000000 1.0
Te Te14 1 0.50000000 0.00000000 0.00000000 1.0
Te Te15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.74015500 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.24015500 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.25984500 1.0
O O19 1 0.75984500 0.00000000 0.50000000 1.0
O O20 1 0.00000000 0.75984500 0.50000000 1.0
O O21 1 0.00000000 0.00000000 0.74015500 1.0
O O22 1 0.74015500 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.74015500 0.00000000 1.0
O O24 1 0.00000000 0.50000000 0.75984500 1.0
O O25 1 0.75984500 0.50000000 0.00000000 1.0
O O26 1 0.00000000 0.25984500 0.00000000 1.0
O O27 1 0.00000000 0.50000000 0.24015500 1.0
O O28 1 0.24015500 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.24015500 0.00000000 1.0
O O30 1 0.50000000 0.00000000 0.75984500 1.0
O O31 1 0.25984500 0.00000000 0.00000000 1.0
O O32 1 0.50000000 0.75984500 0.00000000 1.0
O O33 1 0.50000000 0.00000000 0.24015500 1.0
O O34 1 0.24015500 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.74015500 0.50000000 1.0
O O36 1 0.50000000 0.50000000 0.25984500 1.0
O O37 1 0.25984500 0.50000000 0.50000000 1.0
O O38 1 0.50000000 0.25984500 0.50000000 1.0
O O39 1 0.50000000 0.50000000 0.74015500 1.0
|
212 | 4,403 |
mp-6732
| -2.94292 | 0 |
La2MgIrO6
| 0 |
['Ir', 'La', 'Mg', 'O']
|
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71753800
_cell_length_b 5.59841100
_cell_length_c 9.72872952
_cell_angle_alpha 54.94272960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La4 Mg2 Ir2 O12'
_cell_volume 254.91195397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54856200 0.73826300 0.75078200 1
La La1 1 0.04856200 0.26173700 0.74921800 1
La La2 1 0.95143800 0.73826300 0.25078200 1
La La3 1 0.45143800 0.26173700 0.24921800 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1
Ir Ir6 1 0.50000000 0.00000000 0.00000000 1
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.52292200 0.83910000 0.24810400 1
O O9 1 0.02292200 0.16090000 0.25189600 1
O O10 1 0.47707800 0.16090000 0.75189600 1
O O11 1 0.97707800 0.83910000 0.74810400 1
O O12 1 0.79426300 0.66120800 0.54701900 1
O O13 1 0.29426300 0.33879200 0.95298100 1
O O14 1 0.20573700 0.33879200 0.45298100 1
O O15 1 0.70573700 0.66120800 0.04701900 1
O O16 1 0.21099500 0.75070700 0.04718200 1
O O17 1 0.71099500 0.24929300 0.45281800 1
O O18 1 0.78900500 0.24929300 0.95281800 1
O O19 1 0.28900500 0.75070700 0.54718200 1
| 14 | 14 |
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59841100
_cell_length_b 5.71753800
_cell_length_c 9.72872952
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05727040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La4 Mg2 Ir2 O12'
_cell_volume 254.91195385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26173700 0.45143800 0.75078200 1.0
La La1 1 0.73826300 0.95143800 0.74921800 1.0
La La2 1 0.26173700 0.04856200 0.25078200 1.0
La La3 1 0.73826300 0.54856200 0.24921800 1.0
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir6 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.16090000 0.47707800 0.24810400 1.0
O O9 1 0.83910000 0.97707800 0.25189600 1.0
O O10 1 0.83910000 0.52292200 0.75189600 1.0
O O11 1 0.16090000 0.02292200 0.74810400 1.0
O O12 1 0.33879200 0.20573700 0.54701900 1.0
O O13 1 0.66120800 0.70573700 0.95298100 1.0
O O14 1 0.66120800 0.79426300 0.45298100 1.0
O O15 1 0.33879200 0.29426300 0.04701900 1.0
O O16 1 0.24929300 0.78900500 0.04718200 1.0
O O17 1 0.75070700 0.28900500 0.45281800 1.0
O O18 1 0.75070700 0.21099500 0.95281800 1.0
O O19 1 0.24929300 0.71099500 0.54718200 1.0
|
213 | 34,938 |
mp-768221
| -2.773301 | 3.1467 |
YBiO3
| 0.033022 |
['Bi', 'O', 'Y']
|
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y2 Bi2 O6'
_cell_volume 160.11286608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77654400 0.77654400 0.77654400 1
Y Y1 1 0.27654400 0.27654400 0.27654400 1
Bi Bi2 1 0.99023200 0.99023200 0.99023200 1
Bi Bi3 1 0.49023200 0.49023200 0.49023200 1
O O4 1 0.14786300 0.59067900 0.91627100 1
O O5 1 0.09067900 0.64786300 0.41627100 1
O O6 1 0.41627100 0.09067900 0.64786300 1
O O7 1 0.91627100 0.14786300 0.59067900 1
O O8 1 0.59067900 0.91627100 0.14786300 1
O O9 1 0.64786300 0.41627100 0.09067900 1
| 161 | 161 |
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02665835
_cell_length_b 6.02665835
_cell_length_c 15.27086697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y6 Bi6 O18'
_cell_volume 480.33858026
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.22345600 1.0
Y Y1 1 0.66666667 0.33333333 0.05678933 1.0
Y Y2 1 0.66666667 0.33333333 0.55678933 1.0
Y Y3 1 0.33333333 0.66666667 0.39012267 1.0
Y Y4 1 0.33333333 0.66666667 0.89012267 1.0
Y Y5 1 0.00000000 0.00000000 0.72345600 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00976800 1.0
Bi Bi7 1 0.33333333 0.66666667 0.17643467 1.0
Bi Bi8 1 0.66666667 0.33333333 0.34310133 1.0
Bi Bi9 1 0.00000000 0.00000000 0.50976800 1.0
Bi Bi10 1 0.33333333 0.66666667 0.67643467 1.0
Bi Bi11 1 0.66666667 0.33333333 0.84310133 1.0
O O12 1 0.29425867 0.03133333 0.11506233 1.0
O O13 1 0.07040800 0.69800000 0.28172900 1.0
O O14 1 0.62759200 0.92959200 0.28172900 1.0
O O15 1 0.73707467 0.70574133 0.11506233 1.0
O O16 1 0.96866667 0.26292533 0.11506233 1.0
O O17 1 0.30200000 0.37240800 0.28172900 1.0
O O18 1 0.96092533 0.36466667 0.44839567 1.0
O O19 1 0.73707467 0.03133333 0.61506233 1.0
O O20 1 0.29425867 0.26292533 0.61506233 1.0
O O21 1 0.40374133 0.03907467 0.44839567 1.0
O O22 1 0.63533333 0.59625867 0.44839567 1.0
O O23 1 0.96866667 0.70574133 0.61506233 1.0
O O24 1 0.62759200 0.69800000 0.78172900 1.0
O O25 1 0.40374133 0.36466667 0.94839567 1.0
O O26 1 0.96092533 0.59625867 0.94839567 1.0
O O27 1 0.07040800 0.37240800 0.78172900 1.0
O O28 1 0.30200000 0.92959200 0.78172900 1.0
O O29 1 0.63533333 0.03907467 0.94839567 1.0
|
214 | 37,824 |
mp-21419
| 0.018563 | 0 |
CeMg2
| 0.043637 |
['Ce', 'Mg']
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09889781
_cell_length_b 6.09889781
_cell_length_c 6.09889781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 160.41281948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.62500000 1
Mg Mg3 1 0.12500000 0.62500000 0.62500000 1
Mg Mg4 1 0.62500000 0.12500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
| 227 | 227 |
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62514400
_cell_length_b 8.62514400
_cell_length_c 8.62514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce8 Mg16'
_cell_volume 641.65127756
_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
Ce Ce0 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce5 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce6 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg9 1 0.37500000 0.62500000 0.87500000 1.0
Mg Mg10 1 0.37500000 0.37500000 0.12500000 1.0
Mg Mg11 1 0.12500000 0.87500000 0.87500000 1.0
Mg Mg12 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg13 1 0.37500000 0.12500000 0.37500000 1.0
Mg Mg14 1 0.37500000 0.87500000 0.62500000 1.0
Mg Mg15 1 0.12500000 0.37500000 0.37500000 1.0
Mg Mg16 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg17 1 0.87500000 0.62500000 0.37500000 1.0
Mg Mg18 1 0.87500000 0.37500000 0.62500000 1.0
Mg Mg19 1 0.62500000 0.87500000 0.37500000 1.0
Mg Mg20 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg21 1 0.87500000 0.12500000 0.87500000 1.0
Mg Mg22 1 0.87500000 0.87500000 0.12500000 1.0
Mg Mg23 1 0.62500000 0.37500000 0.87500000 1.0
|
215 | 30,572 |
mp-11258
| -0.85406 | 0 |
TbAu
| 0.020839 |
['Au', 'Tb']
|
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
216 | 44,458 |
mp-850956
| -2.06195 | 0.0755 |
Li2Mn3Cr3O12
| 0.074943 |
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.33177700 0.00000000 0.50000000 1
Mn Mn3 1 0.66822300 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1
Cr Cr6 1 0.82889100 0.50000000 0.50000000 1
Cr Cr7 1 0.17110900 0.50000000 0.50000000 1
O O8 1 0.50000000 0.78094700 0.70257000 1
O O9 1 0.83685700 0.76890700 0.70252400 1
O O10 1 0.16314300 0.76890700 0.70252400 1
O O11 1 0.33515600 0.25307100 0.70293500 1
O O12 1 0.66484400 0.25307100 0.70293500 1
O O13 1 0.00000000 0.27124700 0.69260100 1
O O14 1 0.33515600 0.74692900 0.29706500 1
O O15 1 0.66484400 0.74692900 0.29706500 1
O O16 1 0.00000000 0.72875300 0.30739900 1
O O17 1 0.50000000 0.21905300 0.29743000 1
O O18 1 0.83685700 0.23109300 0.29747600 1
O O19 1 0.16314300 0.23109300 0.29747600 1
| 10 | 10 |
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11705400
_cell_length_b 8.80314500
_cell_length_c 5.25815481
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.09862352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.66822300 0.50000000 1.0
Mn Mn3 1 0.00000000 0.33177700 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.17110900 0.50000000 1.0
Cr Cr7 1 0.50000000 0.82889100 0.50000000 1.0
O O8 1 0.21905300 0.50000000 0.70257000 1.0
O O9 1 0.23109300 0.16314300 0.70252400 1.0
O O10 1 0.23109300 0.83685700 0.70252400 1.0
O O11 1 0.74692900 0.66484400 0.70293500 1.0
O O12 1 0.74692900 0.33515600 0.70293500 1.0
O O13 1 0.72875300 0.00000000 0.69260100 1.0
O O14 1 0.25307100 0.66484400 0.29706500 1.0
O O15 1 0.25307100 0.33515600 0.29706500 1.0
O O16 1 0.27124700 0.00000000 0.30739900 1.0
O O17 1 0.78094700 0.50000000 0.29743000 1.0
O O18 1 0.76890700 0.16314300 0.29747600 1.0
O O19 1 0.76890700 0.83685700 0.29747600 1.0
|
217 | 43,961 |
mp-849731
| -2.740893 | 1.3877 |
LiTiV2O6
| 0.072045 |
['Li', 'O', 'Ti', 'V']
|
# generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02463457
_cell_length_b 12.54719310
_cell_length_c 6.02511660
_cell_angle_alpha 102.82076524
_cell_angle_beta 89.97221962
_cell_angle_gamma 90.01686328
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95655124
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49810400 0.16709100 0.83421500 1
Li Li1 1 0.99810600 0.66707100 0.83411100 1
Ti Ti2 1 0.00032400 0.34945100 0.63122700 1
Ti Ti3 1 0.50028100 0.84955200 0.63130500 1
V V4 1 0.00054500 0.98691800 0.02638100 1
V V5 1 0.49987000 0.16242500 0.33808700 1
V V6 1 0.50052300 0.48686300 0.02638100 1
V V7 1 0.99985600 0.66266400 0.33790700 1
O O8 1 0.00076900 0.49676000 0.79595700 1
O O9 1 0.50078200 0.99677400 0.79594100 1
O O10 1 0.50029400 0.33384100 0.43381400 1
O O11 1 0.00043800 0.83394200 0.43385400 1
O O12 1 0.99993000 0.14663200 0.09749000 1
O O13 1 0.49993200 0.64666600 0.09749300 1
O O14 1 0.50017200 0.34060300 0.87362300 1
O O15 1 0.00011000 0.84060400 0.87369700 1
O O16 1 0.99975400 0.18457900 0.57358800 1
O O17 1 0.49980400 0.68456300 0.57335900 1
O O18 1 0.50019400 0.99758200 0.23379800 1
O O19 1 0.00020900 0.49755400 0.23373100 1
| 8 | 8 |
# generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54719310
_cell_length_b 3.02463457
_cell_length_c 6.02511660
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.82076524
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95658153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66518600 0.00000000 0.83416300 1.0
Li Li1 1 0.16518600 0.50000000 0.83416300 1.0
Ti Ti2 1 0.84760650 0.50000000 0.63126600 1.0
Ti Ti3 1 0.34760650 0.00000000 0.63126600 1.0
V V4 1 0.98499550 0.00000000 0.02638100 1.0
V V5 1 0.66064950 0.00000000 0.33799700 1.0
V V6 1 0.48499550 0.50000000 0.02638100 1.0
V V7 1 0.16064950 0.50000000 0.33799700 1.0
O O8 1 0.99487200 0.50000000 0.79594900 1.0
O O9 1 0.83199650 0.00000000 0.43383400 1.0
O O10 1 0.64475400 0.50000000 0.09749150 1.0
O O11 1 0.83870850 0.00000000 0.87366000 1.0
O O12 1 0.68267600 0.50000000 0.57347350 1.0
O O13 1 0.99567300 0.50000000 0.23376450 1.0
O O14 1 0.49487200 0.00000000 0.79594900 1.0
O O15 1 0.33199650 0.50000000 0.43383400 1.0
O O16 1 0.14475400 0.00000000 0.09749150 1.0
O O17 1 0.33870850 0.50000000 0.87366000 1.0
O O18 1 0.18267600 0.00000000 0.57347350 1.0
O O19 1 0.49567300 0.00000000 0.23376450 1.0
|
218 | 18,848 |
mp-559847
| -0.548182 | 1.2689 |
Ag5P(S2Cl)2
| 0 |
['Ag', 'P', 'S', 'Cl']
|
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag5 P1 S4 Cl2'
_cell_volume 266.60803775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.32011200 0.93816600 0.78127500 1
Ag Ag1 1 0.59532000 0.59532000 0.50000000 1
Ag Ag2 1 0.32011200 0.93816600 0.21872600 1
Ag Ag3 1 0.93816600 0.32011200 0.21872600 1
Ag Ag4 1 0.93816600 0.32011200 0.78127400 1
P P5 1 0.53888300 0.53888300 0.00000000 1
S S6 1 0.34997800 0.34997800 0.77218900 1
S S7 1 0.34997800 0.34997800 0.22781100 1
S S8 1 0.88526600 0.58930500 0.00000000 1
S S9 1 0.58930500 0.88526600 0.00000000 1
Cl Cl10 1 0.71200600 0.05651900 0.50000000 1
Cl Cl11 1 0.05651900 0.71200600 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33350800
_cell_length_b 11.24397801
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag10 P2 S8 Cl4'
_cell_volume 533.21607615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.37086100 0.30902700 0.78127500 1.0
Ag Ag1 1 0.40468000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.37086100 0.30902700 0.21872500 1.0
Ag Ag3 1 0.87086100 0.19097300 0.21872500 1.0
Ag Ag4 1 0.87086100 0.19097300 0.78127500 1.0
Ag Ag5 1 0.87086100 0.80902700 0.78127500 1.0
Ag Ag6 1 0.90468000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.87086100 0.80902700 0.21872500 1.0
Ag Ag8 1 0.37086100 0.69097300 0.21872500 1.0
Ag Ag9 1 0.37086100 0.69097300 0.78127500 1.0
P P10 1 0.46111700 0.00000000 0.00000000 1.0
P P11 1 0.96111700 0.50000000 0.00000000 1.0
S S12 1 0.65002200 0.00000000 0.77218900 1.0
S S13 1 0.65002200 0.00000000 0.22781100 1.0
S S14 1 0.76271450 0.35201950 0.00000000 1.0
S S15 1 0.26271450 0.14798050 0.00000000 1.0
S S16 1 0.15002200 0.50000000 0.77218900 1.0
S S17 1 0.15002200 0.50000000 0.22781100 1.0
S S18 1 0.26271450 0.85201950 0.00000000 1.0
S S19 1 0.76271450 0.64798050 0.00000000 1.0
Cl Cl20 1 0.11573750 0.17225650 0.50000000 1.0
Cl Cl21 1 0.61573750 0.32774350 0.50000000 1.0
Cl Cl22 1 0.61573750 0.67225650 0.50000000 1.0
Cl Cl23 1 0.11573750 0.82774350 0.50000000 1.0
|
219 | 34,063 |
mp-1106203
| -0.640792 | 0.2712 |
Ce(Tl3Te2)3
| 0.031282 |
['Ce', 'Te', 'Tl']
|
# generated using pymatgen
data_Ce(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07549600
_cell_length_b 9.07549600
_cell_length_c 9.37207720
_cell_angle_alpha 118.95859564
_cell_angle_beta 118.95858866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Tl3Te2)3
_chemical_formula_sum 'Ce1 Tl9 Te6'
_cell_volume 562.57824607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.79604000 0.31459200 0.31432100 1
Tl Tl3 1 0.51828100 0.99972900 0.31432100 1
Tl Tl4 1 0.99972900 0.79604000 0.31432100 1
Tl Tl5 1 0.31459200 0.51828100 0.31432100 1
Tl Tl6 1 0.20396000 0.68540800 0.68567900 1
Tl Tl7 1 0.48171900 0.00027100 0.68567900 1
Tl Tl8 1 0.00027100 0.20396000 0.68567900 1
Tl Tl9 1 0.68540800 0.48171900 0.68567900 1
Te Te10 1 0.23735800 0.23735800 0.47471500 1
Te Te11 1 0.76264200 0.76264200 0.52528500 1
Te Te12 1 0.84850900 0.32502500 0.00000000 1
Te Te13 1 0.15149100 0.67497500 0.00000000 1
Te Te14 1 0.67497500 0.84850900 0.00000000 1
Te Te15 1 0.32502500 0.15149100 0.00000000 1
| 87 | 87 |
# generated using pymatgen
data_Ce(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07549600
_cell_length_b 9.07549600
_cell_length_c 13.66067600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Tl3Te2)3
_chemical_formula_sum 'Ce2 Tl18 Te12'
_cell_volume 1125.15649231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.63887950 0.15743150 0.15716050 1.0
Tl Tl4 1 0.36112050 0.84256850 0.15716050 1.0
Tl Tl5 1 0.84256850 0.63887950 0.15716050 1.0
Tl Tl6 1 0.15743150 0.36112050 0.15716050 1.0
Tl Tl7 1 0.86112050 0.34256850 0.34283950 1.0
Tl Tl8 1 0.13887950 0.65743150 0.34283950 1.0
Tl Tl9 1 0.65743150 0.86112050 0.34283950 1.0
Tl Tl10 1 0.34256850 0.13887950 0.34283950 1.0
Tl Tl11 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl12 1 0.13887950 0.65743150 0.65716050 1.0
Tl Tl13 1 0.86112050 0.34256850 0.65716050 1.0
Tl Tl14 1 0.34256850 0.13887950 0.65716050 1.0
Tl Tl15 1 0.65743150 0.86112050 0.65716050 1.0
Tl Tl16 1 0.36112050 0.84256850 0.84283950 1.0
Tl Tl17 1 0.63887950 0.15743150 0.84283950 1.0
Tl Tl18 1 0.15743150 0.36112050 0.84283950 1.0
Tl Tl19 1 0.84256850 0.63887950 0.84283950 1.0
Te Te20 1 0.00000000 0.00000000 0.23735750 1.0
Te Te21 1 0.50000000 0.50000000 0.26264250 1.0
Te Te22 1 0.84850900 0.32502500 0.00000000 1.0
Te Te23 1 0.15149100 0.67497500 0.00000000 1.0
Te Te24 1 0.67497500 0.84850900 0.00000000 1.0
Te Te25 1 0.32502500 0.15149100 0.00000000 1.0
Te Te26 1 0.50000000 0.50000000 0.73735750 1.0
Te Te27 1 0.00000000 0.00000000 0.76264250 1.0
Te Te28 1 0.34850900 0.82502500 0.50000000 1.0
Te Te29 1 0.65149100 0.17497500 0.50000000 1.0
Te Te30 1 0.17497500 0.34850900 0.50000000 1.0
Te Te31 1 0.82502500 0.65149100 0.50000000 1.0
|
220 | 22,923 |
mp-754382
| 0.003787 | 16.5964 |
He
| 0.003787 |
['He']
|
# generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71543415
_cell_length_b 2.71543415
_cell_length_c 2.47123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He1
_cell_volume 15.78058276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.00000000 0.00000000 0.00000000 1
| 191 | 191 |
# generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71543415
_cell_length_b 2.71543415
_cell_length_c 2.47123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He1
_cell_volume 15.78058334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.00000000 0.00000000 0.00000000 1.0
|
221 | 41,355 |
mp-560262
| -0.848908 | 0.1306 |
Zn(InS2)2
| 0.059375 |
['In', 'S', 'Zn']
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63013894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1
In In2 1 0.66666700 0.33333300 0.59735500 1
In In3 1 0.33333300 0.66666700 0.09735500 1
In In4 1 0.33333300 0.66666700 0.75556200 1
In In5 1 0.66666700 0.33333300 0.25556200 1
S S6 1 0.33333300 0.66666700 0.93172300 1
S S7 1 0.66666700 0.33333300 0.43172300 1
S S8 1 0.66666700 0.33333300 0.69435800 1
S S9 1 0.00000000 0.00000000 0.80514000 1
S S10 1 0.00000000 0.00000000 0.05447300 1
S S11 1 0.33333300 0.66666700 0.19435800 1
S S12 1 0.00000000 0.00000000 0.30514000 1
S S13 1 0.00000000 0.00000000 0.55447300 1
| 186 | 186 |
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63018172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1.0
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1.0
In In2 1 0.66666667 0.33333333 0.59735500 1.0
In In3 1 0.33333333 0.66666667 0.09735500 1.0
In In4 1 0.33333333 0.66666667 0.75556200 1.0
In In5 1 0.66666667 0.33333333 0.25556200 1.0
S S6 1 0.33333333 0.66666667 0.93172300 1.0
S S7 1 0.66666667 0.33333333 0.43172300 1.0
S S8 1 0.66666667 0.33333333 0.69435800 1.0
S S9 1 0.00000000 0.00000000 0.80514000 1.0
S S10 1 0.00000000 0.00000000 0.05447300 1.0
S S11 1 0.33333333 0.66666667 0.19435800 1.0
S S12 1 0.00000000 0.00000000 0.30514000 1.0
S S13 1 0.00000000 0.00000000 0.55447300 1.0
|
222 | 4,779 |
mp-21521
| -1.540856 | 1.6807 |
Cs2PbO3
| 0 |
['Cs', 'Pb', 'O']
|
# generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02035996
_cell_length_b 7.02035996
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50227445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs4 Pb2 O6'
_cell_volume 284.83509146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80785300 0.48264800 0.25404800 1
Cs Cs1 1 0.51735200 0.19214700 0.75404900 1
Cs Cs2 1 0.19214700 0.51735200 0.75404900 1
Cs Cs3 1 0.48264800 0.80785300 0.25404900 1
Pb Pb4 1 0.91216000 0.91216000 0.73480300 1
Pb Pb5 1 0.08784000 0.08784000 0.23480300 1
O O6 1 0.65185600 0.65185600 0.69037900 1
O O7 1 0.34814400 0.34814400 0.19037900 1
O O8 1 0.10906800 0.86135700 0.99186100 1
O O9 1 0.89093200 0.13864300 0.49186100 1
O O10 1 0.86135700 0.10906800 0.99186100 1
O O11 1 0.13864300 0.89093200 0.49186100 1
| 36 | 36 |
# generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90195600
_cell_length_b 11.60607200
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs8 Pb4 O12'
_cell_volume 569.67018286
_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 0.64525050 0.16260250 0.25404800 1.0
Cs Cs1 1 0.35474950 0.16260250 0.75404800 1.0
Cs Cs2 1 0.35474950 0.83739750 0.75404800 1.0
Cs Cs3 1 0.64525050 0.83739750 0.25404800 1.0
Cs Cs4 1 0.14525050 0.66260250 0.25404800 1.0
Cs Cs5 1 0.85474950 0.66260250 0.75404800 1.0
Cs Cs6 1 0.85474950 0.33739750 0.75404800 1.0
Cs Cs7 1 0.14525050 0.33739750 0.25404800 1.0
Pb Pb8 1 0.91216000 0.00000000 0.73480300 1.0
Pb Pb9 1 0.08784000 0.00000000 0.23480300 1.0
Pb Pb10 1 0.41216000 0.50000000 0.73480300 1.0
Pb Pb11 1 0.58784000 0.50000000 0.23480300 1.0
O O12 1 0.65185600 0.00000000 0.69037900 1.0
O O13 1 0.34814400 0.00000000 0.19037900 1.0
O O14 1 0.48521250 0.62385550 0.99186100 1.0
O O15 1 0.51478750 0.37614450 0.49186100 1.0
O O16 1 0.48521250 0.37614450 0.99186100 1.0
O O17 1 0.51478750 0.62385550 0.49186100 1.0
O O18 1 0.15185600 0.50000000 0.69037900 1.0
O O19 1 0.84814400 0.50000000 0.19037900 1.0
O O20 1 0.98521250 0.12385550 0.99186100 1.0
O O21 1 0.01478750 0.87614450 0.49186100 1.0
O O22 1 0.98521250 0.87614450 0.99186100 1.0
O O23 1 0.01478750 0.12385550 0.49186100 1.0
|
223 | 44,501 |
mp-1018020
| -0.363437 | 0 |
NiAgSe2
| 0.077254 |
['Ni', 'Ag', 'Se']
|
# generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23260319
_cell_length_b 7.23260319
_cell_length_c 7.23260333
_cell_angle_alpha 29.15958771
_cell_angle_beta 29.15958771
_cell_angle_gamma 29.15958416
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgSe2
_chemical_formula_sum 'Ni1 Ag1 Se2'
_cell_volume 79.46382986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99714100 0.99714100 0.99714100 1
Ag Ag1 1 0.14892800 0.14892800 0.14892800 1
Se Se2 1 0.27231900 0.27231900 0.27231900 1
Se Se3 1 0.72561200 0.72561200 0.72561200 1
| 160 | 160 |
# generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64129824
_cell_length_b 3.64129824
_cell_length_c 20.76096785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgSe2
_chemical_formula_sum 'Ni3 Ag3 Se6'
_cell_volume 238.39147955
_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
Ni Ni0 1 0.00000000 0.00000000 0.00285900 1.0
Ni Ni1 1 0.66666667 0.33333333 0.33619233 1.0
Ni Ni2 1 0.33333333 0.66666667 0.66952567 1.0
Ag Ag3 1 0.66666667 0.33333333 0.18440533 1.0
Ag Ag4 1 0.33333333 0.66666667 0.51773867 1.0
Ag Ag5 1 0.00000000 0.00000000 0.85107200 1.0
Se Se6 1 0.66666667 0.33333333 0.06101433 1.0
Se Se7 1 0.00000000 0.00000000 0.27438800 1.0
Se Se8 1 0.33333333 0.66666667 0.39434767 1.0
Se Se9 1 0.66666667 0.33333333 0.60772133 1.0
Se Se10 1 0.00000000 0.00000000 0.72768100 1.0
Se Se11 1 0.33333333 0.66666667 0.94105467 1.0
|
224 | 9,880 |
mp-570558
| -2.021577 | 0 |
Rb2NbCl6
| 0 |
['Rb', 'Nb', 'Cl']
|
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb2 Nb1 Cl6'
_cell_volume 274.06502752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.24077600 0.24077600 0.00000000 1
Cl Cl4 1 0.75922400 0.75922400 0.00000000 1
Cl Cl5 1 0.76528000 0.23472000 0.00000000 1
Cl Cl6 1 0.76528000 0.76528000 0.53056000 1
Cl Cl7 1 0.23472000 0.76528000 0.00000000 1
Cl Cl8 1 0.23472000 0.23472000 0.46944000 1
| 139 | 139 |
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36689200
_cell_length_b 7.36689200
_cell_length_c 10.09985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb4 Nb2 Cl12'
_cell_volume 548.13005540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.25000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.75922400 1.0
Cl Cl7 1 0.00000000 0.00000000 0.24077600 1.0
Cl Cl8 1 0.26528000 0.73472000 0.50000000 1.0
Cl Cl9 1 0.26528000 0.26528000 0.50000000 1.0
Cl Cl10 1 0.73472000 0.26528000 0.50000000 1.0
Cl Cl11 1 0.23472000 0.23472000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.50000000 0.25922400 1.0
Cl Cl13 1 0.50000000 0.50000000 0.74077600 1.0
Cl Cl14 1 0.76528000 0.23472000 0.00000000 1.0
Cl Cl15 1 0.76528000 0.76528000 0.00000000 1.0
Cl Cl16 1 0.23472000 0.76528000 0.00000000 1.0
Cl Cl17 1 0.73472000 0.73472000 0.50000000 1.0
|
225 | 43,730 |
mp-1227213
| -0.120881 | 0 |
Ce4UC10
| 0.072775 |
['C', 'Ce', 'U']
|
# generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 9.95741253
_cell_angle_alpha 108.23082958
_cell_angle_beta 100.79960723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4UC10
_chemical_formula_sum 'Ce4 U1 C10'
_cell_volume 215.55356422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59640100 0.59640100 0.19280200 1
Ce Ce1 1 0.19500100 0.19500100 0.39000200 1
Ce Ce2 1 0.80499900 0.80499900 0.60999800 1
Ce Ce3 1 0.40359900 0.40359900 0.80719800 1
U U4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.40583400 0.79819100 0.81166800 1
C C6 1 0.20063300 0.59637200 0.40126500 1
C C7 1 0.00000000 0.39111700 0.00000000 1
C C8 1 0.79936700 0.19510700 0.59873400 1
C C9 1 0.59416600 0.98652300 0.18833200 1
C C10 1 0.79936700 0.40362800 0.59873400 1
C C11 1 0.59416600 0.20180900 0.18833200 1
C C12 1 0.40583400 0.01347700 0.81166800 1
C C13 1 0.20063300 0.80489300 0.40126500 1
C C14 1 0.00000000 0.60888300 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 18.54345200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4UC10
_chemical_formula_sum 'Ce8 U2 C20'
_cell_volume 431.10712839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.09640100 1.0
Ce Ce1 1 0.00000000 0.00000000 0.19500100 1.0
Ce Ce2 1 0.50000000 0.50000000 0.30499900 1.0
Ce Ce3 1 0.00000000 0.00000000 0.40359900 1.0
Ce Ce4 1 0.00000000 0.00000000 0.59640100 1.0
Ce Ce5 1 0.50000000 0.50000000 0.69500100 1.0
Ce Ce6 1 0.00000000 0.00000000 0.80499900 1.0
Ce Ce7 1 0.50000000 0.50000000 0.90359900 1.0
U U8 1 0.00000000 0.00000000 0.00000000 1.0
U U9 1 0.50000000 0.50000000 0.50000000 1.0
C C10 1 0.00000000 0.39235700 0.40583400 1.0
C C11 1 0.00000000 0.39573950 0.20063250 1.0
C C12 1 0.00000000 0.39111700 0.00000000 1.0
C C13 1 0.50000000 0.89573950 0.29936750 1.0
C C14 1 0.50000000 0.89235700 0.09416600 1.0
C C15 1 0.50000000 0.10426050 0.29936750 1.0
C C16 1 0.50000000 0.10764300 0.09416600 1.0
C C17 1 0.00000000 0.60764300 0.40583400 1.0
C C18 1 0.00000000 0.60426050 0.20063250 1.0
C C19 1 0.00000000 0.60888300 0.00000000 1.0
C C20 1 0.50000000 0.89235700 0.90583400 1.0
C C21 1 0.50000000 0.89573950 0.70063250 1.0
C C22 1 0.50000000 0.89111700 0.50000000 1.0
C C23 1 0.00000000 0.39573950 0.79936750 1.0
C C24 1 0.00000000 0.39235700 0.59416600 1.0
C C25 1 0.00000000 0.60426050 0.79936750 1.0
C C26 1 0.00000000 0.60764300 0.59416600 1.0
C C27 1 0.50000000 0.10764300 0.90583400 1.0
C C28 1 0.50000000 0.10426050 0.70063250 1.0
C C29 1 0.50000000 0.10888300 0.50000000 1.0
|
226 | 25,998 |
mvc-16572
| -2.609684 | 1.1044 |
CaMoO3
| 0.009695 |
['Ca', 'Mo', 'O']
|
# generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoO3
_chemical_formula_sum 'Ca4 Mo4 O12'
_cell_volume 251.89585819
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00990000 0.04819300 0.75174400 1
Ca Ca1 1 0.51381700 0.44420700 0.24938700 1
Ca Ca2 1 0.48618300 0.55579300 0.75061300 1
Ca Ca3 1 0.99010000 0.95180700 0.24825600 1
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1
Mo Mo5 1 0.00000000 0.50000000 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.28847300 0.30973500 0.54775300 1
O O9 1 0.81007400 0.20899400 0.44318600 1
O O10 1 0.19339200 0.79377900 0.94759800 1
O O11 1 0.69847800 0.69989900 0.05612600 1
O O12 1 0.71152700 0.69026500 0.45224700 1
O O13 1 0.18992600 0.79100600 0.55681400 1
O O14 1 0.80660800 0.20622100 0.05240200 1
O O15 1 0.30152200 0.30010100 0.94387400 1
O O16 1 0.89804600 0.45826100 0.74471300 1
O O17 1 0.39842200 0.03986800 0.24296400 1
O O18 1 0.60157800 0.96013200 0.75703600 1
O O19 1 0.10195400 0.54173900 0.25528700 1
| 2 | 2 |
# generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoO3
_chemical_formula_sum 'Ca4 Mo4 O12'
_cell_volume 251.89585841
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00990000 0.04819300 0.75174400 1.0
Ca Ca1 1 0.51381700 0.44420700 0.24938700 1.0
Ca Ca2 1 0.48618300 0.55579300 0.75061300 1.0
Ca Ca3 1 0.99010000 0.95180700 0.24825600 1.0
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.28847300 0.30973500 0.54775300 1.0
O O9 1 0.81007400 0.20899400 0.44318600 1.0
O O10 1 0.19339200 0.79377900 0.94759800 1.0
O O11 1 0.69847800 0.69989900 0.05612600 1.0
O O12 1 0.71152700 0.69026500 0.45224700 1.0
O O13 1 0.18992600 0.79100600 0.55681400 1.0
O O14 1 0.80660800 0.20622100 0.05240200 1.0
O O15 1 0.30152200 0.30010100 0.94387400 1.0
O O16 1 0.89804600 0.45826100 0.74471300 1.0
O O17 1 0.39842200 0.03986800 0.24296400 1.0
O O18 1 0.60157800 0.96013200 0.75703600 1.0
O O19 1 0.10195400 0.54173900 0.25528700 1.0
|
227 | 3,937 |
mp-864657
| -1.645124 | 2.2173 |
HoI3
| 0 |
['Ho', 'I']
|
# generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoI3
_chemical_formula_sum 'Ho2 I6'
_cell_volume 476.21246744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.21987800 0.43975600 0.25000000 1
I I3 1 0.56024400 0.78012200 0.25000000 1
I I4 1 0.21987800 0.78012200 0.25000000 1
I I5 1 0.78012200 0.56024400 0.75000000 1
I I6 1 0.43975600 0.21987800 0.75000000 1
I I7 1 0.78012200 0.21987800 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoI3
_chemical_formula_sum 'Ho2 I6'
_cell_volume 476.21245403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.25000000 1.0
I I2 1 0.21987800 0.43975600 0.25000000 1.0
I I3 1 0.56024400 0.78012200 0.25000000 1.0
I I4 1 0.21987800 0.78012200 0.25000000 1.0
I I5 1 0.78012200 0.56024400 0.75000000 1.0
I I6 1 0.43975600 0.21987800 0.75000000 1.0
I I7 1 0.78012200 0.21987800 0.75000000 1.0
|
228 | 11,453 |
mp-865730
| -0.350654 | 0 |
TiZnAu2
| 0 |
['Ti', 'Zn', 'Au']
|
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti1 Zn1 Au2'
_cell_volume 66.98953397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44697001
_cell_length_b 6.44697001
_cell_length_c 6.44697001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti4 Zn4 Au8'
_cell_volume 267.95813676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
229 | 29,082 |
mp-1177618
| -2.306694 | 1.7173 |
Li3MnCr3O8
| 0.017146 |
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li3MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32100753
_cell_length_b 10.32099945
_cell_length_c 14.60925249
_cell_angle_alpha 19.32594088
_cell_angle_beta 19.32589881
_cell_angle_gamma 33.30940721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCr3O8
_chemical_formula_sum 'Li3 Mn1 Cr3 O8'
_cell_volume 147.60655655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000200 0.50000100 0.49999800 1
Li Li1 1 0.50000200 0.00000200 0.49999800 1
Li Li2 1 0.50000200 0.50000100 0.49999800 1
Mn Mn3 1 0.00000100 0.99999100 0.00000700 1
Cr Cr4 1 0.00000200 0.49999700 0.00000100 1
Cr Cr5 1 0.49999400 0.00000200 0.00000400 1
Cr Cr6 1 0.49998300 0.50000500 0.00000700 1
O O7 1 0.99999500 0.99999100 0.25915200 1
O O8 1 0.99998000 0.52251800 0.24670200 1
O O9 1 0.52251900 0.99997800 0.24670300 1
O O10 1 0.00001100 0.00000900 0.74084400 1
O O11 1 0.47745900 0.47745600 0.29175700 1
O O12 1 0.00002500 0.47748600 0.75329100 1
O O13 1 0.47748600 0.00002400 0.75329200 1
O O14 1 0.52253900 0.52254000 0.70824700 1
| 166 | 166 |
# generated using pymatgen
data_Li3MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91607542
_cell_length_b 5.91607542
_cell_length_c 14.60925249
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCr3O8
_chemical_formula_sum 'Li9 Mn3 Cr9 O24'
_cell_volume 442.81877906
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16666667 0.33333333 0.83333333 1.0
Li Li1 1 0.16666667 0.83333333 0.83333333 1.0
Li Li2 1 0.66666667 0.83333333 0.83333333 1.0
Li Li3 1 0.83333333 0.66666667 0.16666667 1.0
Li Li4 1 0.83333333 0.16666667 0.16666667 1.0
Li Li5 1 0.33333333 0.16666667 0.16666667 1.0
Li Li6 1 0.50000000 0.00000000 0.50000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.33333333 0.66666667 0.66666667 1.0
Mn Mn10 1 1.00000000 1.00000000 0.00000000 1.0
Mn Mn11 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr12 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr13 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr14 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr15 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr16 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr17 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr18 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr19 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr20 1 0.33333333 0.16666667 0.66666667 1.0
O O21 1 0.33333333 0.66666667 0.92580667 1.0
O O22 1 0.84084583 0.68169167 0.92836467 1.0
O O23 1 0.84084583 0.15915417 0.92836467 1.0
O O24 1 0.00000000 0.00000000 0.74086000 1.0
O O25 1 0.31830833 0.15915417 0.92836467 1.0
O O26 1 0.49248750 0.98497500 0.73830200 1.0
O O27 1 0.49248750 0.50751250 0.73830200 1.0
O O28 1 0.01502500 0.50751250 0.73830200 1.0
O O29 1 0.00000000 0.00000000 0.25914000 1.0
O O30 1 0.50751250 0.01502500 0.26169800 1.0
O O31 1 0.50751250 0.49248750 0.26169800 1.0
O O32 1 0.66666667 0.33333333 0.07419333 1.0
O O33 1 0.98497500 0.49248750 0.26169800 1.0
O O34 1 0.15915417 0.31830833 0.07163533 1.0
O O35 1 0.15915417 0.84084583 0.07163533 1.0
O O36 1 0.68169167 0.84084583 0.07163533 1.0
O O37 1 0.66666667 0.33333333 0.59247333 1.0
O O38 1 0.17417917 0.34835833 0.59503133 1.0
O O39 1 0.17417917 0.82582083 0.59503133 1.0
O O40 1 0.33333333 0.66666667 0.40752667 1.0
O O41 1 0.65164167 0.82582083 0.59503133 1.0
O O42 1 0.82582083 0.65164167 0.40496867 1.0
O O43 1 0.82582083 0.17417917 0.40496867 1.0
O O44 1 0.34835833 0.17417917 0.40496867 1.0
|
230 | 29,165 |
mp-1211294
| -1.024994 | 0 |
La3NbSb5
| 0.016649 |
['La', 'Nb', 'Sb']
|
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08222058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61900900 0.00000000 0.75000000 1
La La1 1 0.38099100 0.00000000 0.25000000 1
La La2 1 0.00000000 0.61900900 0.75000000 1
La La3 1 0.00000000 0.38099100 0.25000000 1
La La4 1 0.38099100 0.38099100 0.75000000 1
La La5 1 0.61900900 0.61900900 0.25000000 1
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1
Sb Sb14 1 0.33333300 0.66666700 0.50000000 1
Sb Sb15 1 0.66666700 0.33333300 0.50000000 1
Sb Sb16 1 0.66666700 0.33333300 0.00000000 1
Sb Sb17 1 0.33333300 0.66666700 0.00000000 1
| 193 | 193 |
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08224524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61900900 0.00000000 0.75000000 1.0
La La1 1 0.38099100 0.00000000 0.25000000 1.0
La La2 1 0.00000000 0.61900900 0.75000000 1.0
La La3 1 0.00000000 0.38099100 0.25000000 1.0
La La4 1 0.38099100 0.38099100 0.75000000 1.0
La La5 1 0.61900900 0.61900900 0.25000000 1.0
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1.0
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1.0
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1.0
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1.0
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1.0
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1.0
Sb Sb14 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb15 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb17 1 0.33333333 0.66666667 0.00000000 1.0
|
231 | 32,367 |
mp-37045
| -2.308335 | 0 |
Ce2SmS4
| 0.025088 |
['Ce', 'S', 'Sm']
|
# generated using pymatgen
data_Ce2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38780885
_cell_length_b 7.38780885
_cell_length_c 7.38780885
_cell_angle_alpha 109.69740010
_cell_angle_beta 109.69740010
_cell_angle_gamma 109.01980260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SmS4
_chemical_formula_sum 'Ce4 Sm2 S8'
_cell_volume 310.38795497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.49907300 0.12407300 1
Ce Ce1 1 0.24907300 0.12500000 0.62407300 1
Ce Ce2 1 0.37500000 0.75092700 0.87592700 1
Ce Ce3 1 0.50092700 0.62500000 0.37592700 1
Sm Sm4 1 0.75000000 0.25000000 0.50000000 1
Sm Sm5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.62865400 0.02773700 0.75047400 1
S S7 1 0.62818000 0.52726300 0.74952600 1
S S8 1 0.77773700 0.87865400 0.25047400 1
S S9 1 0.97226300 0.72273700 0.60091800 1
S S10 1 0.27726300 0.87818000 0.24952600 1
S S11 1 0.12134600 0.37182000 0.89908200 1
S S12 1 0.12182000 0.37134600 0.39908200 1
S S13 1 0.47273700 0.22226300 0.10091800 1
| 122 | 122 |
# generated using pymatgen
data_Ce2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50687800
_cell_length_b 8.50687800
_cell_length_c 8.57816600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SmS4
_chemical_formula_sum 'Ce8 Sm4 S16'
_cell_volume 620.77590945
_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 0.87407300 0.25000000 0.62500000 1.0
Ce Ce1 1 0.25000000 0.37407300 0.87500000 1.0
Ce Ce2 1 0.62592700 0.25000000 0.12500000 1.0
Ce Ce3 1 0.25000000 0.12592700 0.37500000 1.0
Ce Ce4 1 0.37407300 0.75000000 0.12500000 1.0
Ce Ce5 1 0.75000000 0.87407300 0.37500000 1.0
Ce Ce6 1 0.12592700 0.75000000 0.62500000 1.0
Ce Ce7 1 0.75000000 0.62592700 0.87500000 1.0
Sm Sm8 1 0.00000000 0.50000000 0.25000000 1.0
Sm Sm9 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.07477850 0.67569550 0.95295850 1.0
S S13 1 0.32430450 0.42522150 0.20295850 1.0
S S14 1 0.17569550 0.07477850 0.70295850 1.0
S S15 1 0.17569550 0.42522150 0.54704150 1.0
S S16 1 0.42522150 0.82430450 0.45295850 1.0
S S17 1 0.57477850 0.32430450 0.79704150 1.0
S S18 1 0.32430450 0.07477850 0.04704150 1.0
S S19 1 0.92522150 0.17569550 0.29704150 1.0
S S20 1 0.57477850 0.17569550 0.45295850 1.0
S S21 1 0.82430450 0.92522150 0.70295850 1.0
S S22 1 0.67569550 0.57477850 0.20295850 1.0
S S23 1 0.67569550 0.92522150 0.04704150 1.0
S S24 1 0.92522150 0.32430450 0.95295850 1.0
S S25 1 0.07477850 0.82430450 0.29704150 1.0
S S26 1 0.82430450 0.57477850 0.54704150 1.0
S S27 1 0.42522150 0.67569550 0.79704150 1.0
|
232 | 44,381 |
mp-753776
| -1.121876 | 0 |
Li4SbS4
| 0.073375 |
['Li', 'S', 'Sb']
|
# generated using pymatgen
data_Li4SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89020178
_cell_length_b 6.89020178
_cell_length_c 8.00181700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.97963869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SbS4
_chemical_formula_sum 'Li8 Sb2 S8'
_cell_volume 376.20705295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84256000 0.15744000 0.50000000 1
Li Li1 1 0.84256000 0.15744000 0.00000000 1
Li Li2 1 0.41760800 0.11520400 0.75000000 1
Li Li3 1 0.88479600 0.58239200 0.25000000 1
Li Li4 1 0.58239200 0.88479600 0.25000000 1
Li Li5 1 0.11520400 0.41760800 0.75000000 1
Li Li6 1 0.15744000 0.84256000 0.00000000 1
Li Li7 1 0.15744000 0.84256000 0.50000000 1
Sb Sb8 1 0.64640900 0.64640900 0.75000000 1
Sb Sb9 1 0.35359100 0.35359100 0.25000000 1
S S10 1 0.69224100 0.24966800 0.25000000 1
S S11 1 0.75033200 0.30775900 0.75000000 1
S S12 1 0.79640900 0.79640900 0.00915000 1
S S13 1 0.20359100 0.20359100 0.50915000 1
S S14 1 0.79640900 0.79640900 0.49085000 1
S S15 1 0.20359100 0.20359100 0.99085000 1
S S16 1 0.30775900 0.75033200 0.75000000 1
S S17 1 0.24966800 0.69224100 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_Li4SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04260601
_cell_length_b 10.39859601
_cell_length_c 8.00181700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SbS4
_chemical_formula_sum 'Li16 Sb4 S16'
_cell_volume 752.41410683
_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 0.34256000 0.50000000 1.0
Li Li1 1 0.50000000 0.34256000 0.00000000 1.0
Li Li2 1 0.26640600 0.15120200 0.75000000 1.0
Li Li3 1 0.73359400 0.15120200 0.25000000 1.0
Li Li4 1 0.73359400 0.84879800 0.25000000 1.0
Li Li5 1 0.26640600 0.84879800 0.75000000 1.0
Li Li6 1 0.50000000 0.65744000 0.00000000 1.0
Li Li7 1 0.50000000 0.65744000 0.50000000 1.0
Li Li8 1 0.00000000 0.84256000 0.50000000 1.0
Li Li9 1 0.00000000 0.84256000 0.00000000 1.0
Li Li10 1 0.76640600 0.65120200 0.75000000 1.0
Li Li11 1 0.23359400 0.65120200 0.25000000 1.0
Li Li12 1 0.23359400 0.34879800 0.25000000 1.0
Li Li13 1 0.76640600 0.34879800 0.75000000 1.0
Li Li14 1 0.00000000 0.15744000 0.00000000 1.0
Li Li15 1 0.00000000 0.15744000 0.50000000 1.0
Sb Sb16 1 0.64640900 0.00000000 0.75000000 1.0
Sb Sb17 1 0.35359100 0.00000000 0.25000000 1.0
Sb Sb18 1 0.14640900 0.50000000 0.75000000 1.0
Sb Sb19 1 0.85359100 0.50000000 0.25000000 1.0
S S20 1 0.47095450 0.22128650 0.25000000 1.0
S S21 1 0.52904550 0.22128650 0.75000000 1.0
S S22 1 0.79640900 0.00000000 0.00915000 1.0
S S23 1 0.20359100 0.00000000 0.50915000 1.0
S S24 1 0.79640900 0.00000000 0.49085000 1.0
S S25 1 0.20359100 0.00000000 0.99085000 1.0
S S26 1 0.52904550 0.77871350 0.75000000 1.0
S S27 1 0.47095450 0.77871350 0.25000000 1.0
S S28 1 0.97095450 0.72128650 0.25000000 1.0
S S29 1 0.02904550 0.72128650 0.75000000 1.0
S S30 1 0.29640900 0.50000000 0.00915000 1.0
S S31 1 0.70359100 0.50000000 0.50915000 1.0
S S32 1 0.29640900 0.50000000 0.49085000 1.0
S S33 1 0.70359100 0.50000000 0.99085000 1.0
S S34 1 0.02904550 0.27871350 0.75000000 1.0
S S35 1 0.97095450 0.27871350 0.25000000 1.0
|
233 | 10,712 |
mp-1668
| -0.811231 | 0 |
YbAu2
| 0 |
['Au', 'Yb']
|
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb1 Au2'
_cell_volume 63.89169702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.66470900 0.66470900 0.00000000 1
Au Au2 1 0.33529100 0.33529100 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74981000
_cell_length_b 3.74981000
_cell_length_c 9.08774000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb2 Au4'
_cell_volume 127.78339395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 0.83529100 1.0
Au Au3 1 0.00000000 0.00000000 0.66470900 1.0
Au Au4 1 0.00000000 0.00000000 0.33529100 1.0
Au Au5 1 0.50000000 0.50000000 0.16470900 1.0
|
234 | 19,464 |
mp-867270
| -0.591862 | 0 |
Be2CoPt
| 0 |
['Be', 'Co', 'Pt']
|
# generated using pymatgen
data_Be2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85567650
_cell_length_b 3.85567650
_cell_length_c 3.85567650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CoPt
_chemical_formula_sum 'Be2 Co1 Pt1'
_cell_volume 40.53094857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Be2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45275000
_cell_length_b 5.45275000
_cell_length_c 5.45275000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CoPt
_chemical_formula_sum 'Be8 Co4 Pt4'
_cell_volume 162.12379415
_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
Be Be0 1 0.75000000 0.25000000 0.75000000 1.0
Be Be1 1 0.75000000 0.25000000 0.25000000 1.0
Be Be2 1 0.75000000 0.75000000 0.25000000 1.0
Be Be3 1 0.75000000 0.75000000 0.75000000 1.0
Be Be4 1 0.25000000 0.25000000 0.25000000 1.0
Be Be5 1 0.25000000 0.25000000 0.75000000 1.0
Be Be6 1 0.25000000 0.75000000 0.75000000 1.0
Be Be7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
235 | 18,238 |
mp-16180
| -2.153975 | 3.1257 |
Na6S2O9
| 0 |
['Na', 'O', 'S']
|
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na6 S2 O9'
_cell_volume 234.07862771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76429600 0.23570400 0.23570400 1
Na Na1 1 0.23570400 0.76429600 0.23570400 1
Na Na2 1 0.76429600 0.23570400 0.76429600 1
Na Na3 1 0.23570400 0.23570400 0.76429600 1
Na Na4 1 0.76429600 0.76429600 0.23570400 1
Na Na5 1 0.23570400 0.76429600 0.76429600 1
S S6 1 0.25000000 0.25000000 0.25000000 1
S S7 1 0.75000000 0.75000000 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.33820800 0.33820800 0.98537600 1
O O10 1 0.66179200 0.01462400 0.66179200 1
O O11 1 0.66179200 0.66179200 0.66179200 1
O O12 1 0.01462400 0.66179200 0.66179200 1
O O13 1 0.98537600 0.33820800 0.33820800 1
O O14 1 0.33820800 0.98537600 0.33820800 1
O O15 1 0.33820800 0.33820800 0.33820800 1
O O16 1 0.66179200 0.66179200 0.01462400 1
| 225 | 225 |
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78304200
_cell_length_b 9.78304200
_cell_length_c 9.78304200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na24 S8 O36'
_cell_volume 936.31451131
_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 0.23570400 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.73570400 1.0
Na Na2 1 0.00000000 0.50000000 0.26429600 1.0
Na Na3 1 0.73570400 0.50000000 0.00000000 1.0
Na Na4 1 0.76429600 0.00000000 0.00000000 1.0
Na Na5 1 0.00000000 0.76429600 0.00000000 1.0
Na Na6 1 0.00000000 0.73570400 0.50000000 1.0
Na Na7 1 0.00000000 0.00000000 0.23570400 1.0
Na Na8 1 0.00000000 0.00000000 0.76429600 1.0
Na Na9 1 0.73570400 0.00000000 0.50000000 1.0
Na Na10 1 0.76429600 0.50000000 0.50000000 1.0
Na Na11 1 0.00000000 0.26429600 0.50000000 1.0
Na Na12 1 0.50000000 0.23570400 0.50000000 1.0
Na Na13 1 0.50000000 0.50000000 0.23570400 1.0
Na Na14 1 0.50000000 0.50000000 0.76429600 1.0
Na Na15 1 0.23570400 0.50000000 0.50000000 1.0
Na Na16 1 0.26429600 0.00000000 0.50000000 1.0
Na Na17 1 0.50000000 0.76429600 0.50000000 1.0
Na Na18 1 0.50000000 0.73570400 0.00000000 1.0
Na Na19 1 0.50000000 0.00000000 0.73570400 1.0
Na Na20 1 0.50000000 0.00000000 0.26429600 1.0
Na Na21 1 0.23570400 0.00000000 0.00000000 1.0
Na Na22 1 0.26429600 0.50000000 0.00000000 1.0
Na Na23 1 0.50000000 0.26429600 0.00000000 1.0
S S24 1 0.75000000 0.25000000 0.75000000 1.0
S S25 1 0.75000000 0.25000000 0.25000000 1.0
S S26 1 0.75000000 0.75000000 0.25000000 1.0
S S27 1 0.75000000 0.75000000 0.75000000 1.0
S S28 1 0.25000000 0.25000000 0.25000000 1.0
S S29 1 0.25000000 0.25000000 0.75000000 1.0
S S30 1 0.25000000 0.75000000 0.75000000 1.0
S S31 1 0.25000000 0.75000000 0.25000000 1.0
O O32 1 0.00000000 0.00000000 0.00000000 1.0
O O33 1 0.83820800 0.66179200 0.16179200 1.0
O O34 1 0.83820800 0.33820800 0.16179200 1.0
O O35 1 0.66179200 0.16179200 0.16179200 1.0
O O36 1 0.83820800 0.66179200 0.83820800 1.0
O O37 1 0.66179200 0.83820800 0.16179200 1.0
O O38 1 0.66179200 0.16179200 0.83820800 1.0
O O39 1 0.83820800 0.33820800 0.83820800 1.0
O O40 1 0.66179200 0.83820800 0.83820800 1.0
O O41 1 0.00000000 0.50000000 0.50000000 1.0
O O42 1 0.83820800 0.16179200 0.66179200 1.0
O O43 1 0.83820800 0.83820800 0.66179200 1.0
O O44 1 0.66179200 0.66179200 0.66179200 1.0
O O45 1 0.83820800 0.16179200 0.33820800 1.0
O O46 1 0.66179200 0.33820800 0.66179200 1.0
O O47 1 0.66179200 0.66179200 0.33820800 1.0
O O48 1 0.83820800 0.83820800 0.33820800 1.0
O O49 1 0.66179200 0.33820800 0.33820800 1.0
O O50 1 0.50000000 0.00000000 0.50000000 1.0
O O51 1 0.33820800 0.66179200 0.66179200 1.0
O O52 1 0.33820800 0.33820800 0.66179200 1.0
O O53 1 0.16179200 0.16179200 0.66179200 1.0
O O54 1 0.33820800 0.66179200 0.33820800 1.0
O O55 1 0.16179200 0.83820800 0.66179200 1.0
O O56 1 0.16179200 0.16179200 0.33820800 1.0
O O57 1 0.33820800 0.33820800 0.33820800 1.0
O O58 1 0.16179200 0.83820800 0.33820800 1.0
O O59 1 0.50000000 0.50000000 0.00000000 1.0
O O60 1 0.33820800 0.16179200 0.16179200 1.0
O O61 1 0.33820800 0.83820800 0.16179200 1.0
O O62 1 0.16179200 0.66179200 0.16179200 1.0
O O63 1 0.33820800 0.16179200 0.83820800 1.0
O O64 1 0.16179200 0.33820800 0.16179200 1.0
O O65 1 0.16179200 0.66179200 0.83820800 1.0
O O66 1 0.33820800 0.83820800 0.83820800 1.0
O O67 1 0.16179200 0.33820800 0.83820800 1.0
|
236 | 44,048 |
mp-1094439
| -0.059819 | 0 |
MgZn2
| 0.073279 |
['Mg', 'Zn']
|
# generated using pymatgen
data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54913902
_cell_length_b 7.54913902
_cell_length_c 4.64241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.43353819
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 101.52964698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43838100 0.56161900 0.25000000 1
Mg Mg1 1 0.56161900 0.43838100 0.75000000 1
Zn Zn2 1 0.11727100 0.88272900 0.25000000 1
Zn Zn3 1 0.77238900 0.22761100 0.25000000 1
Zn Zn4 1 0.22761100 0.77238900 0.75000000 1
Zn Zn5 1 0.88272900 0.11727100 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95411600
_cell_length_b 14.80645800
_cell_length_c 4.64241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg4 Zn8'
_cell_volume 203.05929389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.56161900 0.25000000 1.0
Mg Mg1 1 0.50000000 0.93838100 0.75000000 1.0
Mg Mg2 1 0.50000000 0.06161900 0.25000000 1.0
Mg Mg3 1 0.00000000 0.43838100 0.75000000 1.0
Zn Zn4 1 0.00000000 0.88272900 0.25000000 1.0
Zn Zn5 1 0.50000000 0.72761100 0.25000000 1.0
Zn Zn6 1 0.00000000 0.77238900 0.75000000 1.0
Zn Zn7 1 0.50000000 0.61727100 0.75000000 1.0
Zn Zn8 1 0.50000000 0.38272900 0.25000000 1.0
Zn Zn9 1 0.00000000 0.22761100 0.25000000 1.0
Zn Zn10 1 0.50000000 0.27238900 0.75000000 1.0
Zn Zn11 1 0.00000000 0.11727100 0.75000000 1.0
|
237 | 17,313 |
mp-30354
| -0.198988 | 0 |
ScAg4
| 0 |
['Sc', 'Ag']
|
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc1 Ag4'
_cell_volume 92.10755838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.79988200 0.59958200 0.39946400 1
Ag Ag2 1 0.40041800 0.79988200 0.20030000 1
Ag Ag3 1 0.59958200 0.20011800 0.79970000 1
Ag Ag4 1 0.20011800 0.40041800 0.60053600 1
| 87 | 87 |
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68775800
_cell_length_b 6.68775800
_cell_length_c 4.11873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc2 Ag8'
_cell_volume 184.21511706
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.59958200 0.79988200 0.00000000 1.0
Ag Ag3 1 0.29988200 0.90041800 0.50000000 1.0
Ag Ag4 1 0.70011800 0.09958200 0.50000000 1.0
Ag Ag5 1 0.40041800 0.20011800 0.00000000 1.0
Ag Ag6 1 0.09958200 0.29988200 0.50000000 1.0
Ag Ag7 1 0.79988200 0.40041800 0.00000000 1.0
Ag Ag8 1 0.20011800 0.59958200 0.00000000 1.0
Ag Ag9 1 0.90041800 0.70011800 0.50000000 1.0
|
238 | 16,539 |
mp-1080622
| -2.163919 | 0 |
KRhF6
| 0 |
['F', 'K', 'Rh']
|
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K1 Rh1 F6'
_cell_volume 119.84896203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68287600 0.07525300 0.78021700 1
F F3 1 0.78021700 0.68287600 0.07525300 1
F F4 1 0.07525300 0.78021700 0.68287600 1
F F5 1 0.31712400 0.92474700 0.21978300 1
F F6 1 0.21978300 0.31712400 0.92474700 1
F F7 1 0.92474700 0.21978300 0.31712400 1
| 148 | 148 |
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51768799
_cell_length_b 7.51768799
_cell_length_c 7.34609104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K3 Rh3 F18'
_cell_volume 359.54688599
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.66666667 0.33333333 0.83333333 1.0
K K2 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.17009400 0.73256500 0.51278200 1.0
F F7 1 0.26743500 0.43752900 0.51278200 1.0
F F8 1 0.56247100 0.82990600 0.51278200 1.0
F F9 1 0.82990600 0.26743500 0.48721800 1.0
F F10 1 0.73256500 0.56247100 0.48721800 1.0
F F11 1 0.43752900 0.17009400 0.48721800 1.0
F F12 1 0.83676067 0.06589833 0.84611533 1.0
F F13 1 0.93410167 0.77086233 0.84611533 1.0
F F14 1 0.22913767 0.16323933 0.84611533 1.0
F F15 1 0.49657267 0.60076833 0.82055133 1.0
F F16 1 0.39923167 0.89580433 0.82055133 1.0
F F17 1 0.10419567 0.50342733 0.82055133 1.0
F F18 1 0.50342733 0.39923167 0.17944867 1.0
F F19 1 0.60076833 0.10419567 0.17944867 1.0
F F20 1 0.89580433 0.49657267 0.17944867 1.0
F F21 1 0.16323933 0.93410167 0.15388467 1.0
F F22 1 0.06589833 0.22913767 0.15388467 1.0
F F23 1 0.77086233 0.83676067 0.15388467 1.0
|
239 | 595 |
mp-30349
| -0.274711 | 0 |
Li2AgPb
| 0 |
['Li', 'Ag', 'Pb']
|
# generated using pymatgen
data_Li2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78734625
_cell_length_b 4.78734625
_cell_length_c 4.78734625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgPb
_chemical_formula_sum 'Li2 Ag1 Pb1'
_cell_volume 77.58352745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| 216 | 216 |
# generated using pymatgen
data_Li2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77032999
_cell_length_b 6.77032999
_cell_length_c 6.77032999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgPb
_chemical_formula_sum 'Li8 Ag4 Pb4'
_cell_volume 310.33410903
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
240 | 26,211 |
mp-1221781
| -0.412022 | 0.0229 |
MnInCuTe3
| 0.00987 |
['Cu', 'In', 'Mn', 'Te']
|
# generated using pymatgen
data_MnInCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47745529
_cell_length_b 6.27181400
_cell_length_c 7.70368051
_cell_angle_alpha 65.97916546
_cell_angle_beta 73.10581789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCuTe3
_chemical_formula_sum 'Mn1 In1 Cu1 Te3'
_cell_volume 187.33031548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33686900 0.33640200 0.32626100 1
In In1 1 0.66456000 0.67511800 0.67088100 1
Cu Cu2 1 0.99878400 0.99078600 0.00243300 1
Te Te3 1 0.49316600 0.76782900 0.01366700 1
Te Te4 1 0.84542800 0.09650000 0.30914300 1
Te Te5 1 0.16119300 0.38336500 0.67761600 1
| 8 | 8 |
# generated using pymatgen
data_MnInCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.74239121
_cell_length_b 4.47745529
_cell_length_c 6.27181400
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.17752500
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCuTe3
_chemical_formula_sum 'Mn2 In2 Cu2 Te6'
_cell_volume 374.66063050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66313100 0.00000000 0.66266300 1.0
Mn Mn1 1 0.16313100 0.50000000 0.66266300 1.0
In In2 1 0.83544100 0.50000000 0.34599900 1.0
In In3 1 0.33544100 0.00000000 0.34599900 1.0
Cu Cu4 1 0.50121700 0.50000000 0.99321900 1.0
Cu Cu5 1 0.00121700 0.00000000 0.99321900 1.0
Te Te6 1 0.50683400 0.00000000 0.78149600 1.0
Te Te7 1 0.65457200 0.50000000 0.40564300 1.0
Te Te8 1 0.83880850 0.00000000 0.06098100 1.0
Te Te9 1 0.00683400 0.50000000 0.78149600 1.0
Te Te10 1 0.15457200 0.00000000 0.40564300 1.0
Te Te11 1 0.33880850 0.50000000 0.06098100 1.0
|
241 | 7,952 |
mp-866153
| -0.98301 | 0 |
TiAlRh2
| 0 |
['Ti', 'Al', 'Rh']
|
# generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33337522
_cell_length_b 4.33337522
_cell_length_c 4.33337522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlRh2
_chemical_formula_sum 'Ti1 Al1 Rh2'
_cell_volume 57.53920900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12831801
_cell_length_b 6.12831801
_cell_length_c 6.12831801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlRh2
_chemical_formula_sum 'Ti4 Al4 Rh8'
_cell_volume 230.15683677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
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
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
242 | 42,453 |
mp-776323
| -2.301106 | 0.7748 |
Li2V5NiO12
| 0.064552 |
['Li', 'Ni', 'O', 'V']
|
# generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94170952
_cell_length_b 6.94170952
_cell_length_c 5.60124787
_cell_angle_alpha 72.31609383
_cell_angle_beta 72.31609383
_cell_angle_gamma 76.66040362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5NiO12
_chemical_formula_sum 'Li2 V5 Ni1 O12'
_cell_volume 242.13718680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73020700 0.26979300 0.00000000 1
Li Li1 1 0.27179900 0.72820100 0.50000000 1
V V2 1 0.91498800 0.08501200 0.50000000 1
V V3 1 0.83519400 0.61858200 0.45324300 1
V V4 1 0.61820100 0.80880200 0.99107700 1
V V5 1 0.38141800 0.16480600 0.54675700 1
V V6 1 0.19119800 0.38179900 0.00892300 1
Ni Ni7 1 0.08744100 0.91255900 0.00000000 1
O O8 1 0.00586500 0.81515200 0.39733300 1
O O9 1 0.90480100 0.33332600 0.56133800 1
O O10 1 0.79934600 0.97940300 0.89619600 1
O O11 1 0.58384200 0.70018300 0.32569000 1
O O12 1 0.66667400 0.09519900 0.43866200 1
O O13 1 0.68865000 0.61846800 0.82808600 1
O O14 1 0.29981700 0.41615800 0.67431000 1
O O15 1 0.38817000 0.95458400 0.93865900 1
O O16 1 0.38153200 0.31135000 0.17191400 1
O O17 1 0.18484800 0.99413500 0.60266700 1
O O18 1 0.04541600 0.61183000 0.06134100 1
O O19 1 0.02059700 0.20065400 0.10380400 1
| 5 | 5 |
# generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89084200
_cell_length_b 8.61039400
_cell_length_c 5.60124787
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.78249306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5NiO12
_chemical_formula_sum 'Li4 V10 Ni2 O24'
_cell_volume 484.27437335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26979300 0.00000000 1.0
Li Li1 1 0.00000000 0.72820100 0.50000000 1.0
Li Li2 1 0.50000000 0.76979300 0.00000000 1.0
Li Li3 1 0.50000000 0.22820100 0.50000000 1.0
V V4 1 0.00000000 0.08501200 0.50000000 1.0
V V5 1 0.22688800 0.39169400 0.54675700 1.0
V V6 1 0.21350150 0.59530050 0.00892300 1.0
V V7 1 0.77311200 0.39169400 0.45324300 1.0
V V8 1 0.78649850 0.59530050 0.99107700 1.0
V V9 1 0.50000000 0.58501200 0.50000000 1.0
V V10 1 0.72688800 0.89169400 0.54675700 1.0
V V11 1 0.71350150 0.09530050 0.00892300 1.0
V V12 1 0.27311200 0.89169400 0.45324300 1.0
V V13 1 0.28649850 0.09530050 0.99107700 1.0
Ni Ni14 1 0.00000000 0.91255900 0.00000000 1.0
Ni Ni15 1 0.50000000 0.41255900 0.00000000 1.0
O O16 1 0.91050850 0.90464350 0.60266700 1.0
O O17 1 0.11906717 0.21426617 0.43866200 1.0
O O18 1 0.38937450 0.59002850 0.10380400 1.0
O O19 1 0.14201250 0.55817050 0.67431000 1.0
O O20 1 0.88093283 0.21426617 0.56133800 1.0
O O21 1 0.15355900 0.46490900 0.17191400 1.0
O O22 1 0.85798750 0.55817050 0.32569000 1.0
O O23 1 0.17137700 0.78320700 0.06134100 1.0
O O24 1 0.84644100 0.46490900 0.82808600 1.0
O O25 1 0.08949150 0.90464350 0.39733300 1.0
O O26 1 0.82862300 0.78320700 0.93865900 1.0
O O27 1 0.61062550 0.59002850 0.89619600 1.0
O O28 1 0.41050850 0.40464350 0.60266700 1.0
O O29 1 0.61906717 0.71426617 0.43866200 1.0
O O30 1 0.88937450 0.09002850 0.10380400 1.0
O O31 1 0.64201250 0.05817050 0.67431000 1.0
O O32 1 0.38093283 0.71426617 0.56133800 1.0
O O33 1 0.65355900 0.96490900 0.17191400 1.0
O O34 1 0.35798750 0.05817050 0.32569000 1.0
O O35 1 0.67137700 0.28320700 0.06134100 1.0
O O36 1 0.34644100 0.96490900 0.82808600 1.0
O O37 1 0.58949150 0.40464350 0.39733300 1.0
O O38 1 0.32862300 0.28320700 0.93865900 1.0
O O39 1 0.11062550 0.09002850 0.89619600 1.0
|
243 | 26,713 |
mp-1220006
| -0.136869 | 0 |
Pr(InCu)6
| 0.010769 |
['Cu', 'In', 'Pr']
|
# generated using pymatgen
data_Pr(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13018608
_cell_length_b 7.13018608
_cell_length_c 7.13018608
_cell_angle_alpha 133.80612653
_cell_angle_beta 99.23638848
_cell_angle_gamma 98.46884295
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(InCu)6
_chemical_formula_sum 'Pr1 In6 Cu6'
_cell_volume 240.63077727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66073000 0.00000000 0.66073000 1
In In2 1 0.33927000 0.00000000 0.33927000 1
In In3 1 0.65564500 0.65564500 0.00000000 1
In In4 1 0.34435500 0.34435500 0.00000000 1
In In5 1 0.18784200 0.68784200 0.50000000 1
In In6 1 0.81215800 0.31215800 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.23707400 0.50000000 0.73707400 1
Cu Cu12 1 0.76292600 0.50000000 0.26292600 1
| 71 | 71 |
# generated using pymatgen
data_Pr(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59417200
_cell_length_b 9.23898200
_cell_length_c 9.31153400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(InCu)6
_chemical_formula_sum 'Pr2 In12 Cu12'
_cell_volume 481.26155430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.00000000 0.33927000 0.00000000 1.0
In In3 1 0.00000000 0.66073000 0.00000000 1.0
In In4 1 0.50000000 0.50000000 0.15564500 1.0
In In5 1 0.50000000 0.50000000 0.84435500 1.0
In In6 1 0.00000000 0.50000000 0.68784200 1.0
In In7 1 0.00000000 0.50000000 0.31215800 1.0
In In8 1 0.50000000 0.83927000 0.50000000 1.0
In In9 1 0.50000000 0.16073000 0.50000000 1.0
In In10 1 0.00000000 0.00000000 0.65564500 1.0
In In11 1 0.00000000 0.00000000 0.34435500 1.0
In In12 1 0.50000000 0.00000000 0.18784200 1.0
In In13 1 0.50000000 0.00000000 0.81215800 1.0
Cu Cu14 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu16 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu17 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.76292600 0.00000000 1.0
Cu Cu19 1 0.50000000 0.23707400 0.00000000 1.0
Cu Cu20 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu24 1 0.00000000 0.26292600 0.50000000 1.0
Cu Cu25 1 0.00000000 0.73707400 0.50000000 1.0
|
244 | 12,999 |
mvc-15272
| -0.785516 | 0 |
Ca2CoN2
| 0 |
['Ca', 'Co', 'N']
|
# generated using pymatgen
data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747053
_cell_length_b 5.93747053
_cell_length_c 6.71116610
_cell_angle_alpha 61.15956850
_cell_angle_beta 61.15956850
_cell_angle_gamma 49.24859309
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca4 Co2 N4'
_cell_volume 151.91659448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31839100 0.31839100 0.60043200 1
Ca Ca1 1 0.68160900 0.68160900 0.39956800 1
Ca Ca2 1 0.95833500 0.95833500 0.77259500 1
Ca Ca3 1 0.04166500 0.04166500 0.22740500 1
Co Co4 1 0.62353900 0.62353900 0.87728300 1
Co Co5 1 0.37646100 0.37646100 0.12271700 1
N N6 1 0.81112100 0.81112100 0.61587900 1
N N7 1 0.18887900 0.18887900 0.38412100 1
N N8 1 0.52105100 0.52105100 0.19704500 1
N N9 1 0.47894900 0.47894900 0.80295500 1
| 12 | 12 |
# generated using pymatgen
data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79502800
_cell_length_b 4.94788800
_cell_length_c 6.71116610
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.04785935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca8 Co4 N8'
_cell_volume 303.83318875
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.18160900 0.50000000 0.60043200 1.0
Ca Ca1 1 0.81839100 0.50000000 0.39956800 1.0
Ca Ca2 1 0.04166500 0.00000000 0.77259500 1.0
Ca Ca3 1 0.95833500 0.00000000 0.22740500 1.0
Ca Ca4 1 0.68160900 0.00000000 0.60043200 1.0
Ca Ca5 1 0.31839100 0.00000000 0.39956800 1.0
Ca Ca6 1 0.54166500 0.50000000 0.77259500 1.0
Ca Ca7 1 0.45833500 0.50000000 0.22740500 1.0
Co Co8 1 0.37646100 0.00000000 0.87728300 1.0
Co Co9 1 0.62353900 0.00000000 0.12271700 1.0
Co Co10 1 0.87646100 0.50000000 0.87728300 1.0
Co Co11 1 0.12353900 0.50000000 0.12271700 1.0
N N12 1 0.18887900 0.00000000 0.61587900 1.0
N N13 1 0.81112100 0.00000000 0.38412100 1.0
N N14 1 0.97894900 0.50000000 0.19704500 1.0
N N15 1 0.02105100 0.50000000 0.80295500 1.0
N N16 1 0.68887900 0.50000000 0.61587900 1.0
N N17 1 0.31112100 0.50000000 0.38412100 1.0
N N18 1 0.47894900 0.00000000 0.19704500 1.0
N N19 1 0.52105100 0.00000000 0.80295500 1.0
|
245 | 35,147 |
mp-1190311
| -1.630749 | 3.7876 |
NaH2(SO2)2
| 0.034326 |
['H', 'Na', 'O', 'S']
|
# generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21140476
_cell_length_b 8.21140476
_cell_length_c 5.47208302
_cell_angle_alpha 75.78771026
_cell_angle_beta 75.78771026
_cell_angle_gamma 46.54433042
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2(SO2)2
_chemical_formula_sum 'Na2 H4 S4 O8'
_cell_volume 258.09300831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68851600 0.85032700 0.98216800 1
Na Na1 1 0.14967300 0.31148400 0.01783200 1
H H2 1 0.66255100 0.51962300 0.24122300 1
H H3 1 0.48037700 0.33744900 0.75877700 1
H H4 1 0.68426800 0.52291900 0.94639200 1
H H5 1 0.47708100 0.31573200 0.05360800 1
S S6 1 0.02548000 0.02265400 0.65446700 1
S S7 1 0.97734600 0.97452000 0.34553300 1
S S8 1 0.36484300 0.90337700 0.58210400 1
S S9 1 0.09662300 0.63515700 0.41789600 1
O O10 1 0.52777600 0.65536500 0.61415100 1
O O11 1 0.34463500 0.47222400 0.38584900 1
O O12 1 0.35871500 0.99950000 0.78143200 1
O O13 1 0.00050000 0.64128500 0.21856800 1
O O14 1 0.38312300 0.99964300 0.32376100 1
O O15 1 0.00035700 0.61687700 0.67623900 1
O O16 1 0.75886900 0.49967600 0.08291200 1
O O17 1 0.50032400 0.24113100 0.91708800 1
| 5 | 5 |
# generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.08662399
_cell_length_b 6.48864000
_cell_length_c 5.47208302
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50128672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2(SO2)2
_chemical_formula_sum 'Na4 H8 S8 O16'
_cell_volume 516.18601604
_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 0.23057850 0.08090550 0.98216800 1.0
Na Na1 1 0.26942150 0.58090550 0.01783200 1.0
Na Na2 1 0.73057850 0.58090550 0.98216800 1.0
Na Na3 1 0.76942150 0.08090550 0.01783200 1.0
H H4 1 0.40891300 0.92853600 0.24122300 1.0
H H5 1 0.09108700 0.42853600 0.75877700 1.0
H H6 1 0.39640650 0.91932550 0.94639200 1.0
H H7 1 0.10359350 0.41932550 0.05360800 1.0
H H8 1 0.90891300 0.42853600 0.24122300 1.0
H H9 1 0.59108700 0.92853600 0.75877700 1.0
H H10 1 0.89640650 0.41932550 0.94639200 1.0
H H11 1 0.60359350 0.91932550 0.05360800 1.0
S S12 1 0.47593300 0.49858700 0.65446700 1.0
S S13 1 0.02406700 0.99858700 0.34553300 1.0
S S14 1 0.36589000 0.26926700 0.58210400 1.0
S S15 1 0.13411000 0.76926700 0.41789600 1.0
S S16 1 0.97593300 0.99858700 0.65446700 1.0
S S17 1 0.52406700 0.49858700 0.34553300 1.0
S S18 1 0.86589000 0.76926700 0.58210400 1.0
S S19 1 0.63411000 0.26926700 0.41789600 1.0
O O20 1 0.40842950 0.06379450 0.61415100 1.0
O O21 1 0.09157050 0.56379450 0.38584900 1.0
O O22 1 0.32089250 0.32039250 0.78143200 1.0
O O23 1 0.17910750 0.82039250 0.21856800 1.0
O O24 1 0.30861700 0.30826000 0.32376100 1.0
O O25 1 0.19138300 0.80826000 0.67623900 1.0
O O26 1 0.37072750 0.87040350 0.08291200 1.0
O O27 1 0.12927250 0.37040350 0.91708800 1.0
O O28 1 0.90842950 0.56379450 0.61415100 1.0
O O29 1 0.59157050 0.06379450 0.38584900 1.0
O O30 1 0.82089250 0.82039250 0.78143200 1.0
O O31 1 0.67910750 0.32039250 0.21856800 1.0
O O32 1 0.80861700 0.80826000 0.32376100 1.0
O O33 1 0.69138300 0.30826000 0.67623900 1.0
O O34 1 0.87072750 0.37040350 0.08291200 1.0
O O35 1 0.62927250 0.87040350 0.91708800 1.0
|
246 | 13,529 |
mp-1070844
| -1.23363 | 0 |
ThPt2
| 0 |
['Pt', 'Th']
|
# generated using pymatgen
data_ThPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84620758
_cell_length_b 7.84620758
_cell_length_c 7.84620758
_cell_angle_alpha 148.94035371
_cell_angle_beta 148.94035371
_cell_angle_gamma 44.49910985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt2
_chemical_formula_sum 'Th2 Pt4'
_cell_volume 128.19244914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.65595800 0.65595800 0.00000000 1
Th Th1 1 0.34404200 0.34404200 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.86335500 0.86335500 0.00000000 1
Pt Pt5 1 0.13664500 0.13664500 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_ThPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20148600
_cell_length_b 4.20148600
_cell_length_c 14.52401199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt2
_chemical_formula_sum 'Th4 Pt8'
_cell_volume 256.38489784
_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
Th Th0 1 0.50000000 0.50000000 0.84404200 1.0
Th Th1 1 0.00000000 0.00000000 0.65595800 1.0
Th Th2 1 0.00000000 0.00000000 0.34404200 1.0
Th Th3 1 0.50000000 0.50000000 0.15595800 1.0
Pt Pt4 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.50000000 0.63664500 1.0
Pt Pt7 1 0.00000000 0.00000000 0.86335500 1.0
Pt Pt8 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.00000000 0.00000000 0.13664500 1.0
Pt Pt11 1 0.50000000 0.50000000 0.36335500 1.0
|
247 | 30,827 |
mp-30244
| -2.28761 | 3.5667 |
Mg2H2O3
| 0.020142 |
['Mg', 'H', 'O']
|
# generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H2O3
_chemical_formula_sum 'Mg2 H2 O3'
_cell_volume 62.71143672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.16292200 1
Mg Mg1 1 0.66666700 0.33333300 0.83707800 1
H H2 1 0.33333300 0.66666700 0.56876500 1
H H3 1 0.66666700 0.33333300 0.43123500 1
O O4 1 0.33333300 0.66666700 0.69726300 1
O O5 1 0.66666700 0.33333300 0.30273700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
| 164 | 164 |
# generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H2O3
_chemical_formula_sum 'Mg2 H2 O3'
_cell_volume 62.71144131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.16292200 1.0
Mg Mg1 1 0.66666667 0.33333333 0.83707800 1.0
H H2 1 0.33333333 0.66666667 0.56876500 1.0
H H3 1 0.66666667 0.33333333 0.43123500 1.0
O O4 1 0.33333333 0.66666667 0.69726300 1.0
O O5 1 0.66666667 0.33333333 0.30273700 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
|
248 | 23,126 |
mp-1189549
| -0.587777 | 3.5461 |
LiH2N
| 0.004425 |
['H', 'Li', 'N']
|
# generated using pymatgen
data_LiH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86517053
_cell_length_b 4.86517053
_cell_length_c 6.36415180
_cell_angle_alpha 112.27563451
_cell_angle_beta 112.27563451
_cell_angle_gamma 90.47514631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH2N
_chemical_formula_sum 'Li4 H8 N4'
_cell_volume 126.94574533
_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 0.99253100 0.74253100 0.48506200 1
Li Li1 1 0.75746900 0.50746900 0.01493800 1
Li Li2 1 0.00746900 0.25746900 0.51493800 1
Li Li3 1 0.24253100 0.49253100 0.98506200 1
H H4 1 0.59892600 0.01485500 0.16844800 1
H H5 1 0.06952200 0.15359300 0.16844800 1
H H6 1 0.34640700 0.43047800 0.33155200 1
H H7 1 0.48514500 0.90107400 0.33155200 1
H H8 1 0.40107400 0.98514500 0.83155200 1
H H9 1 0.93047800 0.84640700 0.83155200 1
H H10 1 0.65359300 0.56952200 0.66844800 1
H H11 1 0.51485500 0.09892600 0.66844800 1
N N12 1 0.63552400 0.86447600 0.25000000 1
N N13 1 0.11447600 0.38552400 0.25000000 1
N N14 1 0.36447600 0.13552400 0.75000000 1
N N15 1 0.88552400 0.61447600 0.75000000 1
| 70 | 70 |
# generated using pymatgen
data_LiH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85180200
_cell_length_b 6.90886000
_cell_length_c 10.72672000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH2N
_chemical_formula_sum 'Li16 H32 N16'
_cell_volume 507.78298117
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.11753100 1.0
Li Li1 1 0.50000000 0.00000000 0.88246900 1.0
Li Li2 1 0.75000000 0.25000000 0.13246900 1.0
Li Li3 1 0.75000000 0.25000000 0.36753100 1.0
Li Li4 1 0.50000000 0.50000000 0.61753100 1.0
Li Li5 1 0.50000000 0.50000000 0.38246900 1.0
Li Li6 1 0.75000000 0.75000000 0.63246900 1.0
Li Li7 1 0.75000000 0.75000000 0.86753100 1.0
Li Li8 1 0.00000000 0.00000000 0.61753100 1.0
Li Li9 1 0.00000000 0.00000000 0.38246900 1.0
Li Li10 1 0.25000000 0.25000000 0.63246900 1.0
Li Li11 1 0.25000000 0.25000000 0.86753100 1.0
Li Li12 1 0.00000000 0.50000000 0.11753100 1.0
Li Li13 1 0.00000000 0.50000000 0.88246900 1.0
Li Li14 1 0.25000000 0.75000000 0.13246900 1.0
Li Li15 1 0.25000000 0.75000000 0.36753100 1.0
H H16 1 0.09766650 0.83296450 0.95922400 1.0
H H17 1 0.90233350 0.16703550 0.95922400 1.0
H H18 1 0.09766650 0.16703550 0.04077600 1.0
H H19 1 0.40233350 0.33296450 0.04077600 1.0
H H20 1 0.15233350 0.41703550 0.29077600 1.0
H H21 1 0.34766650 0.08296450 0.29077600 1.0
H H22 1 0.15233350 0.08296450 0.20922400 1.0
H H23 1 0.84766650 0.91703550 0.20922400 1.0
H H24 1 0.09766650 0.33296450 0.45922400 1.0
H H25 1 0.90233350 0.66703550 0.45922400 1.0
H H26 1 0.09766650 0.66703550 0.54077600 1.0
H H27 1 0.40233350 0.83296450 0.54077600 1.0
H H28 1 0.15233350 0.91703550 0.79077600 1.0
H H29 1 0.34766650 0.58296450 0.79077600 1.0
H H30 1 0.15233350 0.58296450 0.70922400 1.0
H H31 1 0.84766650 0.41703550 0.70922400 1.0
H H32 1 0.59766650 0.83296450 0.45922400 1.0
H H33 1 0.40233350 0.16703550 0.45922400 1.0
H H34 1 0.59766650 0.16703550 0.54077600 1.0
H H35 1 0.90233350 0.33296450 0.54077600 1.0
H H36 1 0.65233350 0.41703550 0.79077600 1.0
H H37 1 0.84766650 0.08296450 0.79077600 1.0
H H38 1 0.65233350 0.08296450 0.70922400 1.0
H H39 1 0.34766650 0.91703550 0.70922400 1.0
H H40 1 0.59766650 0.33296450 0.95922400 1.0
H H41 1 0.40233350 0.66703550 0.95922400 1.0
H H42 1 0.59766650 0.66703550 0.04077600 1.0
H H43 1 0.90233350 0.83296450 0.04077600 1.0
H H44 1 0.65233350 0.91703550 0.29077600 1.0
H H45 1 0.84766650 0.58296450 0.29077600 1.0
H H46 1 0.65233350 0.58296450 0.20922400 1.0
H H47 1 0.34766650 0.41703550 0.20922400 1.0
N N48 1 0.50000000 0.23947600 0.00000000 1.0
N N49 1 0.00000000 0.26052400 0.00000000 1.0
N N50 1 0.75000000 0.01052400 0.25000000 1.0
N N51 1 0.25000000 0.98947600 0.25000000 1.0
N N52 1 0.50000000 0.73947600 0.50000000 1.0
N N53 1 0.00000000 0.76052400 0.50000000 1.0
N N54 1 0.75000000 0.51052400 0.75000000 1.0
N N55 1 0.25000000 0.48947600 0.75000000 1.0
N N56 1 0.00000000 0.23947600 0.50000000 1.0
N N57 1 0.50000000 0.26052400 0.50000000 1.0
N N58 1 0.25000000 0.01052400 0.75000000 1.0
N N59 1 0.75000000 0.98947600 0.75000000 1.0
N N60 1 0.00000000 0.73947600 0.00000000 1.0
N N61 1 0.50000000 0.76052400 0.00000000 1.0
N N62 1 0.25000000 0.51052400 0.25000000 1.0
N N63 1 0.75000000 0.48947600 0.25000000 1.0
|
249 | 40,846 |
mp-541150
| -2.108862 | 0 |
BaMn4O8
| 0.058587 |
['Ba', 'Mn', 'O']
|
# generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09430791
_cell_length_b 7.09430791
_cell_length_c 7.09430791
_cell_angle_alpha 92.85074165
_cell_angle_beta 92.85074165
_cell_angle_gamma 154.22800500
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O8
_chemical_formula_sum 'Ba1 Mn4 O8'
_cell_volume 151.33283388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Mn Mn1 1 0.34916700 0.83550400 0.18467000 1
Mn Mn2 1 0.65083300 0.16449600 0.81533000 1
Mn Mn3 1 0.83550400 0.65083300 0.48633700 1
Mn Mn4 1 0.16449600 0.34916700 0.51366300 1
O O5 1 0.54237500 0.82968800 0.37206300 1
O O6 1 0.45762500 0.17031200 0.62793700 1
O O7 1 0.17031200 0.54237500 0.71268700 1
O O8 1 0.82968800 0.45762500 0.28731300 1
O O9 1 0.15097200 0.80636400 0.95733600 1
O O10 1 0.80636400 0.84902800 0.65539200 1
O O11 1 0.84902800 0.19363600 0.04266400 1
O O12 1 0.19363600 0.15097200 0.34460800 1
| 87 | 87 |
# generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78019600
_cell_length_b 9.78019600
_cell_length_c 3.16423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O8
_chemical_formula_sum 'Ba2 Mn8 O16'
_cell_volume 302.66566727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.33550350 0.84916650 0.50000000 1.0
Mn Mn3 1 0.66449650 0.15083350 0.50000000 1.0
Mn Mn4 1 0.65083350 0.83550350 0.00000000 1.0
Mn Mn5 1 0.34916650 0.16449650 0.00000000 1.0
Mn Mn6 1 0.83550350 0.34916650 0.00000000 1.0
Mn Mn7 1 0.16449650 0.65083350 0.00000000 1.0
Mn Mn8 1 0.15083350 0.33550350 0.50000000 1.0
Mn Mn9 1 0.84916650 0.66449650 0.50000000 1.0
O O10 1 0.32968800 0.04237500 0.50000000 1.0
O O11 1 0.67031200 0.95762500 0.50000000 1.0
O O12 1 0.54237500 0.17031200 0.00000000 1.0
O O13 1 0.45762500 0.82968800 0.00000000 1.0
O O14 1 0.80636400 0.15097200 0.00000000 1.0
O O15 1 0.34902800 0.30636400 0.50000000 1.0
O O16 1 0.19363600 0.84902800 0.00000000 1.0
O O17 1 0.65097200 0.69363600 0.50000000 1.0
O O18 1 0.82968800 0.54237500 0.00000000 1.0
O O19 1 0.17031200 0.45762500 0.00000000 1.0
O O20 1 0.04237500 0.67031200 0.50000000 1.0
O O21 1 0.95762500 0.32968800 0.50000000 1.0
O O22 1 0.30636400 0.65097200 0.50000000 1.0
O O23 1 0.84902800 0.80636400 0.00000000 1.0
O O24 1 0.69363600 0.34902800 0.50000000 1.0
O O25 1 0.15097200 0.19363600 0.00000000 1.0
|
250 | 43,695 |
mp-1220096
| -0.043844 | 0 |
NdTiFe11C
| 0.07187 |
['C', 'Fe', 'Nd', 'Ti']
|
# generated using pymatgen
data_NdTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95467300
_cell_length_b 6.52996819
_cell_length_c 6.52996819
_cell_angle_alpha 97.98396887
_cell_angle_beta 112.29525211
_cell_angle_gamma 67.70474789
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiFe11C
_chemical_formula_sum 'Nd1 Ti1 Fe11 C1'
_cell_volume 180.85874464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00670600 0.99329400 0.00670600 1
Ti Ti1 1 0.63349800 0.36650200 0.63349800 1
Fe Fe2 1 0.72487300 0.77512700 0.22487300 1
Fe Fe3 1 0.27691400 0.22308600 0.77691400 1
Fe Fe4 1 0.49777200 0.78082100 0.77636600 1
Fe Fe5 1 0.49777200 0.22363400 0.21917900 1
Fe Fe6 1 0.50013600 0.99750700 0.49902900 1
Fe Fe7 1 0.00138600 0.99750700 0.49902900 1
Fe Fe8 1 0.50013600 0.50097100 0.00249300 1
Fe Fe9 1 0.00138600 0.50097100 0.00249300 1
Fe Fe10 1 0.35841700 0.64158300 0.35841700 1
Fe Fe11 1 0.99976100 0.36028800 0.35981000 1
Fe Fe12 1 0.99976100 0.64019000 0.63971200 1
C C13 1 0.50148200 0.99851800 0.00148200 1
| 44 | 44 |
# generated using pymatgen
data_NdTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95467300
_cell_length_b 8.51923599
_cell_length_c 8.56946800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiFe11C
_chemical_formula_sum 'Nd2 Ti2 Fe22 C2'
_cell_volume 361.71748885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50670600 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00670600 0.00000000 1.0
Ti Ti2 1 0.50000000 0.13349800 0.50000000 1.0
Ti Ti3 1 0.00000000 0.63349800 0.00000000 1.0
Fe Fe4 1 0.00000000 0.72487300 0.50000000 1.0
Fe Fe5 1 0.00000000 0.27691400 0.50000000 1.0
Fe Fe6 1 0.50000000 0.99777250 0.77859350 1.0
Fe Fe7 1 0.50000000 0.99777250 0.22140650 1.0
Fe Fe8 1 0.74937500 0.75076100 0.74826800 1.0
Fe Fe9 1 0.25062500 0.75076100 0.74826800 1.0
Fe Fe10 1 0.74937500 0.75076100 0.25173200 1.0
Fe Fe11 1 0.25062500 0.75076100 0.25173200 1.0
Fe Fe12 1 0.50000000 0.85841700 0.50000000 1.0
Fe Fe13 1 0.00000000 0.99976100 0.36004900 1.0
Fe Fe14 1 0.00000000 0.99976100 0.63995100 1.0
Fe Fe15 1 0.50000000 0.22487300 0.00000000 1.0
Fe Fe16 1 0.50000000 0.77691400 0.00000000 1.0
Fe Fe17 1 0.00000000 0.49777250 0.27859350 1.0
Fe Fe18 1 0.00000000 0.49777250 0.72140650 1.0
Fe Fe19 1 0.24937500 0.25076100 0.24826800 1.0
Fe Fe20 1 0.75062500 0.25076100 0.24826800 1.0
Fe Fe21 1 0.24937500 0.25076100 0.75173200 1.0
Fe Fe22 1 0.75062500 0.25076100 0.75173200 1.0
Fe Fe23 1 0.00000000 0.35841700 0.00000000 1.0
Fe Fe24 1 0.50000000 0.49976100 0.86004900 1.0
Fe Fe25 1 0.50000000 0.49976100 0.13995100 1.0
C C26 1 0.00000000 0.50148200 0.50000000 1.0
C C27 1 0.50000000 0.00148200 0.00000000 1.0
|
251 | 11,981 |
mp-9676
| -0.500323 | 1.0602 |
K2NaGaAs2
| 0 |
['As', 'Ga', 'K', 'Na']
|
# generated using pymatgen
data_K2NaGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91038154
_cell_length_b 8.91038154
_cell_length_c 8.91038154
_cell_angle_alpha 136.14591670
_cell_angle_beta 135.12823514
_cell_angle_gamma 64.54550142
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaGaAs2
_chemical_formula_sum 'K4 Na2 Ga2 As4'
_cell_volume 340.98814972
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08218200 0.32705400 0.75512800 1
K K1 1 0.57192600 0.82705400 0.74487200 1
K K2 1 0.42807400 0.17294600 0.25512800 1
K K3 1 0.91781800 0.67294600 0.24487200 1
Na Na4 1 0.50000000 0.75000000 0.25000000 1
Na Na5 1 0.50000000 0.25000000 0.75000000 1
Ga Ga6 1 0.00000000 0.25000000 0.25000000 1
Ga Ga7 1 0.00000000 0.75000000 0.75000000 1
As As8 1 0.29693100 0.59481200 0.70211800 1
As As9 1 0.70306900 0.40518800 0.29788200 1
As As10 1 0.10730600 0.90518800 0.20211800 1
As As11 1 0.89269400 0.09481200 0.79788200 1
| 72 | 72 |
# generated using pymatgen
data_K2NaGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65473000
_cell_length_b 6.80128200
_cell_length_c 15.06773800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaGaAs2
_chemical_formula_sum 'K8 Na4 Ga4 As8'
_cell_volume 681.97629985
_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 0.25512800 0.17294600 1.0
K K1 1 0.00000000 0.74487200 0.17294600 1.0
K K2 1 0.50000000 0.75512800 0.32705400 1.0
K K3 1 0.00000000 0.24487200 0.32705400 1.0
K K4 1 0.00000000 0.75512800 0.67294600 1.0
K K5 1 0.50000000 0.24487200 0.67294600 1.0
K K6 1 0.00000000 0.25512800 0.82705400 1.0
K K7 1 0.50000000 0.74487200 0.82705400 1.0
Na Na8 1 0.25000000 0.50000000 0.00000000 1.0
Na Na9 1 0.75000000 0.50000000 0.00000000 1.0
Na Na10 1 0.75000000 0.00000000 0.50000000 1.0
Na Na11 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga12 1 0.75000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.25000000 0.00000000 0.00000000 1.0
Ga Ga14 1 0.25000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.75000000 0.50000000 0.50000000 1.0
As As16 1 0.00000000 0.70211850 0.40518750 1.0
As As17 1 0.50000000 0.79788150 0.09481250 1.0
As As18 1 0.00000000 0.20211850 0.09481250 1.0
As As19 1 0.50000000 0.29788150 0.40518750 1.0
As As20 1 0.50000000 0.20211850 0.90518750 1.0
As As21 1 0.00000000 0.29788150 0.59481250 1.0
As As22 1 0.50000000 0.70211850 0.59481250 1.0
As As23 1 0.00000000 0.79788150 0.90518750 1.0
|
252 | 31,254 |
mp-1224007
| -2.528745 | 2.7065 |
K2NaMo(OF)3
| 0.022132 |
['F', 'K', 'Mo', 'Na', 'O']
|
# generated using pymatgen
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11212771
_cell_length_b 6.05254955
_cell_length_c 6.01512595
_cell_angle_alpha 60.85936367
_cell_angle_beta 59.87280862
_cell_angle_gamma 59.26782771
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMo(OF)3
_chemical_formula_sum 'K2 Na1 Mo1 O3 F3'
_cell_volume 157.28562970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75933800 0.75933800 0.74066200 1
K K1 1 0.25933800 0.25933800 0.24066200 1
Na Na2 1 0.50347900 0.50347900 0.49652100 1
Mo Mo3 1 0.02084000 0.02084000 0.97916000 1
O O4 1 0.19519400 0.76716500 0.80480600 1
O O5 1 0.22546400 0.22546400 0.77453600 1
O O6 1 0.76716500 0.19519400 0.23283500 1
F F7 1 0.23822300 0.76728200 0.23271800 1
F F8 1 0.76367600 0.76367600 0.23632400 1
F F9 1 0.76728200 0.23822300 0.76177700 1
| 42 | 42 |
# generated using pymatgen
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42104400
_cell_length_b 8.59144800
_cell_length_c 8.69594400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMo(OF)3
_chemical_formula_sum 'K8 Na4 Mo4 O12 F12'
_cell_volume 629.14251859
_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 0.25000000 0.25000000 0.74066200 1.0
K K1 1 0.25000000 0.75000000 0.74066200 1.0
K K2 1 0.25000000 0.75000000 0.24066200 1.0
K K3 1 0.25000000 0.25000000 0.24066200 1.0
K K4 1 0.75000000 0.25000000 0.24066200 1.0
K K5 1 0.75000000 0.75000000 0.24066200 1.0
K K6 1 0.75000000 0.75000000 0.74066200 1.0
K K7 1 0.75000000 0.25000000 0.74066200 1.0
Na Na8 1 0.50000000 0.00000000 0.99652100 1.0
Na Na9 1 0.50000000 0.50000000 0.49652100 1.0
Na Na10 1 0.00000000 0.00000000 0.49652100 1.0
Na Na11 1 0.00000000 0.50000000 0.99652100 1.0
Mo Mo12 1 0.00000000 0.00000000 0.97916000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.47916000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.47916000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.97916000 1.0
O O16 1 0.28598550 0.00000000 0.51882050 1.0
O O17 1 0.00000000 0.00000000 0.77453600 1.0
O O18 1 0.71401450 0.00000000 0.51882050 1.0
O O19 1 0.28598550 0.50000000 0.01882050 1.0
O O20 1 0.00000000 0.50000000 0.27453600 1.0
O O21 1 0.71401450 0.50000000 0.01882050 1.0
O O22 1 0.78598550 0.00000000 0.01882050 1.0
O O23 1 0.50000000 0.00000000 0.27453600 1.0
O O24 1 0.21401450 0.00000000 0.01882050 1.0
O O25 1 0.78598550 0.50000000 0.51882050 1.0
O O26 1 0.50000000 0.50000000 0.77453600 1.0
O O27 1 0.21401450 0.50000000 0.51882050 1.0
F F28 1 0.50000000 0.26452950 0.99724750 1.0
F F29 1 0.50000000 0.00000000 0.73632400 1.0
F F30 1 0.50000000 0.73547050 0.99724750 1.0
F F31 1 0.50000000 0.76452950 0.49724750 1.0
F F32 1 0.50000000 0.50000000 0.23632400 1.0
F F33 1 0.50000000 0.23547050 0.49724750 1.0
F F34 1 0.00000000 0.26452950 0.49724750 1.0
F F35 1 0.00000000 0.00000000 0.23632400 1.0
F F36 1 0.00000000 0.73547050 0.49724750 1.0
F F37 1 0.00000000 0.76452950 0.99724750 1.0
F F38 1 0.00000000 0.50000000 0.73632400 1.0
F F39 1 0.00000000 0.23547050 0.99724750 1.0
|
253 | 44,797 |
mp-1293376
| -1.673588 | 0 |
FeRe(PbO3)2
| 0.078241 |
['Fe', 'O', 'Pb', 'Re']
|
# generated using pymatgen
data_FeRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68459619
_cell_length_b 5.68811421
_cell_length_c 5.68850180
_cell_angle_alpha 60.08041674
_cell_angle_beta 60.11504604
_cell_angle_gamma 90.15465703
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe(PbO3)2
_chemical_formula_sum 'Fe1 Re1 Pb2 O6'
_cell_volume 130.27037259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51008300 0.50981500 0.97996800 1
Re Re1 1 0.00427800 0.00442800 0.99133600 1
Pb Pb2 1 0.27715400 0.77785400 0.44534200 1
Pb Pb3 1 0.77788900 0.27695800 0.44517800 1
O O4 1 0.25092300 0.22910400 0.00966600 1
O O5 1 0.73918600 0.76116100 0.00995200 1
O O6 1 0.76107900 0.25056400 0.01020800 1
O O7 1 0.22874800 0.73937600 0.00986800 1
O O8 1 0.75866200 0.75856000 0.48361500 1
O O9 1 0.24399800 0.24417900 0.51086600 1
| 79 | 79 |
# generated using pymatgen
data_FeRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68635520
_cell_length_b 5.68635520
_cell_length_c 8.05766706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe(PbO3)2
_chemical_formula_sum 'Fe2 Re2 Pb4 O12'
_cell_volume 260.54172700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.51021700 1.0
Fe Fe1 1 0.50000000 0.50000000 0.01021700 1.0
Re Re2 1 0.50000000 0.50000000 0.50453300 1.0
Re Re3 1 0.00000000 0.00000000 0.00453300 1.0
Pb Pb4 1 0.00000000 0.50000000 0.77753000 1.0
Pb Pb5 1 0.50000000 0.00000000 0.77753000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.27753000 1.0
Pb Pb7 1 0.00000000 0.50000000 0.27753000 1.0
O O8 1 0.76586200 0.74431100 0.99536800 1.0
O O9 1 0.23413800 0.25568900 0.99536800 1.0
O O10 1 0.74431100 0.23413800 0.99536800 1.0
O O11 1 0.25568900 0.76586200 0.99536800 1.0
O O12 1 0.00000000 0.00000000 0.75839350 1.0
O O13 1 0.50000000 0.50000000 0.74476800 1.0
O O14 1 0.26586200 0.24431100 0.49536800 1.0
O O15 1 0.73413800 0.75568900 0.49536800 1.0
O O16 1 0.24431100 0.73413800 0.49536800 1.0
O O17 1 0.75568900 0.26586200 0.49536800 1.0
O O18 1 0.50000000 0.50000000 0.25839350 1.0
O O19 1 0.00000000 0.00000000 0.24476800 1.0
|
254 | 32,492 |
mp-998429
| -1.859758 | 1.8303 |
NiAgF3
| 0.025468 |
['Ag', 'F', 'Ni']
|
# generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314249
_cell_length_b 5.67314249
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.82498593
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgF3
_chemical_formula_sum 'Ni2 Ag2 F6'
_cell_volume 127.18444673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.74549900 0.25450100 0.75000000 1
Ag Ag3 1 0.25450100 0.74549900 0.25000000 1
F F4 1 0.62028500 0.37971500 0.45201800 1
F F5 1 0.37971500 0.62028500 0.95201800 1
F F6 1 0.62028500 0.37971500 0.04798200 1
F F7 1 0.37971500 0.62028500 0.54798200 1
F F8 1 0.06070800 0.93929200 0.75000000 1
F F9 1 0.93929200 0.06070800 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04885800
_cell_length_b 10.92898201
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgF3
_chemical_formula_sum 'Ni4 Ag4 F12'
_cell_volume 254.36889380
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.25450100 0.25000000 1.0
Ag Ag5 1 0.50000000 0.24549900 0.75000000 1.0
Ag Ag6 1 0.50000000 0.75450100 0.25000000 1.0
Ag Ag7 1 0.00000000 0.74549900 0.75000000 1.0
F F8 1 0.00000000 0.37971500 0.54798200 1.0
F F9 1 0.50000000 0.12028500 0.04798200 1.0
F F10 1 0.00000000 0.37971500 0.95201800 1.0
F F11 1 0.50000000 0.12028500 0.45201800 1.0
F F12 1 0.50000000 0.43929200 0.25000000 1.0
F F13 1 0.00000000 0.06070800 0.75000000 1.0
F F14 1 0.50000000 0.87971500 0.54798200 1.0
F F15 1 0.00000000 0.62028500 0.04798200 1.0
F F16 1 0.50000000 0.87971500 0.95201800 1.0
F F17 1 0.00000000 0.62028500 0.45201800 1.0
F F18 1 0.00000000 0.93929200 0.25000000 1.0
F F19 1 0.50000000 0.56070800 0.75000000 1.0
|
255 | 29,625 |
mp-1185393
| -0.590665 | 0 |
LiLuRh2
| 0.018547 |
['Li', 'Lu', 'Rh']
|
# generated using pymatgen
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48420816
_cell_length_b 4.48420816
_cell_length_c 4.48420816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuRh2
_chemical_formula_sum 'Li1 Lu1 Rh2'
_cell_volume 63.75911743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34162800
_cell_length_b 6.34162800
_cell_length_c 6.34162800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuRh2
_chemical_formula_sum 'Li4 Lu4 Rh8'
_cell_volume 255.03646929
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
256 | 10,094 |
mp-1179515
| -0.470876 | 0 |
Sc3RuC4
| 0 |
['C', 'Ru', 'Sc']
|
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81245692
_cell_length_b 6.81245692
_cell_length_c 6.66091297
_cell_angle_alpha 75.87343908
_cell_angle_beta 75.87343908
_cell_angle_gamma 38.57802452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc6 Ru2 C8'
_cell_volume 186.21123427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Sc Sc2 1 0.18890800 0.18890800 0.90752500 1
Sc Sc3 1 0.81109200 0.81109200 0.09247500 1
Sc Sc4 1 0.19060900 0.19060900 0.40598200 1
Sc Sc5 1 0.80939100 0.80939100 0.59401800 1
Ru Ru6 1 0.99972200 0.99972200 0.73825000 1
Ru Ru7 1 0.00027800 0.00027800 0.26175000 1
C C8 1 0.46930000 0.78787000 0.68540000 1
C C9 1 0.78787000 0.46930000 0.68540000 1
C C10 1 0.53070000 0.21213000 0.31460000 1
C C11 1 0.21213000 0.53070000 0.31460000 1
C C12 1 0.21166600 0.52933200 0.81442000 1
C C13 1 0.52933200 0.21166600 0.81442000 1
C C14 1 0.78833400 0.47066800 0.18558000 1
C C15 1 0.47066800 0.78833400 0.18558000 1
| 12 | 12 |
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86007001
_cell_length_b 4.50076400
_cell_length_c 6.66091297
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.98583105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc12 Ru4 C16'
_cell_volume 372.42246867
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.81109200 0.00000000 0.90752500 1.0
Sc Sc3 1 0.68890800 0.50000000 0.09247500 1.0
Sc Sc4 1 0.80939100 0.00000000 0.40598200 1.0
Sc Sc5 1 0.69060900 0.50000000 0.59401800 1.0
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc8 1 0.31109200 0.50000000 0.90752500 1.0
Sc Sc9 1 0.18890800 0.00000000 0.09247500 1.0
Sc Sc10 1 0.30939100 0.50000000 0.40598200 1.0
Sc Sc11 1 0.19060900 0.00000000 0.59401800 1.0
Ru Ru12 1 0.50027800 0.50000000 0.73825000 1.0
Ru Ru13 1 0.99972200 0.00000000 0.26175000 1.0
Ru Ru14 1 0.00027800 0.00000000 0.73825000 1.0
Ru Ru15 1 0.49972200 0.50000000 0.26175000 1.0
C C16 1 0.87141500 0.65928500 0.68540000 1.0
C C17 1 0.87141500 0.34071500 0.68540000 1.0
C C18 1 0.62858500 0.84071500 0.31460000 1.0
C C19 1 0.62858500 0.15928500 0.31460000 1.0
C C20 1 0.62950100 0.15883300 0.81442000 1.0
C C21 1 0.62950100 0.84116700 0.81442000 1.0
C C22 1 0.87049900 0.34116700 0.18558000 1.0
C C23 1 0.87049900 0.65883300 0.18558000 1.0
C C24 1 0.37141500 0.15928500 0.68540000 1.0
C C25 1 0.37141500 0.84071500 0.68540000 1.0
C C26 1 0.12858500 0.34071500 0.31460000 1.0
C C27 1 0.12858500 0.65928500 0.31460000 1.0
C C28 1 0.12950100 0.65883300 0.81442000 1.0
C C29 1 0.12950100 0.34116700 0.81442000 1.0
C C30 1 0.37049900 0.84116700 0.18558000 1.0
C C31 1 0.37049900 0.15883300 0.18558000 1.0
|
257 | 37,558 |
mp-1103290
| -0.306338 | 5.7238 |
Mg(BH4)2
| 0.043721 |
['B', 'H', 'Mg']
|
# generated using pymatgen
data_Mg(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27702362
_cell_length_b 4.27702362
_cell_length_c 5.36588300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BH4)2
_chemical_formula_sum 'Mg1 B2 H8'
_cell_volume 85.00709087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.66666700 0.33333300 0.79563300 1
B B2 1 0.33333300 0.66666700 0.20436700 1
H H3 1 0.36125400 0.18062700 0.70876500 1
H H4 1 0.81937300 0.63874600 0.70876500 1
H H5 1 0.81937300 0.18062700 0.70876500 1
H H6 1 0.63874600 0.81937300 0.29123500 1
H H7 1 0.18062700 0.36125400 0.29123500 1
H H8 1 0.18062700 0.81937300 0.29123500 1
H H9 1 0.66666700 0.33333300 0.02296500 1
H H10 1 0.33333300 0.66666700 0.97703500 1
| 164 | 164 |
# generated using pymatgen
data_Mg(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27702362
_cell_length_b 4.27702362
_cell_length_c 5.36588300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BH4)2
_chemical_formula_sum 'Mg1 B2 H8'
_cell_volume 85.00708578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.66666667 0.33333333 0.79563300 1.0
B B2 1 0.33333333 0.66666667 0.20436700 1.0
H H3 1 0.36125400 0.18062700 0.70876500 1.0
H H4 1 0.81937300 0.63874600 0.70876500 1.0
H H5 1 0.81937300 0.18062700 0.70876500 1.0
H H6 1 0.63874600 0.81937300 0.29123500 1.0
H H7 1 0.18062700 0.36125400 0.29123500 1.0
H H8 1 0.18062700 0.81937300 0.29123500 1.0
H H9 1 0.66666667 0.33333333 0.02296500 1.0
H H10 1 0.33333333 0.66666667 0.97703500 1.0
|
258 | 21,001 |
mp-1017981
| 0.001089 | 0 |
Hg
| 0.001089 |
['Hg']
|
# generated using pymatgen
data_Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40436145
_cell_length_b 3.40436145
_cell_length_c 3.40436145
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg
_chemical_formula_sum Hg1
_cell_volume 30.37281897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
| 229 | 229 |
# generated using pymatgen
data_Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93101800
_cell_length_b 3.93101800
_cell_length_c 3.93101800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg
_chemical_formula_sum Hg2
_cell_volume 60.74563791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
|
259 | 23,606 |
mp-1186338
| -0.4487 | 0 |
NdTmIn2
| 0.005068 |
['In', 'Nd', 'Tm']
|
# generated using pymatgen
data_NdTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37881138
_cell_length_b 5.37881138
_cell_length_c 5.37881138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmIn2
_chemical_formula_sum 'Nd1 Tm1 In2'
_cell_volume 110.03831888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_NdTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60678800
_cell_length_b 7.60678800
_cell_length_c 7.60678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmIn2
_chemical_formula_sum 'Nd4 Tm4 In8'
_cell_volume 440.15327604
_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 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
|
260 | 13,709 |
mp-12802
| -0.189439 | 0 |
AlCu3
| 0 |
['Al', 'Cu']
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.17438058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66656600 0.00000000 1
Al Al1 1 0.50000000 0.33343400 0.50000000 1
Cu Cu2 1 0.00000000 0.66755800 0.50000000 1
Cu Cu3 1 0.50000000 0.33244200 0.00000000 1
Cu Cu4 1 0.00000000 0.16571200 0.25099000 1
Cu Cu5 1 0.00000000 0.16571200 0.74901000 1
Cu Cu6 1 0.50000000 0.83428800 0.24901000 1
Cu Cu7 1 0.50000000 0.83428800 0.75099000 1
| 59 | 59 |
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.17438058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33343400 0.00000000 1.0
Al Al1 1 0.50000000 0.66656600 0.50000000 1.0
Cu Cu2 1 0.00000000 0.33244200 0.50000000 1.0
Cu Cu3 1 0.50000000 0.66755800 0.00000000 1.0
Cu Cu4 1 0.00000000 0.83428800 0.25099000 1.0
Cu Cu5 1 0.00000000 0.83428800 0.74901000 1.0
Cu Cu6 1 0.50000000 0.16571200 0.24901000 1.0
Cu Cu7 1 0.50000000 0.16571200 0.75099000 1.0
|
261 | 43,428 |
mp-763609
| -2.06226 | 0.7011 |
Li4Mn5O10
| 0.070068 |
['Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn5O10
_chemical_formula_sum 'Li4 Mn5 O10'
_cell_volume 206.04703680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56497500 0.87420700 0.20296000 1
Li Li1 1 0.42683900 0.30970500 0.20854600 1
Li Li2 1 0.41782100 0.47473600 0.58920000 1
Li Li3 1 0.42523600 0.07668800 0.80056400 1
Mn Mn4 1 0.99971900 0.00534000 0.00529900 1
Mn Mn5 1 0.00992600 0.59146200 0.19893700 1
Mn Mn6 1 0.97391100 0.80194400 0.59511800 1
Mn Mn7 1 0.98405000 0.19957900 0.39862800 1
Mn Mn8 1 0.98054900 0.40893000 0.80108800 1
O O9 1 0.81815300 0.66409800 0.01027900 1
O O10 1 0.20834800 0.97823400 0.21040700 1
O O11 1 0.80693200 0.85408400 0.39023900 1
O O12 1 0.21067700 0.32986100 0.01506000 1
O O13 1 0.77001600 0.22822400 0.21725100 1
O O14 1 0.19789400 0.51145200 0.38661600 1
O O15 1 0.78293200 0.45249100 0.57505600 1
O O16 1 0.19102400 0.72893000 0.76936600 1
O O17 1 0.17896000 0.15957000 0.60645900 1
O O18 1 0.79276000 0.08382200 0.81891200 1
| 1 | 1 |
# generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn5O10
_chemical_formula_sum 'Li4 Mn5 O10'
_cell_volume 206.04703668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56497500 0.87420700 0.20296000 1.0
Li Li1 1 0.42683900 0.30970500 0.20854600 1.0
Li Li2 1 0.41782100 0.47473600 0.58920000 1.0
Li Li3 1 0.42523600 0.07668800 0.80056400 1.0
Mn Mn4 1 0.99971900 0.00534000 0.00529900 1.0
Mn Mn5 1 0.00992600 0.59146200 0.19893700 1.0
Mn Mn6 1 0.97391100 0.80194400 0.59511800 1.0
Mn Mn7 1 0.98405000 0.19957900 0.39862800 1.0
Mn Mn8 1 0.98054900 0.40893000 0.80108800 1.0
O O9 1 0.81815300 0.66409800 0.01027900 1.0
O O10 1 0.20834800 0.97823400 0.21040700 1.0
O O11 1 0.80693200 0.85408400 0.39023900 1.0
O O12 1 0.21067700 0.32986100 0.01506000 1.0
O O13 1 0.77001600 0.22822400 0.21725100 1.0
O O14 1 0.19789400 0.51145200 0.38661600 1.0
O O15 1 0.78293200 0.45249100 0.57505600 1.0
O O16 1 0.19102400 0.72893000 0.76936600 1.0
O O17 1 0.17896000 0.15957000 0.60645900 1.0
O O18 1 0.79276000 0.08382200 0.81891200 1.0
|
262 | 17,463 |
mp-866116
| -0.394906 | 0 |
HoTaRu2
| 0 |
['Ho', 'Ta', 'Ru']
|
# generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61967002
_cell_length_b 4.61967002
_cell_length_c 4.61967002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaRu2
_chemical_formula_sum 'Ho1 Ta1 Ru2'
_cell_volume 69.71365757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53320000
_cell_length_b 6.53320000
_cell_length_c 6.53320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaRu2
_chemical_formula_sum 'Ho4 Ta4 Ru8'
_cell_volume 278.85462976
_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 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
263 | 6,868 |
mp-555358
| -1.620708 | 0 |
Ba2UCu2S5
| 0 |
['Ba', 'Cu', 'S', 'U']
|
# generated using pymatgen
data_Ba2UCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15702812
_cell_length_b 7.15702812
_cell_length_c 9.38315123
_cell_angle_alpha 65.06104129
_cell_angle_beta 65.06104129
_cell_angle_gamma 33.06880802
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2S5
_chemical_formula_sum 'Ba2 U1 Cu2 S5'
_cell_volume 235.52558590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17619500 0.17619500 0.29940000 1
Ba Ba1 1 0.82380500 0.82380500 0.70060000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.55361100 0.55361100 0.70336200 1
Cu Cu4 1 0.44638900 0.44638900 0.29663800 1
S S5 1 0.38980000 0.38980000 0.93653400 1
S S6 1 0.14410800 0.14410800 0.69448200 1
S S7 1 0.61020000 0.61020000 0.06346600 1
S S8 1 0.50000000 0.50000000 0.50000000 1
S S9 1 0.85589200 0.85589200 0.30551800 1
| 12 | 12 |
# generated using pymatgen
data_Ba2UCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.72215600
_cell_length_b 4.07365200
_cell_length_c 9.38315123
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.09369173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2S5
_chemical_formula_sum 'Ba4 U2 Cu4 S10'
_cell_volume 471.05117189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82380500 0.00000000 0.29940000 1.0
Ba Ba1 1 0.17619500 0.00000000 0.70060000 1.0
Ba Ba2 1 0.32380500 0.50000000 0.29940000 1.0
Ba Ba3 1 0.67619500 0.50000000 0.70060000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.94638900 0.50000000 0.70336200 1.0
Cu Cu7 1 0.05361100 0.50000000 0.29663800 1.0
Cu Cu8 1 0.44638900 0.00000000 0.70336200 1.0
Cu Cu9 1 0.55361100 0.00000000 0.29663800 1.0
S S10 1 0.11020000 0.50000000 0.93653400 1.0
S S11 1 0.85589200 0.00000000 0.69448200 1.0
S S12 1 0.88980000 0.50000000 0.06346600 1.0
S S13 1 0.00000000 0.50000000 0.50000000 1.0
S S14 1 0.14410800 0.00000000 0.30551800 1.0
S S15 1 0.61020000 0.00000000 0.93653400 1.0
S S16 1 0.35589200 0.50000000 0.69448200 1.0
S S17 1 0.38980000 0.00000000 0.06346600 1.0
S S18 1 0.50000000 0.00000000 0.50000000 1.0
S S19 1 0.64410800 0.50000000 0.30551800 1.0
|
264 | 39,969 |
mp-780883
| -2.528338 | 0.1125 |
Mn3(OF2)2
| 0.052488 |
['F', 'Mn', 'O']
|
# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80901395
_cell_length_b 5.80901395
_cell_length_c 7.14321147
_cell_angle_alpha 74.43463806
_cell_angle_beta 74.43463806
_cell_angle_gamma 76.71310696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF2)2
_chemical_formula_sum 'Mn6 O4 F8'
_cell_volume 220.43004839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66718800 0.66718800 0.83608700 1
Mn Mn1 1 0.34941200 0.34941200 0.67049100 1
Mn Mn2 1 0.65058800 0.65058800 0.32950900 1
Mn Mn3 1 0.33281200 0.33281200 0.16391300 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.57065900 0.57065900 0.62725900 1
O O7 1 0.24105800 0.24105800 0.96073100 1
O O8 1 0.75894200 0.75894200 0.03926900 1
O O9 1 0.42934100 0.42934100 0.37274100 1
F F10 1 0.63982400 0.02176200 0.67307100 1
F F11 1 0.97823800 0.36017600 0.32692900 1
F F12 1 0.87884300 0.87884300 0.30524300 1
F F13 1 0.12115700 0.12115700 0.69475700 1
F F14 1 0.36017600 0.97823800 0.32692900 1
F F15 1 0.02176200 0.63982400 0.67307100 1
F F16 1 0.69257300 0.30742700 0.00000000 1
F F17 1 0.30742700 0.69257300 0.00000000 1
| 12 | 12 |
# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11044201
_cell_length_b 7.20960600
_cell_length_c 7.14321147
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.01069388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF2)2
_chemical_formula_sum 'Mn12 O8 F16'
_cell_volume 440.86009718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.83281200 0.50000000 0.83608700 1.0
Mn Mn1 1 0.15058800 0.50000000 0.67049100 1.0
Mn Mn2 1 0.84941200 0.50000000 0.32950900 1.0
Mn Mn3 1 0.16718800 0.50000000 0.16391300 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.33281200 0.00000000 0.83608700 1.0
Mn Mn7 1 0.65058800 0.00000000 0.67049100 1.0
Mn Mn8 1 0.34941200 0.00000000 0.32950900 1.0
Mn Mn9 1 0.66718800 0.00000000 0.16391300 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.92934100 0.50000000 0.62725900 1.0
O O13 1 0.25894200 0.50000000 0.96073100 1.0
O O14 1 0.74105800 0.50000000 0.03926900 1.0
O O15 1 0.07065900 0.50000000 0.37274100 1.0
O O16 1 0.42934100 0.00000000 0.62725900 1.0
O O17 1 0.75894200 0.00000000 0.96073100 1.0
O O18 1 0.24105800 0.00000000 0.03926900 1.0
O O19 1 0.57065900 0.00000000 0.37274100 1.0
F F20 1 0.16920700 0.19096900 0.67307100 1.0
F F21 1 0.83079300 0.19096900 0.32692900 1.0
F F22 1 0.62115700 0.50000000 0.30524300 1.0
F F23 1 0.37884300 0.50000000 0.69475700 1.0
F F24 1 0.83079300 0.80903100 0.32692900 1.0
F F25 1 0.16920700 0.80903100 0.67307100 1.0
F F26 1 0.00000000 0.30742700 0.00000000 1.0
F F27 1 0.00000000 0.69257300 0.00000000 1.0
F F28 1 0.66920700 0.69096900 0.67307100 1.0
F F29 1 0.33079300 0.69096900 0.32692900 1.0
F F30 1 0.12115700 0.00000000 0.30524300 1.0
F F31 1 0.87884300 0.00000000 0.69475700 1.0
F F32 1 0.33079300 0.30903100 0.32692900 1.0
F F33 1 0.66920700 0.30903100 0.67307100 1.0
F F34 1 0.50000000 0.80742700 0.00000000 1.0
F F35 1 0.50000000 0.19257300 0.00000000 1.0
|
265 | 3,689 |
mp-1222671
| -0.289977 | 0 |
Li2CdIn
| 0 |
['Cd', 'In', 'Li']
|
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81214590
_cell_length_b 4.81214590
_cell_length_c 4.81214590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li2 Cd1 In1'
_cell_volume 78.79549023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| 216 | 216 |
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80540200
_cell_length_b 6.80540200
_cell_length_c 6.80540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li8 Cd4 In4'
_cell_volume 315.18196033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.25000000 1.0
In In12 1 0.00000000 0.00000000 0.50000000 1.0
In In13 1 0.00000000 0.50000000 0.00000000 1.0
In In14 1 0.50000000 0.00000000 0.00000000 1.0
In In15 1 0.50000000 0.50000000 0.50000000 1.0
|
266 | 11,491 |
mp-983229
| -0.499349 | 0 |
Pm2ZnRh
| 0 |
['Pm', 'Zn', 'Rh']
|
# generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08039535
_cell_length_b 5.08039535
_cell_length_c 5.08039535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnRh
_chemical_formula_sum 'Pm2 Zn1 Rh1'
_cell_volume 92.72087697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18476401
_cell_length_b 7.18476401
_cell_length_c 7.18476401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnRh
_chemical_formula_sum 'Pm8 Zn4 Rh4'
_cell_volume 370.88350883
_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
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 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
|
267 | 44,492 |
mvc-16811
| -1.994743 | 0.015 |
LiMn2O4
| 0.073554 |
['Li', 'Mn', 'O']
|
# generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98816600
_cell_length_b 5.06234500
_cell_length_c 5.27374758
_cell_angle_alpha 71.94884554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O4
_chemical_formula_sum 'Li1 Mn2 O4'
_cell_volume 75.85006307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.22690000 0.30823600 1
O O4 1 0.50000000 0.76566400 0.27829100 1
O O5 1 0.00000000 0.77310000 0.69176400 1
O O6 1 0.50000000 0.23433600 0.72170900 1
| 10 | 10 |
# generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06234500
_cell_length_b 2.98816600
_cell_length_c 5.27374758
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.05115446
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O4
_chemical_formula_sum 'Li1 Mn2 O4'
_cell_volume 75.85006313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.77310000 0.00000000 0.30823600 1.0
O O4 1 0.23433600 0.50000000 0.27829100 1.0
O O5 1 0.22690000 0.00000000 0.69176400 1.0
O O6 1 0.76566400 0.50000000 0.72170900 1.0
|
268 | 14,068 |
mp-1103015
| -0.114235 | 0 |
TmFe3
| 0 |
['Fe', 'Tm']
|
# generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052147
_cell_length_b 5.06052147
_cell_length_c 8.52890658
_cell_angle_alpha 72.74236852
_cell_angle_beta 72.74236852
_cell_angle_gamma 60.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe3
_chemical_formula_sum 'Tm3 Fe9'
_cell_volume 177.70877335
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.14190800 0.14190800 0.57427500 1
Tm Tm1 1 0.85809200 0.85809200 0.42572500 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.08217400 0.58173200 0.75436100 1
Fe Fe4 1 0.58173200 0.58173200 0.75436100 1
Fe Fe5 1 0.58173200 0.08217400 0.75436100 1
Fe Fe6 1 0.91782600 0.41826800 0.24563900 1
Fe Fe7 1 0.41826800 0.41826800 0.24563900 1
Fe Fe8 1 0.41826800 0.91782600 0.24563900 1
Fe Fe9 1 0.33269300 0.33269300 0.00192100 1
Fe Fe10 1 0.66730700 0.66730700 0.99807900 1
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1
| 166 | 166 |
# generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052173
_cell_length_b 5.06052173
_cell_length_c 24.03858600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe3
_chemical_formula_sum 'Tm9 Fe27'
_cell_volume 533.12633803
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.85809100 1.0
Tm Tm1 1 0.33333333 0.66666667 0.80857567 1.0
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.19142433 1.0
Tm Tm4 1 0.00000000 0.00000000 0.14190900 1.0
Tm Tm5 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm6 1 0.33333333 0.66666667 0.52475767 1.0
Tm Tm7 1 0.66666667 0.33333333 0.47524233 1.0
Tm Tm8 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe9 1 0.50014733 0.49985267 0.91811967 1.0
Fe Fe10 1 0.99970533 0.49985267 0.91811967 1.0
Fe Fe11 1 0.50014733 0.00029467 0.91811967 1.0
Fe Fe12 1 0.83318600 0.16681400 0.74854700 1.0
Fe Fe13 1 0.33362800 0.16681400 0.74854700 1.0
Fe Fe14 1 0.83318600 0.66637200 0.74854700 1.0
Fe Fe15 1 0.00000000 0.00000000 0.66730633 1.0
Fe Fe16 1 0.33333333 0.66666667 0.99936033 1.0
Fe Fe17 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe18 1 0.16681400 0.83318600 0.25145300 1.0
Fe Fe19 1 0.66637200 0.83318600 0.25145300 1.0
Fe Fe20 1 0.16681400 0.33362800 0.25145300 1.0
Fe Fe21 1 0.49985267 0.50014733 0.08188033 1.0
Fe Fe22 1 0.00029467 0.50014733 0.08188033 1.0
Fe Fe23 1 0.49985267 0.99970533 0.08188033 1.0
Fe Fe24 1 0.66666667 0.33333333 0.00063967 1.0
Fe Fe25 1 0.00000000 0.00000000 0.33269367 1.0
Fe Fe26 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe27 1 0.83348067 0.16651933 0.58478633 1.0
Fe Fe28 1 0.33303867 0.16651933 0.58478633 1.0
Fe Fe29 1 0.83348067 0.66696133 0.58478633 1.0
Fe Fe30 1 0.16651933 0.83348067 0.41521367 1.0
Fe Fe31 1 0.66696133 0.83348067 0.41521367 1.0
Fe Fe32 1 0.16651933 0.33303867 0.41521367 1.0
Fe Fe33 1 0.33333333 0.66666667 0.33397300 1.0
Fe Fe34 1 0.66666667 0.33333333 0.66602700 1.0
Fe Fe35 1 1.00000000 1.00000000 0.50000000 1.0
|
269 | 37,704 |
mp-1219188
| -0.735106 | 0 |
Sm2NiGe3
| 0.044361 |
['Ge', 'Ni', 'Sm']
|
# generated using pymatgen
data_Sm2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16399300
_cell_length_b 4.22180912
_cell_length_c 7.14678434
_cell_angle_alpha 89.99702521
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiGe3
_chemical_formula_sum 'Sm2 Ni1 Ge3'
_cell_volume 125.63749285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.99991400 0.00341600 1
Sm Sm1 1 0.00000000 0.49990500 0.49879500 1
Ni Ni2 1 0.50000000 0.00003000 0.32352800 1
Ge Ge3 1 0.50000000 0.49999200 0.83872100 1
Ge Ge4 1 0.50000000 0.50001000 0.18983300 1
Ge Ge5 1 0.50000000 0.99994900 0.64570800 1
| 25 | 25 |
# generated using pymatgen
data_Sm2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16399300
_cell_length_b 4.22180912
_cell_length_c 7.14678434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiGe3
_chemical_formula_sum 'Sm2 Ni1 Ge3'
_cell_volume 125.63749294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00341600 1.0
Sm Sm1 1 0.00000000 0.50000000 0.49879500 1.0
Ni Ni2 1 0.50000000 0.00000000 0.32352800 1.0
Ge Ge3 1 0.50000000 0.50000000 0.83872100 1.0
Ge Ge4 1 0.50000000 0.50000000 0.18983300 1.0
Ge Ge5 1 0.50000000 0.00000000 0.64570800 1.0
|
270 | 25,813 |
mp-159
| 0.00901 | 0 |
Nd
| 0.00901 |
['Nd']
|
# generated using pymatgen
data_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68816149
_cell_length_b 3.68816149
_cell_length_c 3.68816149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_chemical_formula_sum Nd1
_cell_volume 35.47437796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21584800
_cell_length_b 5.21584800
_cell_length_c 5.21584800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_chemical_formula_sum Nd4
_cell_volume 141.89751177
_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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
|
271 | 3,811 |
mp-2694
| -0.501039 | 0 |
LaAl2
| 0 |
['La', 'Al']
|
# generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75810346
_cell_length_b 5.75810346
_cell_length_c 5.75810346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl2
_chemical_formula_sum 'La2 Al4'
_cell_volume 134.99677476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.12500000 0.62500000 1
Al Al3 1 0.62500000 0.62500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
| 227 | 227 |
# generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14318801
_cell_length_b 8.14318801
_cell_length_c 8.14318801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl2
_chemical_formula_sum 'La8 Al16'
_cell_volume 539.98710036
_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
La La0 1 0.25000000 0.25000000 0.75000000 1.0
La La1 1 0.50000000 0.00000000 0.00000000 1.0
La La2 1 0.25000000 0.75000000 0.25000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
La La4 1 0.75000000 0.25000000 0.25000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
La La6 1 0.75000000 0.75000000 0.75000000 1.0
La La7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.37500000 0.37500000 0.12500000 1.0
Al Al9 1 0.12500000 0.87500000 0.87500000 1.0
Al Al10 1 0.37500000 0.62500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.12500000 1.0
Al Al12 1 0.37500000 0.87500000 0.62500000 1.0
Al Al13 1 0.12500000 0.37500000 0.37500000 1.0
Al Al14 1 0.37500000 0.12500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.62500000 1.0
Al Al16 1 0.87500000 0.37500000 0.62500000 1.0
Al Al17 1 0.62500000 0.87500000 0.37500000 1.0
Al Al18 1 0.87500000 0.62500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.62500000 1.0
Al Al20 1 0.87500000 0.87500000 0.12500000 1.0
Al Al21 1 0.62500000 0.37500000 0.87500000 1.0
Al Al22 1 0.87500000 0.12500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.12500000 1.0
|
272 | 31,249 |
mp-1223095
| -3.16795 | 2.1281 |
La2Ti3(BiO6)2
| 0.021385 |
['Bi', 'La', 'O', 'Ti']
|
# generated using pymatgen
data_La2Ti3(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.90068440
_cell_length_b 16.90008588
_cell_length_c 3.85163982
_cell_angle_alpha 83.46570732
_cell_angle_beta 83.44801663
_cell_angle_gamma 13.08627606
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti3(BiO6)2
_chemical_formula_sum 'La2 Ti3 Bi2 O12'
_cell_volume 247.44219003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56233800 0.57010600 0.43766200 1
La La1 1 0.42989400 0.43766200 0.57010600 1
Ti Ti2 1 0.00515100 0.99484900 0.99484900 1
Ti Ti3 1 0.87083600 0.87166500 0.12916400 1
Ti Ti4 1 0.12833500 0.12916400 0.87166500 1
Bi Bi5 1 0.71155200 0.71170500 0.28844800 1
Bi Bi6 1 0.28829500 0.28844800 0.71170500 1
O O7 1 0.88450200 0.88330600 0.61601300 1
O O8 1 0.38398700 0.38382100 0.11549800 1
O O9 1 0.11669400 0.11549800 0.38382100 1
O O10 1 0.61617900 0.61601300 0.88330600 1
O O11 1 0.94346500 0.93893500 0.05653500 1
O O12 1 0.06106500 0.05653500 0.93893500 1
O O13 1 0.74993900 0.75006100 0.75006100 1
O O14 1 0.24993900 0.25006100 0.25006100 1
O O15 1 0.81737200 0.81761400 0.18262800 1
O O16 1 0.18238600 0.18262800 0.81761400 1
O O17 1 0.04435400 0.95564600 0.48328100 1
O O18 1 0.51671900 0.48328100 0.95564600 1
| 42 | 42 |
# generated using pymatgen
data_La2Ti3(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44332600
_cell_length_b 5.45075400
_cell_length_c 33.35898400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti3(BiO6)2
_chemical_formula_sum 'La8 Ti12 Bi8 O48'
_cell_volume 989.76876103
_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 0.50388400 0.00000000 0.06622200 1.0
La La1 1 0.00388400 0.00000000 0.43377800 1.0
La La2 1 0.00388400 0.00000000 0.56622200 1.0
La La3 1 0.50388400 0.00000000 0.93377800 1.0
La La4 1 0.00388400 0.50000000 0.06622200 1.0
La La5 1 0.50388400 0.50000000 0.43377800 1.0
La La6 1 0.50388400 0.50000000 0.56622200 1.0
La La7 1 0.00388400 0.50000000 0.93377800 1.0
Ti Ti8 1 0.99484900 0.00000000 0.00000000 1.0
Ti Ti9 1 0.50041450 0.00000000 0.37125050 1.0
Ti Ti10 1 0.00041450 0.00000000 0.12874950 1.0
Ti Ti11 1 0.49484900 0.00000000 0.50000000 1.0
Ti Ti12 1 0.00041450 0.00000000 0.87125050 1.0
Ti Ti13 1 0.50041450 0.00000000 0.62874950 1.0
Ti Ti14 1 0.49484900 0.50000000 0.00000000 1.0
Ti Ti15 1 0.00041450 0.50000000 0.37125050 1.0
Ti Ti16 1 0.50041450 0.50000000 0.12874950 1.0
Ti Ti17 1 0.99484900 0.50000000 0.50000000 1.0
Ti Ti18 1 0.50041450 0.50000000 0.87125050 1.0
Ti Ti19 1 0.00041450 0.50000000 0.62874950 1.0
Bi Bi20 1 0.50007650 0.00000000 0.21162850 1.0
Bi Bi21 1 0.00007650 0.00000000 0.28837150 1.0
Bi Bi22 1 0.00007650 0.00000000 0.71162850 1.0
Bi Bi23 1 0.50007650 0.00000000 0.78837150 1.0
Bi Bi24 1 0.00007650 0.50000000 0.21162850 1.0
Bi Bi25 1 0.50007650 0.50000000 0.28837150 1.0
Bi Bi26 1 0.50007650 0.50000000 0.71162850 1.0
Bi Bi27 1 0.00007650 0.50000000 0.78837150 1.0
O O28 1 0.74965950 0.25025750 0.38390400 1.0
O O29 1 0.74965950 0.74974250 0.38390400 1.0
O O30 1 0.74965950 0.75025750 0.11609600 1.0
O O31 1 0.74965950 0.24974250 0.11609600 1.0
O O32 1 0.49773500 0.00000000 0.44120000 1.0
O O33 1 0.99773500 0.00000000 0.05880000 1.0
O O34 1 0.75006100 0.25000000 0.25000000 1.0
O O35 1 0.75006100 0.75000000 0.25000000 1.0
O O36 1 0.50012100 0.00000000 0.31749300 1.0
O O37 1 0.00012100 0.00000000 0.18250700 1.0
O O38 1 0.71946350 0.76381750 0.00000000 1.0
O O39 1 0.71946350 0.23618250 0.00000000 1.0
O O40 1 0.24965950 0.25025750 0.88390400 1.0
O O41 1 0.24965950 0.74974250 0.88390400 1.0
O O42 1 0.24965950 0.75025750 0.61609600 1.0
O O43 1 0.24965950 0.24974250 0.61609600 1.0
O O44 1 0.99773500 0.00000000 0.94120000 1.0
O O45 1 0.49773500 0.00000000 0.55880000 1.0
O O46 1 0.25006100 0.25000000 0.75000000 1.0
O O47 1 0.25006100 0.75000000 0.75000000 1.0
O O48 1 0.00012100 0.00000000 0.81749300 1.0
O O49 1 0.50012100 0.00000000 0.68250700 1.0
O O50 1 0.21946350 0.76381750 0.50000000 1.0
O O51 1 0.21946350 0.23618250 0.50000000 1.0
O O52 1 0.24965950 0.75025750 0.38390400 1.0
O O53 1 0.24965950 0.24974250 0.38390400 1.0
O O54 1 0.24965950 0.25025750 0.11609600 1.0
O O55 1 0.24965950 0.74974250 0.11609600 1.0
O O56 1 0.99773500 0.50000000 0.44120000 1.0
O O57 1 0.49773500 0.50000000 0.05880000 1.0
O O58 1 0.25006100 0.75000000 0.25000000 1.0
O O59 1 0.25006100 0.25000000 0.25000000 1.0
O O60 1 0.00012100 0.50000000 0.31749300 1.0
O O61 1 0.50012100 0.50000000 0.18250700 1.0
O O62 1 0.21946350 0.26381750 0.00000000 1.0
O O63 1 0.21946350 0.73618250 0.00000000 1.0
O O64 1 0.74965950 0.75025750 0.88390400 1.0
O O65 1 0.74965950 0.24974250 0.88390400 1.0
O O66 1 0.74965950 0.25025750 0.61609600 1.0
O O67 1 0.74965950 0.74974250 0.61609600 1.0
O O68 1 0.49773500 0.50000000 0.94120000 1.0
O O69 1 0.99773500 0.50000000 0.55880000 1.0
O O70 1 0.75006100 0.75000000 0.75000000 1.0
O O71 1 0.75006100 0.25000000 0.75000000 1.0
O O72 1 0.50012100 0.50000000 0.81749300 1.0
O O73 1 0.00012100 0.50000000 0.68250700 1.0
O O74 1 0.71946350 0.26381750 0.50000000 1.0
O O75 1 0.71946350 0.73618250 0.50000000 1.0
|
273 | 22,299 |
mp-19086
| -2.051543 | 0.5262 |
BaCoO2
| 0.00247 |
['Ba', 'Co', 'O']
|
# generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO2
_chemical_formula_sum 'Ba3 Co3 O6'
_cell_volume 208.83583834
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.65329300 0.00000000 0.83333300 1
Ba Ba1 1 0.00000000 0.65329300 0.16666700 1
Ba Ba2 1 0.34670700 0.34670700 0.50000000 1
Co Co3 1 0.40124500 0.40124500 0.00000000 1
Co Co4 1 0.00000000 0.59875500 0.66666700 1
Co Co5 1 0.59875500 0.00000000 0.33333300 1
O O6 1 0.12804700 0.43078000 0.87088200 1
O O7 1 0.56922000 0.69726800 0.20421500 1
O O8 1 0.30273200 0.87195300 0.53754800 1
O O9 1 0.69726800 0.56922000 0.79578500 1
O O10 1 0.43078000 0.12804700 0.12911800 1
O O11 1 0.87195300 0.30273200 0.46245200 1
| 152 | 152 |
# generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO2
_chemical_formula_sum 'Ba3 Co3 O6'
_cell_volume 208.83583598
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.65329300 0.00000000 0.83333333 1.0
Ba Ba1 1 0.00000000 0.65329300 0.16666667 1.0
Ba Ba2 1 0.34670700 0.34670700 0.50000000 1.0
Co Co3 1 0.40124500 0.40124500 0.00000000 1.0
Co Co4 1 0.00000000 0.59875500 0.66666667 1.0
Co Co5 1 0.59875500 0.00000000 0.33333333 1.0
O O6 1 0.12804700 0.43078000 0.87088200 1.0
O O7 1 0.56922000 0.69726700 0.20421533 1.0
O O8 1 0.30273300 0.87195300 0.53754867 1.0
O O9 1 0.69726700 0.56922000 0.79578467 1.0
O O10 1 0.43078000 0.12804700 0.12911800 1.0
O O11 1 0.87195300 0.30273300 0.46245133 1.0
|
274 | 31,429 |
mp-754556
| -0.974297 | 0.7191 |
Nb3N5
| 0.021783 |
['N', 'Nb']
|
# generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422313
_cell_length_b 5.56422313
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.75032708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3N5
_chemical_formula_sum 'Nb6 N10'
_cell_volume 212.32911322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86981500 0.13018500 0.94083400 1
Nb Nb1 1 0.86981500 0.13018500 0.55916600 1
Nb Nb2 1 0.79546000 0.20454000 0.25000000 1
Nb Nb3 1 0.20454000 0.79546000 0.75000000 1
Nb Nb4 1 0.13018500 0.86981500 0.05916600 1
Nb Nb5 1 0.13018500 0.86981500 0.44083400 1
N N6 1 0.69011000 0.30989000 0.42593600 1
N N7 1 0.95252800 0.04747200 0.12042400 1
N N8 1 0.95252800 0.04747200 0.37957600 1
N N9 1 0.69011000 0.30989000 0.07406400 1
N N10 1 0.76556400 0.23443600 0.75000000 1
N N11 1 0.04747200 0.95252800 0.87957600 1
N N12 1 0.30989000 0.69011000 0.57406400 1
N N13 1 0.30989000 0.69011000 0.92593600 1
N N14 1 0.23443600 0.76556400 0.25000000 1
N N15 1 0.04747200 0.95252800 0.62042400 1
| 63 | 63 |
# generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91996600
_cell_length_b 10.41519000
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3N5
_chemical_formula_sum 'Nb12 N20'
_cell_volume 424.65822642
_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 0.00000000 0.13018500 0.44083400 1.0
Nb Nb1 1 0.00000000 0.13018500 0.05916600 1.0
Nb Nb2 1 0.00000000 0.20454000 0.75000000 1.0
Nb Nb3 1 0.50000000 0.29546000 0.25000000 1.0
Nb Nb4 1 0.50000000 0.36981500 0.55916600 1.0
Nb Nb5 1 0.50000000 0.36981500 0.94083400 1.0
Nb Nb6 1 0.50000000 0.63018500 0.44083400 1.0
Nb Nb7 1 0.50000000 0.63018500 0.05916600 1.0
Nb Nb8 1 0.50000000 0.70454000 0.75000000 1.0
Nb Nb9 1 0.00000000 0.79546000 0.25000000 1.0
Nb Nb10 1 0.00000000 0.86981500 0.55916600 1.0
Nb Nb11 1 0.00000000 0.86981500 0.94083400 1.0
N N12 1 0.00000000 0.30989000 0.92593600 1.0
N N13 1 0.00000000 0.04747200 0.62042400 1.0
N N14 1 0.00000000 0.04747200 0.87957600 1.0
N N15 1 0.00000000 0.30989000 0.57406400 1.0
N N16 1 0.00000000 0.23443600 0.25000000 1.0
N N17 1 0.50000000 0.45252800 0.37957600 1.0
N N18 1 0.50000000 0.19011000 0.07406400 1.0
N N19 1 0.50000000 0.19011000 0.42593600 1.0
N N20 1 0.50000000 0.26556400 0.75000000 1.0
N N21 1 0.50000000 0.45252800 0.12042400 1.0
N N22 1 0.50000000 0.80989000 0.92593600 1.0
N N23 1 0.50000000 0.54747200 0.62042400 1.0
N N24 1 0.50000000 0.54747200 0.87957600 1.0
N N25 1 0.50000000 0.80989000 0.57406400 1.0
N N26 1 0.50000000 0.73443600 0.25000000 1.0
N N27 1 0.00000000 0.95252800 0.37957600 1.0
N N28 1 0.00000000 0.69011000 0.07406400 1.0
N N29 1 0.00000000 0.69011000 0.42593600 1.0
N N30 1 0.00000000 0.76556400 0.75000000 1.0
N N31 1 0.00000000 0.95252800 0.12042400 1.0
|
275 | 16,370 |
mp-569696
| -0.496764 | 0 |
La(AlGa)2
| 0 |
['Al', 'Ga', 'La']
|
# generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36078419
_cell_length_b 6.36078419
_cell_length_c 6.36078419
_cell_angle_alpha 140.54238208
_cell_angle_beta 140.54238208
_cell_angle_gamma 57.03068746
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGa)2
_chemical_formula_sum 'La1 Al2 Ga2'
_cell_volume 103.07453665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.61430100 0.61430100 0.00000000 1
Ga Ga4 1 0.38569900 0.38569900 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29440200
_cell_length_b 4.29440200
_cell_length_c 11.17830600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGa)2
_chemical_formula_sum 'La2 Al4 Ga4'
_cell_volume 206.14907316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.75000000 1.0
Al Al3 1 0.00000000 0.50000000 0.75000000 1.0
Al Al4 1 0.00000000 0.50000000 0.25000000 1.0
Al Al5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.88569900 1.0
Ga Ga7 1 0.00000000 0.00000000 0.61430100 1.0
Ga Ga8 1 0.00000000 0.00000000 0.38569900 1.0
Ga Ga9 1 0.50000000 0.50000000 0.11430100 1.0
|
276 | 40,115 |
mp-1185121
| -0.298629 | 0 |
LaZn3
| 0.054624 |
['La', 'Zn']
|
# generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn3
_chemical_formula_sum 'La2 Zn6'
_cell_volume 169.80165866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
La La1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.85718400 0.71436700 0.75000000 1
Zn Zn3 1 0.28563300 0.14281600 0.75000000 1
Zn Zn4 1 0.85718400 0.14281600 0.75000000 1
Zn Zn5 1 0.14281600 0.28563300 0.25000000 1
Zn Zn6 1 0.71436700 0.85718400 0.25000000 1
Zn Zn7 1 0.14281600 0.85718400 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn3
_chemical_formula_sum 'La2 Zn6'
_cell_volume 169.80165715
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
La La1 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn2 1 0.85718350 0.71436700 0.75000000 1.0
Zn Zn3 1 0.28563300 0.14281650 0.75000000 1.0
Zn Zn4 1 0.85718350 0.14281650 0.75000000 1.0
Zn Zn5 1 0.14281650 0.28563300 0.25000000 1.0
Zn Zn6 1 0.71436700 0.85718350 0.25000000 1.0
Zn Zn7 1 0.14281650 0.85718350 0.25000000 1.0
|
277 | 43,374 |
mp-755142
| -3.569738 | 3.3784 |
La2MgO4
| 0.069898 |
['La', 'Mg', 'O']
|
# generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83200331
_cell_length_b 6.83200331
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87345129
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgO4
_chemical_formula_sum 'La4 Mg2 O8'
_cell_volume 197.07404828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13767700 0.86232300 0.48703700 1
La La1 1 0.36232300 0.63767700 0.98703700 1
La La2 1 0.63767700 0.36232300 0.01296300 1
La La3 1 0.86232300 0.13767700 0.51296300 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.73502600 0.76497400 0.25000000 1
O O7 1 0.17903400 0.82096600 0.06330400 1
O O8 1 0.32096600 0.67903400 0.56330400 1
O O9 1 0.23502600 0.26497400 0.25000000 1
O O10 1 0.76497400 0.73502600 0.75000000 1
O O11 1 0.82096600 0.17903400 0.93669600 1
O O12 1 0.67903400 0.32096600 0.43669600 1
O O13 1 0.26497400 0.23502600 0.75000000 1
| 64 | 64 |
# generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57143400
_cell_length_b 12.47654600
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgO4
_chemical_formula_sum 'La8 Mg4 O16'
_cell_volume 394.14809656
_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 0.86232300 0.48703700 1.0
La La1 1 0.00000000 0.63767700 0.98703700 1.0
La La2 1 0.50000000 0.86232300 0.01296300 1.0
La La3 1 0.50000000 0.63767700 0.51296300 1.0
La La4 1 0.50000000 0.36232300 0.48703700 1.0
La La5 1 0.50000000 0.13767700 0.98703700 1.0
La La6 1 0.00000000 0.36232300 0.01296300 1.0
La La7 1 0.00000000 0.13767700 0.51296300 1.0
Mg Mg8 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.25000000 0.51497400 0.25000000 1.0
O O13 1 0.00000000 0.82096600 0.06330400 1.0
O O14 1 0.00000000 0.67903400 0.56330400 1.0
O O15 1 0.75000000 0.51497400 0.25000000 1.0
O O16 1 0.75000000 0.98502600 0.75000000 1.0
O O17 1 0.50000000 0.67903400 0.93669600 1.0
O O18 1 0.50000000 0.82096600 0.43669600 1.0
O O19 1 0.25000000 0.98502600 0.75000000 1.0
O O20 1 0.75000000 0.01497400 0.25000000 1.0
O O21 1 0.50000000 0.32096600 0.06330400 1.0
O O22 1 0.50000000 0.17903400 0.56330400 1.0
O O23 1 0.25000000 0.01497400 0.25000000 1.0
O O24 1 0.25000000 0.48502600 0.75000000 1.0
O O25 1 0.00000000 0.17903400 0.93669600 1.0
O O26 1 0.00000000 0.32096600 0.43669600 1.0
O O27 1 0.75000000 0.48502600 0.75000000 1.0
|
278 | 38,332 |
mp-25405
| -2.155606 | 0.1784 |
LiCuPO4F
| 0.045485 |
['Cu', 'F', 'Li', 'O', 'P']
|
# generated using pymatgen
data_LiCuPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700100
_cell_length_b 5.25454724
_cell_length_c 7.25386293
_cell_angle_alpha 105.06756767
_cell_angle_beta 108.90846961
_cell_angle_gamma 98.11191525
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4F
_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'
_cell_volume 176.71309046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43298300 0.07664300 0.80882900 1
Li Li1 1 0.56701700 0.92335700 0.19117100 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.88361600 0.55182100 0.24109000 1
P P5 1 0.11638400 0.44817900 0.75891000 1
O O6 1 0.17091600 0.28692000 0.91409100 1
O O7 1 0.32253000 0.35464900 0.65380900 1
O O8 1 0.67747000 0.64535100 0.34619100 1
O O9 1 0.81272300 0.35208300 0.60380700 1
O O10 1 0.82908400 0.71308000 0.08590900 1
O O11 1 0.18727700 0.64791700 0.39619300 1
O O12 1 0.21756800 0.75933500 0.87708400 1
O O13 1 0.78243200 0.24066500 0.12291600 1
F F14 1 0.67922500 0.87871200 0.74710300 1
F F15 1 0.32077500 0.12128800 0.25289700 1
| 2 | 2 |
# generated using pymatgen
data_LiCuPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700100
_cell_length_b 5.25454724
_cell_length_c 7.25386293
_cell_angle_alpha 105.06756767
_cell_angle_beta 108.90846961
_cell_angle_gamma 98.11191525
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4F
_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'
_cell_volume 176.71309032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43298300 0.07664300 0.80882900 1.0
Li Li1 1 0.56701700 0.92335700 0.19117100 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.88361600 0.55182100 0.24109000 1.0
P P5 1 0.11638400 0.44817900 0.75891000 1.0
O O6 1 0.17091600 0.28692000 0.91409100 1.0
O O7 1 0.32253000 0.35464900 0.65380900 1.0
O O8 1 0.67747000 0.64535100 0.34619100 1.0
O O9 1 0.81272300 0.35208300 0.60380700 1.0
O O10 1 0.82908400 0.71308000 0.08590900 1.0
O O11 1 0.18727700 0.64791700 0.39619300 1.0
O O12 1 0.21756800 0.75933500 0.87708400 1.0
O O13 1 0.78243200 0.24066500 0.12291600 1.0
F F14 1 0.67922500 0.87871200 0.74710300 1.0
F F15 1 0.32077500 0.12128800 0.25289700 1.0
|
279 | 17,665 |
mp-1209526
| -0.904448 | 0 |
PrBPt2
| 0 |
['B', 'Pr', 'Pt']
|
# generated using pymatgen
data_PrBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52203560
_cell_length_b 5.52203560
_cell_length_c 7.99395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt2
_chemical_formula_sum 'Pr3 B3 Pt6'
_cell_volume 211.10120013
_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
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.50000000 0.16666700 1
Pr Pr2 1 0.50000000 0.50000000 0.83333300 1
B B3 1 0.50000000 0.00000000 0.00000000 1
B B4 1 0.00000000 0.50000000 0.66666700 1
B B5 1 0.50000000 0.50000000 0.33333300 1
Pt Pt6 1 0.15286300 0.30572500 0.50000000 1
Pt Pt7 1 0.69427500 0.84713700 0.16666700 1
Pt Pt8 1 0.84713700 0.69427500 0.50000000 1
Pt Pt9 1 0.30572500 0.15286300 0.16666700 1
Pt Pt10 1 0.15286300 0.84713700 0.83333300 1
Pt Pt11 1 0.84713700 0.15286300 0.83333300 1
| 180 | 180 |
# generated using pymatgen
data_PrBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52203560
_cell_length_b 5.52203560
_cell_length_c 7.99395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt2
_chemical_formula_sum 'Pr3 B3 Pt6'
_cell_volume 211.10118971
_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
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.16666667 1.0
Pr Pr2 1 0.50000000 0.50000000 0.83333333 1.0
B B3 1 0.50000000 0.00000000 0.00000000 1.0
B B4 1 0.00000000 0.50000000 0.66666667 1.0
B B5 1 0.50000000 0.50000000 0.33333333 1.0
Pt Pt6 1 0.15286250 0.30572500 0.50000000 1.0
Pt Pt7 1 0.69427500 0.84713750 0.16666667 1.0
Pt Pt8 1 0.84713750 0.69427500 0.50000000 1.0
Pt Pt9 1 0.30572500 0.15286250 0.16666667 1.0
Pt Pt10 1 0.15286250 0.84713750 0.83333333 1.0
Pt Pt11 1 0.84713750 0.15286250 0.83333333 1.0
|
280 | 11,610 |
mp-1186508
| -0.545607 | 0 |
Pm2InSn
| 0 |
['In', 'Pm', 'Sn']
|
# generated using pymatgen
data_Pm2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45782208
_cell_length_b 5.45782208
_cell_length_c 5.45782208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2InSn
_chemical_formula_sum 'Pm2 In1 Sn1'
_cell_volume 114.95903855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Pm2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71852601
_cell_length_b 7.71852601
_cell_length_c 7.71852601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2InSn
_chemical_formula_sum 'Pm8 In4 Sn4'
_cell_volume 459.83615536
_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
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
281 | 38,274 |
mp-1247173
| -1.139962 | 0 |
Mg2Mn3AlS8
| 0.04581 |
['Al', 'Mg', 'Mn', 'S']
|
# generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26267359
_cell_length_b 7.26231183
_cell_length_c 7.26287138
_cell_angle_alpha 60.26905681
_cell_angle_beta 60.26852324
_cell_angle_gamma 60.27086084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3AlS8
_chemical_formula_sum 'Mg2 Mn3 Al1 S8'
_cell_volume 272.52455041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87506300 0.87507700 0.87508400 1
Mg Mg1 1 0.12494700 0.12492900 0.12492200 1
Mn Mn2 1 0.49995200 0.49999000 0.99998600 1
Mn Mn3 1 0.00005300 0.50002400 0.49995500 1
Mn Mn4 1 0.49999200 0.99997000 0.50007400 1
Al Al5 1 0.50000500 0.49999900 0.49998700 1
S S6 1 0.73851000 0.73848400 0.73846500 1
S S7 1 0.26397000 0.26403200 0.71354200 1
S S8 1 0.26397500 0.71353800 0.26404100 1
S S9 1 0.71354900 0.26400700 0.26400500 1
S S10 1 0.73602100 0.28647000 0.73594900 1
S S11 1 0.28644500 0.73599300 0.73598700 1
S S12 1 0.26148700 0.26151100 0.26154700 1
S S13 1 0.73603400 0.73597200 0.28645700 1
| 166 | 166 |
# generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29215625
_cell_length_b 7.29215625
_cell_length_c 17.75339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3AlS8
_chemical_formula_sum 'Mg6 Mn9 Al3 S24'
_cell_volume 817.56813277
_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
Mg Mg0 1 0.33333333 0.66666667 0.54173133 1.0
Mg Mg1 1 0.33333333 0.66666667 0.79160200 1.0
Mg Mg2 1 0.00000000 0.00000000 0.87506467 1.0
Mg Mg3 1 0.00000000 0.00000000 0.12493533 1.0
Mg Mg4 1 0.66666667 0.33333333 0.20839800 1.0
Mg Mg5 1 0.66666667 0.33333333 0.45826867 1.0
Mn Mn6 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn9 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn10 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn11 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn12 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.50000000 0.50000000 0.00000000 1.0
Al Al15 1 0.33333333 0.66666667 0.16666667 1.0
Al Al16 1 1.00000000 1.00000000 0.50000000 1.0
Al Al17 1 0.66666667 0.33333333 0.83333333 1.0
S S18 1 0.33333333 0.66666667 0.40514300 1.0
S S19 1 0.18348133 0.36696267 0.08050467 1.0
S S20 1 0.18348133 0.81651867 0.08050467 1.0
S S21 1 0.63303733 0.81651867 0.08050467 1.0
S S22 1 0.48318533 0.51681467 0.25282867 1.0
S S23 1 0.03362933 0.51681467 0.25282867 1.0
S S24 1 0.33333333 0.66666667 0.92819033 1.0
S S25 1 0.48318533 0.96637067 0.25282867 1.0
S S26 1 0.00000000 0.00000000 0.73847633 1.0
S S27 1 0.85014800 0.70029600 0.41383800 1.0
S S28 1 0.85014800 0.14985200 0.41383800 1.0
S S29 1 0.29970400 0.14985200 0.41383800 1.0
S S30 1 0.14985200 0.85014800 0.58616200 1.0
S S31 1 0.70029600 0.85014800 0.58616200 1.0
S S32 1 0.00000000 0.00000000 0.26152367 1.0
S S33 1 0.14985200 0.29970400 0.58616200 1.0
S S34 1 0.66666667 0.33333333 0.07180967 1.0
S S35 1 0.51681467 0.03362933 0.74717133 1.0
S S36 1 0.51681467 0.48318533 0.74717133 1.0
S S37 1 0.96637067 0.48318533 0.74717133 1.0
S S38 1 0.81651867 0.18348133 0.91949533 1.0
S S39 1 0.36696267 0.18348133 0.91949533 1.0
S S40 1 0.66666667 0.33333333 0.59485700 1.0
S S41 1 0.81651867 0.63303733 0.91949533 1.0
|
282 | 21,741 |
mp-1223096
| -0.088597 | 0 |
La2TiCo16
| 0.002111 |
['Co', 'La', 'Ti']
|
# generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38763665
_cell_length_b 6.38763701
_cell_length_c 6.38763665
_cell_angle_alpha 83.14700373
_cell_angle_beta 83.14700736
_cell_angle_gamma 83.14700373
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCo16
_chemical_formula_sum 'La2 Ti1 Co16'
_cell_volume 255.45298766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65464100 0.65464100 0.65464100 1
La La1 1 0.35134700 0.35134700 0.35134700 1
Ti Ti2 1 0.09300500 0.09300500 0.09300500 1
Co Co3 1 0.71177900 0.99820300 0.28741400 1
Co Co4 1 0.99820300 0.28741400 0.71177900 1
Co Co5 1 0.28741400 0.71177900 0.99820300 1
Co Co6 1 0.99820300 0.71177900 0.28741400 1
Co Co7 1 0.71177900 0.28741400 0.99820300 1
Co Co8 1 0.28741400 0.99820300 0.71177900 1
Co Co9 1 0.99820900 0.50516400 0.99820900 1
Co Co10 1 0.50516400 0.99820900 0.99820900 1
Co Co11 1 0.99820900 0.99820900 0.50516400 1
Co Co12 1 0.34331500 0.34331500 0.85238900 1
Co Co13 1 0.34331500 0.85238900 0.34331500 1
Co Co14 1 0.85238900 0.34331500 0.34331500 1
Co Co15 1 0.65885200 0.65885200 0.14585100 1
Co Co16 1 0.65885200 0.14585100 0.65885200 1
Co Co17 1 0.14585100 0.65885200 0.65885200 1
Co Co18 1 0.90205900 0.90205900 0.90205900 1
| 160 | 160 |
# generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47741993
_cell_length_b 8.47741993
_cell_length_c 12.31329300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCo16
_chemical_formula_sum 'La6 Ti3 Co48'
_cell_volume 766.35895844
_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
La La0 1 0.33333333 0.66666667 0.32130767 1.0
La La1 1 0.33333333 0.66666667 0.01801367 1.0
La La2 1 0.00000000 0.00000000 0.65464100 1.0
La La3 1 0.00000000 0.00000000 0.35134700 1.0
La La4 1 0.66666667 0.33333333 0.98797433 1.0
La La5 1 0.66666667 0.33333333 0.68468033 1.0
Ti Ti6 1 0.33333333 0.66666667 0.75967167 1.0
Ti Ti7 1 0.00000000 0.00000000 0.09300500 1.0
Ti Ti8 1 0.66666667 0.33333333 0.42633833 1.0
Co Co9 1 0.37931367 0.04505133 0.33246533 1.0
Co Co10 1 0.66573767 0.62068633 0.33246533 1.0
Co Co11 1 0.95494867 0.33426233 0.33246533 1.0
Co Co12 1 0.66573767 0.04505133 0.33246533 1.0
Co Co13 1 0.37931367 0.33426233 0.33246533 1.0
Co Co14 1 0.95494867 0.62068633 0.33246533 1.0
Co Co15 1 0.49768167 0.50231833 0.50052733 1.0
Co Co16 1 0.00463667 0.50231833 0.50052733 1.0
Co Co17 1 0.49768167 0.99536333 0.50052733 1.0
Co Co18 1 0.16364200 0.32728400 0.17967300 1.0
Co Co19 1 0.16364200 0.83635800 0.17967300 1.0
Co Co20 1 0.67271600 0.83635800 0.17967300 1.0
Co Co21 1 0.50433367 0.00866733 0.15451833 1.0
Co Co22 1 0.50433367 0.49566633 0.15451833 1.0
Co Co23 1 0.99133267 0.49566633 0.15451833 1.0
Co Co24 1 0.33333333 0.66666667 0.56872567 1.0
Co Co25 1 0.04598033 0.37838467 0.66579867 1.0
Co Co26 1 0.33240433 0.95401967 0.66579867 1.0
Co Co27 1 0.62161533 0.66759567 0.66579867 1.0
Co Co28 1 0.33240433 0.37838467 0.66579867 1.0
Co Co29 1 0.04598033 0.66759567 0.66579867 1.0
Co Co30 1 0.62161533 0.95401967 0.66579867 1.0
Co Co31 1 0.16434833 0.83565167 0.83386067 1.0
Co Co32 1 0.67130333 0.83565167 0.83386067 1.0
Co Co33 1 0.16434833 0.32869667 0.83386067 1.0
Co Co34 1 0.83030867 0.66061733 0.51300633 1.0
Co Co35 1 0.83030867 0.16969133 0.51300633 1.0
Co Co36 1 0.33938267 0.16969133 0.51300633 1.0
Co Co37 1 0.17100033 0.34200067 0.48785167 1.0
Co Co38 1 0.17100033 0.82899967 0.48785167 1.0
Co Co39 1 0.65799933 0.82899967 0.48785167 1.0
Co Co40 1 0.00000000 0.00000000 0.90205900 1.0
Co Co41 1 0.71264700 0.71171800 0.99913200 1.0
Co Co42 1 0.99907100 0.28735300 0.99913200 1.0
Co Co43 1 0.28828200 0.00092900 0.99913200 1.0
Co Co44 1 0.99907100 0.71171800 0.99913200 1.0
Co Co45 1 0.71264700 0.00092900 0.99913200 1.0
Co Co46 1 0.28828200 0.28735300 0.99913200 1.0
Co Co47 1 0.83101500 0.16898500 0.16719400 1.0
Co Co48 1 0.33797000 0.16898500 0.16719400 1.0
Co Co49 1 0.83101500 0.66203000 0.16719400 1.0
Co Co50 1 0.49697533 0.99395067 0.84633967 1.0
Co Co51 1 0.49697533 0.50302467 0.84633967 1.0
Co Co52 1 0.00604933 0.50302467 0.84633967 1.0
Co Co53 1 0.83766700 0.67533400 0.82118500 1.0
Co Co54 1 0.83766700 0.16233300 0.82118500 1.0
Co Co55 1 0.32466600 0.16233300 0.82118500 1.0
Co Co56 1 0.66666667 0.33333333 0.23539233 1.0
|
283 | 27,888 |
mp-571249
| 0.01368 | 0 |
Tb
| 0.01368 |
['Tb']
|
# generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb6
_cell_volume 192.34359701
_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
Tb Tb0 1 0.66666700 0.33333300 0.91673800 1
Tb Tb1 1 0.00000000 0.00000000 0.25000000 1
Tb Tb2 1 0.66666700 0.33333300 0.58326200 1
Tb Tb3 1 0.33333300 0.66666700 0.41673800 1
Tb Tb4 1 0.00000000 0.00000000 0.75000000 1
Tb Tb5 1 0.33333300 0.66666700 0.08326200 1
| 194 | 194 |
# generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb6
_cell_volume 192.34358279
_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
Tb Tb0 1 0.66666667 0.33333333 0.91673800 1.0
Tb Tb1 1 0.00000000 0.00000000 0.25000000 1.0
Tb Tb2 1 0.66666667 0.33333333 0.58326200 1.0
Tb Tb3 1 0.33333333 0.66666667 0.41673800 1.0
Tb Tb4 1 0.00000000 0.00000000 0.75000000 1.0
Tb Tb5 1 0.33333333 0.66666667 0.08326200 1.0
|
284 | 5,461 |
mp-864734
| -0.68879 | 0 |
HfInPd2
| 0 |
['Hf', 'In', 'Pd']
|
# generated using pymatgen
data_HfInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66526144
_cell_length_b 4.66526144
_cell_length_c 4.66526144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInPd2
_chemical_formula_sum 'Hf1 In1 Pd2'
_cell_volume 71.79810165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_HfInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59767600
_cell_length_b 6.59767600
_cell_length_c 6.59767600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInPd2
_chemical_formula_sum 'Hf4 In4 Pd8'
_cell_volume 287.19240667
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
285 | 25,632 |
mp-1187348
| -0.874713 | 0 |
TbHoRh2
| 0.008994 |
['Ho', 'Rh', 'Tb']
|
# generated using pymatgen
data_TbHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85094768
_cell_length_b 4.85094768
_cell_length_c 4.85094768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoRh2
_chemical_formula_sum 'Tb1 Ho1 Rh2'
_cell_volume 80.71695573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_TbHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86027600
_cell_length_b 6.86027600
_cell_length_c 6.86027600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoRh2
_chemical_formula_sum 'Tb4 Ho4 Rh8'
_cell_volume 322.86782283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
286 | 1,795 |
mp-23353
| -0.445614 | 0.8462 |
Cu2HgI4
| 0 |
['Cu', 'Hg', 'I']
|
# generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67149480
_cell_length_b 7.67149480
_cell_length_c 7.67149480
_cell_angle_alpha 132.28374580
_cell_angle_beta 132.28374580
_cell_angle_gamma 69.78124876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2HgI4
_chemical_formula_sum 'Cu2 Hg1 I4'
_cell_volume 242.33915790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1
I I3 1 0.63317600 0.63317600 0.53460500 1
I I4 1 0.90142900 0.36682400 0.00000000 1
I I5 1 0.09857100 0.09857100 0.46539500 1
I I6 1 0.36682400 0.90142900 0.00000000 1
| 121 | 121 |
# generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20583000
_cell_length_b 6.20583000
_cell_length_c 12.58501800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2HgI4
_chemical_formula_sum 'Cu4 Hg2 I8'
_cell_volume 484.67831521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
Hg Hg4 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.50000000 1.0
I I6 1 0.73269750 0.26730250 0.63412650 1.0
I I7 1 0.76730250 0.76730250 0.86587350 1.0
I I8 1 0.26730250 0.73269750 0.63412650 1.0
I I9 1 0.23269750 0.23269750 0.86587350 1.0
I I10 1 0.23269750 0.76730250 0.13412650 1.0
I I11 1 0.26730250 0.26730250 0.36587350 1.0
I I12 1 0.76730250 0.23269750 0.13412650 1.0
I I13 1 0.73269750 0.73269750 0.36587350 1.0
|
287 | 10,268 |
mp-2090
| -0.06793 | 0 |
FeCo
| 0 |
['Fe', 'Co']
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.98978739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.98978739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
|
288 | 4,670 |
mp-1217476
| -1.112019 | 0 |
TbSi2IrRh
| 0 |
['Ir', 'Rh', 'Si', 'Tb']
|
# generated using pymatgen
data_TbSi2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77133918
_cell_length_b 5.77133918
_cell_length_c 5.77133918
_cell_angle_alpha 138.58121937
_cell_angle_beta 138.58121937
_cell_angle_gamma 60.01399015
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2IrRh
_chemical_formula_sum 'Tb1 Si2 Ir1 Rh1'
_cell_volume 83.26902141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.62160900 0.62160900 0.00000000 1
Si Si2 1 0.37839100 0.37839100 0.00000000 1
Ir Ir3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| 119 | 119 |
# generated using pymatgen
data_TbSi2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08181600
_cell_length_b 4.08181600
_cell_length_c 9.99554801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2IrRh
_chemical_formula_sum 'Tb2 Si4 Ir2 Rh2'
_cell_volume 166.53804319
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.50000000 0.50000000 0.87839100 1.0
Si Si3 1 0.00000000 0.00000000 0.62160900 1.0
Si Si4 1 0.00000000 0.00000000 0.37839100 1.0
Si Si5 1 0.50000000 0.50000000 0.12160900 1.0
Ir Ir6 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
|
289 | 29,279 |
mp-1232213
| -1.855261 | 0.2214 |
YSe2
| 0.017414 |
['Se', 'Y']
|
# generated using pymatgen
data_YSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57296362
_cell_length_b 7.57296362
_cell_length_c 7.57296362
_cell_angle_alpha 148.64465785
_cell_angle_beta 135.74353051
_cell_angle_gamma 55.23723701
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSe2
_chemical_formula_sum 'Y2 Se4'
_cell_volume 156.68113517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84969900 0.84969900 0.00000000 1
Y Y1 1 0.15030100 0.15030100 0.00000000 1
Se Se2 1 0.70699800 0.20699800 0.50000000 1
Se Se3 1 0.29300200 0.79300200 0.50000000 1
Se Se4 1 0.78810400 0.50000000 0.28810400 1
Se Se5 1 0.21189600 0.50000000 0.71189600 1
| 71 | 71 |
# generated using pymatgen
data_YSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09281200
_cell_length_b 5.70518000
_cell_length_c 13.42009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSe2
_chemical_formula_sum 'Y4 Se8'
_cell_volume 313.36227054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.15030100 1.0
Y Y1 1 0.50000000 0.50000000 0.34969900 1.0
Y Y2 1 0.50000000 0.50000000 0.65030100 1.0
Y Y3 1 0.00000000 0.00000000 0.84969900 1.0
Se Se4 1 0.50000000 0.00000000 0.29300200 1.0
Se Se5 1 0.00000000 0.50000000 0.20699800 1.0
Se Se6 1 0.50000000 0.78810400 0.00000000 1.0
Se Se7 1 0.50000000 0.21189600 0.00000000 1.0
Se Se8 1 0.00000000 0.50000000 0.79300200 1.0
Se Se9 1 0.50000000 0.00000000 0.70699800 1.0
Se Se10 1 0.00000000 0.28810400 0.50000000 1.0
Se Se11 1 0.00000000 0.71189600 0.50000000 1.0
|
290 | 33,626 |
mp-1186713
| 0.03037 | 0 |
Pr3Dy
| 0.03037 |
['Dy', 'Pr']
|
# generated using pymatgen
data_Pr3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37239941
_cell_length_b 7.37239941
_cell_length_c 6.03207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Dy
_chemical_formula_sum 'Pr6 Dy2'
_cell_volume 283.93225955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16748700 0.33497300 0.25000000 1
Pr Pr1 1 0.66502700 0.83251300 0.25000000 1
Pr Pr2 1 0.16748700 0.83251300 0.25000000 1
Pr Pr3 1 0.83251300 0.66502700 0.75000000 1
Pr Pr4 1 0.33497300 0.16748700 0.75000000 1
Pr Pr5 1 0.83251300 0.16748700 0.75000000 1
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_Pr3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37239941
_cell_length_b 7.37239941
_cell_length_c 6.03207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Dy
_chemical_formula_sum 'Pr6 Dy2'
_cell_volume 283.93224465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16748650 0.33497300 0.25000000 1.0
Pr Pr1 1 0.66502700 0.83251350 0.25000000 1.0
Pr Pr2 1 0.16748650 0.83251350 0.25000000 1.0
Pr Pr3 1 0.83251350 0.66502700 0.75000000 1.0
Pr Pr4 1 0.33497300 0.16748650 0.75000000 1.0
Pr Pr5 1 0.83251350 0.16748650 0.75000000 1.0
Dy Dy6 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy7 1 0.66666667 0.33333333 0.25000000 1.0
|
291 | 4,211 |
mp-1226069
| -0.301105 | 0 |
Co3SiMo2
| 0 |
['Co', 'Mo', 'Si']
|
# generated using pymatgen
data_Co3SiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76879558
_cell_length_b 4.76879558
_cell_length_c 7.40046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SiMo2
_chemical_formula_sum 'Co6 Si2 Mo4'
_cell_volume 145.74940340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82871400 0.17128600 0.25000000 1
Co Co1 1 0.82871400 0.65742800 0.25000000 1
Co Co2 1 0.34257200 0.17128600 0.25000000 1
Co Co3 1 0.17128600 0.82871400 0.75000000 1
Co Co4 1 0.17128600 0.34257200 0.75000000 1
Co Co5 1 0.65742800 0.82871400 0.75000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Si Si7 1 0.00000000 0.00000000 0.00000000 1
Mo Mo8 1 0.33333300 0.66666700 0.43265600 1
Mo Mo9 1 0.66666700 0.33333300 0.56734400 1
Mo Mo10 1 0.66666700 0.33333300 0.93265600 1
Mo Mo11 1 0.33333300 0.66666700 0.06734400 1
| 194 | 194 |
# generated using pymatgen
data_Co3SiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76879558
_cell_length_b 4.76879558
_cell_length_c 7.40046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SiMo2
_chemical_formula_sum 'Co6 Si2 Mo4'
_cell_volume 145.74939472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82871400 0.17128600 0.25000000 1.0
Co Co1 1 0.82871400 0.65742800 0.25000000 1.0
Co Co2 1 0.34257200 0.17128600 0.25000000 1.0
Co Co3 1 0.17128600 0.82871400 0.75000000 1.0
Co Co4 1 0.17128600 0.34257200 0.75000000 1.0
Co Co5 1 0.65742800 0.82871400 0.75000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo8 1 0.33333333 0.66666667 0.43265600 1.0
Mo Mo9 1 0.66666667 0.33333333 0.56734400 1.0
Mo Mo10 1 0.66666667 0.33333333 0.93265600 1.0
Mo Mo11 1 0.33333333 0.66666667 0.06734400 1.0
|
292 | 36,156 |
mp-1208115
| -1.965253 | 2.3775 |
V2NO5
| 0.037641 |
['N', 'O', 'V']
|
# generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11195907
_cell_length_b 6.11195907
_cell_length_c 11.65516338
_cell_angle_alpha 88.10304150
_cell_angle_beta 88.10304150
_cell_angle_gamma 34.89316059
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NO5
_chemical_formula_sum 'V4 N2 O10'
_cell_volume 248.91443885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77912400 0.77912400 0.33900600 1
V V1 1 0.22087600 0.22087600 0.66099400 1
V V2 1 0.93001300 0.93001300 0.65799900 1
V V3 1 0.06998700 0.06998700 0.34200100 1
N N4 1 0.54469800 0.54469800 0.98153100 1
N N5 1 0.45530200 0.45530200 0.01846900 1
O O6 1 0.39238100 0.39238100 0.62799100 1
O O7 1 0.60761900 0.60761900 0.37200900 1
O O8 1 0.20270800 0.20270800 0.79729200 1
O O9 1 0.79729200 0.79729200 0.20270800 1
O O10 1 0.92217800 0.92217800 0.39887500 1
O O11 1 0.07782200 0.07782200 0.60112500 1
O O12 1 0.75855200 0.75855200 0.62548700 1
O O13 1 0.24144800 0.24144800 0.37451300 1
O O14 1 0.93893600 0.93893600 0.79442400 1
O O15 1 0.06106400 0.06106400 0.20557600 1
| 12 | 12 |
# generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66158000
_cell_length_b 3.66493200
_cell_length_c 11.65516338
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.98846846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NO5
_chemical_formula_sum 'V8 N4 O20'
_cell_volume 497.82887782
_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 0.77912400 0.00000000 0.66099400 1.0
V V1 1 0.72087600 0.50000000 0.33900600 1.0
V V2 1 0.93001300 0.00000000 0.34200100 1.0
V V3 1 0.56998700 0.50000000 0.65799900 1.0
V V4 1 0.27912400 0.50000000 0.66099400 1.0
V V5 1 0.22087600 0.00000000 0.33900600 1.0
V V6 1 0.43001300 0.50000000 0.34200100 1.0
V V7 1 0.06998700 0.00000000 0.65799900 1.0
N N8 1 0.54469800 0.00000000 0.01846900 1.0
N N9 1 0.95530200 0.50000000 0.98153100 1.0
N N10 1 0.04469800 0.50000000 0.01846900 1.0
N N11 1 0.45530200 0.00000000 0.98153100 1.0
O O12 1 0.89238100 0.50000000 0.37200900 1.0
O O13 1 0.60761900 0.00000000 0.62799100 1.0
O O14 1 0.70270800 0.50000000 0.20270800 1.0
O O15 1 0.79729200 0.00000000 0.79729200 1.0
O O16 1 0.92217800 0.00000000 0.60112500 1.0
O O17 1 0.57782200 0.50000000 0.39887500 1.0
O O18 1 0.75855200 0.00000000 0.37451300 1.0
O O19 1 0.74144800 0.50000000 0.62548700 1.0
O O20 1 0.93893600 0.00000000 0.20557600 1.0
O O21 1 0.56106400 0.50000000 0.79442400 1.0
O O22 1 0.39238100 0.00000000 0.37200900 1.0
O O23 1 0.10761900 0.50000000 0.62799100 1.0
O O24 1 0.20270800 0.00000000 0.20270800 1.0
O O25 1 0.29729200 0.50000000 0.79729200 1.0
O O26 1 0.42217800 0.50000000 0.60112500 1.0
O O27 1 0.07782200 0.00000000 0.39887500 1.0
O O28 1 0.25855200 0.50000000 0.37451300 1.0
O O29 1 0.24144800 0.00000000 0.62548700 1.0
O O30 1 0.43893600 0.50000000 0.20557600 1.0
O O31 1 0.06106400 0.00000000 0.79442400 1.0
|
293 | 25,319 |
mp-23206
| -0.312472 | 0 |
BiPd
| 0.00836 |
['Bi', 'Pd']
|
# generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85224100
_cell_length_b 5.73430900
_cell_length_c 5.75015261
_cell_angle_alpha 78.89815893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPd
_chemical_formula_sum 'Bi8 Pd8'
_cell_volume 351.13628233
_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
Bi Bi0 1 0.28720200 0.11313800 0.84859200 1
Bi Bi1 1 0.78720200 0.88686200 0.15140800 1
Bi Bi2 1 0.29249600 0.64054800 0.39682700 1
Bi Bi3 1 0.79249600 0.35945200 0.60317300 1
Bi Bi4 1 0.50903700 0.11669700 0.34357200 1
Bi Bi5 1 0.00903700 0.88330300 0.65642800 1
Bi Bi6 1 0.50492900 0.64930400 0.89465200 1
Bi Bi7 1 0.00492900 0.35069600 0.10534800 1
Pd Pd8 1 0.55926900 0.17045400 0.82403900 1
Pd Pd9 1 0.05926900 0.82954600 0.17596100 1
Pd Pd10 1 0.56651900 0.59765600 0.40863800 1
Pd Pd11 1 0.06651900 0.40234400 0.59136200 1
Pd Pd12 1 0.73534600 0.84265700 0.66777500 1
Pd Pd13 1 0.23534600 0.15734300 0.33222500 1
Pd Pd14 1 0.73030400 0.40626600 0.08783100 1
Pd Pd15 1 0.23030400 0.59373400 0.91216900 1
| 4 | 4 |
# generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73430900
_cell_length_b 10.85224100
_cell_length_c 5.75015261
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.10184107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPd
_chemical_formula_sum 'Bi8 Pd8'
_cell_volume 351.13628221
_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
Bi Bi0 1 0.88686200 0.71279800 0.84859200 1.0
Bi Bi1 1 0.11313800 0.21279800 0.15140800 1.0
Bi Bi2 1 0.35945200 0.70750400 0.39682700 1.0
Bi Bi3 1 0.64054800 0.20750400 0.60317300 1.0
Bi Bi4 1 0.88330300 0.49096300 0.34357200 1.0
Bi Bi5 1 0.11669700 0.99096300 0.65642800 1.0
Bi Bi6 1 0.35069600 0.49507100 0.89465200 1.0
Bi Bi7 1 0.64930400 0.99507100 0.10534800 1.0
Pd Pd8 1 0.82954600 0.44073100 0.82403900 1.0
Pd Pd9 1 0.17045400 0.94073100 0.17596100 1.0
Pd Pd10 1 0.40234400 0.43348100 0.40863800 1.0
Pd Pd11 1 0.59765600 0.93348100 0.59136200 1.0
Pd Pd12 1 0.15734300 0.26465400 0.66777500 1.0
Pd Pd13 1 0.84265700 0.76465400 0.33222500 1.0
Pd Pd14 1 0.59373400 0.26969600 0.08783100 1.0
Pd Pd15 1 0.40626600 0.76969600 0.91216900 1.0
|
294 | 42,638 |
mp-1187320
| 0.038913 | 0 |
Tb5Mg
| 0.067352 |
['Mg', 'Tb']
|
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31809284
_cell_length_b 9.31809284
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76660774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb5 Mg1'
_cell_volume 185.32066598
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00148400 0.99851600 0.00000000 1
Tb Tb1 1 0.67109400 0.32890600 0.00000000 1
Tb Tb2 1 0.33228600 0.66771400 0.00000000 1
Tb Tb3 1 0.55458200 0.44541800 0.50000000 1
Tb Tb4 1 0.88498500 0.11501500 0.50000000 1
Mg Mg5 1 0.22223900 0.77776100 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59320400
_cell_length_b 18.28650600
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb10 Mg2'
_cell_volume 370.64133203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99851600 0.00000000 1.0
Tb Tb1 1 0.50000000 0.82890600 0.00000000 1.0
Tb Tb2 1 0.00000000 0.66771400 0.00000000 1.0
Tb Tb3 1 0.50000000 0.94541800 0.50000000 1.0
Tb Tb4 1 0.50000000 0.61501500 0.50000000 1.0
Tb Tb5 1 0.50000000 0.49851600 0.00000000 1.0
Tb Tb6 1 0.00000000 0.32890600 0.00000000 1.0
Tb Tb7 1 0.50000000 0.16771400 0.00000000 1.0
Tb Tb8 1 0.00000000 0.44541800 0.50000000 1.0
Tb Tb9 1 0.00000000 0.11501500 0.50000000 1.0
Mg Mg10 1 0.00000000 0.77776100 0.50000000 1.0
Mg Mg11 1 0.50000000 0.27776100 0.50000000 1.0
|
295 | 21,470 |
mp-866009
| -0.497251 | 0 |
DyZrRu2
| 0.001464 |
['Dy', 'Ru', 'Zr']
|
# generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71905530
_cell_length_b 4.71905530
_cell_length_c 4.71905530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrRu2
_chemical_formula_sum 'Dy1 Zr1 Ru2'
_cell_volume 74.31050295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67375201
_cell_length_b 6.67375201
_cell_length_c 6.67375201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrRu2
_chemical_formula_sum 'Dy4 Zr4 Ru8'
_cell_volume 297.24201272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
296 | 16,693 |
mp-1219358
| -0.394496 | 0 |
ScAlFe
| 0 |
['Al', 'Fe', 'Sc']
|
# generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293962
_cell_length_b 5.20775335
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55063236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlFe
_chemical_formula_sum 'Sc4 Al4 Fe4'
_cell_volume 192.28743245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66597300 0.33297200 0.55177300 1
Sc Sc1 1 0.34009600 0.67005800 0.42432300 1
Sc Sc2 1 0.34009600 0.67005800 0.07567700 1
Sc Sc3 1 0.66597300 0.33297200 0.94822700 1
Al Al4 1 0.98519600 0.99258900 0.48574100 1
Al Al5 1 0.98519600 0.99258900 0.01425900 1
Al Al6 1 0.17704400 0.34225900 0.75000000 1
Al Al7 1 0.17702500 0.83477400 0.75000000 1
Fe Fe8 1 0.66686900 0.83343600 0.75000000 1
Fe Fe9 1 0.82456200 0.64308700 0.25000000 1
Fe Fe10 1 0.82457500 0.18149800 0.25000000 1
Fe Fe11 1 0.34739300 0.17370800 0.25000000 1
| 38 | 38 |
# generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20775335
_cell_length_b 8.82354948
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlFe
_chemical_formula_sum 'Sc8 Al8 Fe8'
_cell_volume 384.57486485
_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
Sc Sc0 1 0.50000000 0.16699900 0.19822700 1.0
Sc Sc1 1 0.50000000 0.82993750 0.32567700 1.0
Sc Sc2 1 0.50000000 0.82993750 0.67432300 1.0
Sc Sc3 1 0.50000000 0.16699900 0.80177300 1.0
Sc Sc4 1 0.00000000 0.66699900 0.19822700 1.0
Sc Sc5 1 0.00000000 0.32993750 0.32567700 1.0
Sc Sc6 1 0.00000000 0.32993750 0.67432300 1.0
Sc Sc7 1 0.00000000 0.66699900 0.80177300 1.0
Al Al8 1 0.50000000 0.50738750 0.26425900 1.0
Al Al9 1 0.50000000 0.50738750 0.73574100 1.0
Al Al10 1 0.74624850 0.91146350 0.00000000 1.0
Al Al11 1 0.25375150 0.91146350 0.00000000 1.0
Al Al12 1 0.00000000 0.00738750 0.26425900 1.0
Al Al13 1 0.00000000 0.00738750 0.73574100 1.0
Al Al14 1 0.24624850 0.41146350 0.00000000 1.0
Al Al15 1 0.75375150 0.41146350 0.00000000 1.0
Fe Fe16 1 0.50000000 0.66655100 0.00000000 1.0
Fe Fe17 1 0.26917950 0.08770450 0.50000000 1.0
Fe Fe18 1 0.73082050 0.08770450 0.50000000 1.0
Fe Fe19 1 0.50000000 0.32628900 0.50000000 1.0
Fe Fe20 1 0.00000000 0.16655100 0.00000000 1.0
Fe Fe21 1 0.76917950 0.58770450 0.50000000 1.0
Fe Fe22 1 0.23082050 0.58770450 0.50000000 1.0
Fe Fe23 1 0.00000000 0.82628900 0.50000000 1.0
|
297 | 45,173 |
mp-753230
| -1.836075 | 2.2938 |
LiFe(CO3)2
| 0.079192 |
['C', 'Fe', 'Li', 'O']
|
# generated using pymatgen
data_LiFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16427069
_cell_length_b 6.16427069
_cell_length_c 8.30347605
_cell_angle_alpha 82.67357696
_cell_angle_beta 82.67357696
_cell_angle_gamma 126.06705264
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(CO3)2
_chemical_formula_sum 'Li2 Fe2 C4 O12'
_cell_volume 244.74952340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54544400 0.71813400 0.65595600 1
Li Li1 1 0.71813400 0.54544400 0.15595600 1
Fe Fe2 1 0.17055800 0.90401400 0.50001500 1
Fe Fe3 1 0.90401400 0.17055800 0.00001500 1
C C4 1 0.94767300 0.61524100 0.78968100 1
C C5 1 0.99704400 0.15000000 0.70523700 1
C C6 1 0.61524100 0.94767300 0.28968100 1
C C7 1 0.15000000 0.99704400 0.20523700 1
O O8 1 0.84489800 0.45979900 0.94254000 1
O O9 1 0.20208700 0.84180700 0.74059600 1
O O10 1 0.18004100 0.35818300 0.75833400 1
O O11 1 0.75722400 0.96355900 0.81391500 1
O O12 1 0.04144500 0.12312800 0.55641200 1
O O13 1 0.80583200 0.55286700 0.67705400 1
O O14 1 0.45979900 0.84489800 0.44254000 1
O O15 1 0.35818300 0.18004100 0.25833400 1
O O16 1 0.55286700 0.80583200 0.17705400 1
O O17 1 0.84180700 0.20208700 0.24059600 1
O O18 1 0.96355900 0.75722400 0.31391500 1
O O19 1 0.12312800 0.04144500 0.05641200 1
| 9 | 9 |
# generated using pymatgen
data_LiFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59061200
_cell_length_b 10.98808400
_cell_length_c 8.30347605
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.33269701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(CO3)2
_chemical_formula_sum 'Li4 Fe4 C8 O24'
_cell_volume 489.49904717
_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 0.13178900 0.58634500 0.34404400 1.0
Li Li1 1 0.63178900 0.91365500 0.84404400 1.0
Li Li2 1 0.63178900 0.08634500 0.34404400 1.0
Li Li3 1 0.13178900 0.41365500 0.84404400 1.0
Fe Fe4 1 0.03728600 0.86672800 0.49998500 1.0
Fe Fe5 1 0.53728600 0.63327200 0.99998500 1.0
Fe Fe6 1 0.53728600 0.36672800 0.49998500 1.0
Fe Fe7 1 0.03728600 0.13327200 0.99998500 1.0
C C8 1 0.78145700 0.83378400 0.21031900 1.0
C C9 1 0.57352200 0.57647800 0.29476300 1.0
C C10 1 0.28145700 0.66621600 0.71031900 1.0
C C11 1 0.07352200 0.92352200 0.79476300 1.0
C C12 1 0.28145700 0.33378400 0.21031900 1.0
C C13 1 0.07352200 0.07647800 0.29476300 1.0
C C14 1 0.78145700 0.16621600 0.71031900 1.0
C C15 1 0.57352200 0.42352200 0.79476300 1.0
O O16 1 0.65234850 0.80745050 0.05746000 1.0
O O17 1 0.02194700 0.81986000 0.25940400 1.0
O O18 1 0.76911200 0.58907100 0.24166600 1.0
O O19 1 0.36039150 0.60316750 0.18608500 1.0
O O20 1 0.58228650 0.54084150 0.44358800 1.0
O O21 1 0.67934950 0.87351750 0.32294600 1.0
O O22 1 0.15234850 0.69254950 0.55746000 1.0
O O23 1 0.26911200 0.91092900 0.74166600 1.0
O O24 1 0.17934950 0.62648250 0.82294600 1.0
O O25 1 0.52194700 0.68014000 0.75940400 1.0
O O26 1 0.86039150 0.89683250 0.68608500 1.0
O O27 1 0.08228650 0.95915850 0.94358800 1.0
O O28 1 0.15234850 0.30745050 0.05746000 1.0
O O29 1 0.52194700 0.31986000 0.25940400 1.0
O O30 1 0.26911200 0.08907100 0.24166600 1.0
O O31 1 0.86039150 0.10316750 0.18608500 1.0
O O32 1 0.08228650 0.04084150 0.44358800 1.0
O O33 1 0.17934950 0.37351750 0.32294600 1.0
O O34 1 0.65234850 0.19254950 0.55746000 1.0
O O35 1 0.76911200 0.41092900 0.74166600 1.0
O O36 1 0.67934950 0.12648250 0.82294600 1.0
O O37 1 0.02194700 0.18014000 0.75940400 1.0
O O38 1 0.36039150 0.39683250 0.68608500 1.0
O O39 1 0.58228650 0.45915850 0.94358800 1.0
|
298 | 33,963 |
mp-862560
| -1.434959 | 0.208 |
Cu3Mo2(HO5)2
| 0.029643 |
['Cu', 'H', 'Mo', 'O']
|
# generated using pymatgen
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40273900
_cell_length_b 5.68633589
_cell_length_c 7.61052594
_cell_angle_alpha 103.42623327
_cell_angle_beta 106.50203247
_cell_angle_gamma 97.32935825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Mo2(HO5)2
_chemical_formula_sum 'Cu3 Mo2 H2 O10'
_cell_volume 213.30496880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22881600 0.08620600 0.19289200 1
Cu Cu1 1 0.77118400 0.91379400 0.80710800 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Mo Mo3 1 0.68554500 0.72083100 0.30809700 1
Mo Mo4 1 0.31445500 0.27916900 0.69190300 1
H H5 1 0.77083000 0.17334500 0.13233900 1
H H6 1 0.22917000 0.82665500 0.86766100 1
O O7 1 0.89283700 0.17928400 0.05803200 1
O O8 1 0.43681700 0.45412100 0.16748700 1
O O9 1 0.97893700 0.70344400 0.23687000 1
O O10 1 0.57213500 0.99808100 0.26888400 1
O O11 1 0.23082200 0.26579100 0.44455000 1
O O12 1 0.76917800 0.73420900 0.55545000 1
O O13 1 0.42786500 0.00191900 0.73111600 1
O O14 1 0.02106300 0.29655600 0.76313000 1
O O15 1 0.56318300 0.54587900 0.83251300 1
O O16 1 0.10716300 0.82071600 0.94196800 1
| 2 | 2 |
# generated using pymatgen
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40273900
_cell_length_b 5.68633589
_cell_length_c 7.61052594
_cell_angle_alpha 103.42623327
_cell_angle_beta 106.50203247
_cell_angle_gamma 97.32935825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Mo2(HO5)2
_chemical_formula_sum 'Cu3 Mo2 H2 O10'
_cell_volume 213.30496892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22881600 0.08620600 0.19289200 1.0
Cu Cu1 1 0.77118400 0.91379400 0.80710800 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo3 1 0.68554500 0.72083100 0.30809700 1.0
Mo Mo4 1 0.31445500 0.27916900 0.69190300 1.0
H H5 1 0.77083000 0.17334500 0.13233900 1.0
H H6 1 0.22917000 0.82665500 0.86766100 1.0
O O7 1 0.89283700 0.17928400 0.05803200 1.0
O O8 1 0.43681700 0.45412100 0.16748700 1.0
O O9 1 0.97893700 0.70344400 0.23687000 1.0
O O10 1 0.57213500 0.99808100 0.26888400 1.0
O O11 1 0.23082200 0.26579100 0.44455000 1.0
O O12 1 0.76917800 0.73420900 0.55545000 1.0
O O13 1 0.42786500 0.00191900 0.73111600 1.0
O O14 1 0.02106300 0.29655600 0.76313000 1.0
O O15 1 0.56318300 0.54587900 0.83251300 1.0
O O16 1 0.10716300 0.82071600 0.94196800 1.0
|
299 | 37,578 |
mp-1113480
| -1.623649 | 0.9802 |
Cs2AgMoCl6
| 0.043438 |
['Ag', 'Cl', 'Cs', 'Mo']
|
# generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44442302
_cell_length_b 7.44442302
_cell_length_c 7.44442302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgMoCl6
_chemical_formula_sum 'Cs2 Ag1 Mo1 Cl6'
_cell_volume 291.72801200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76439400 0.23560600 0.23560600 1
Cl Cl5 1 0.23560600 0.23560600 0.76439400 1
Cl Cl6 1 0.23560600 0.76439400 0.76439400 1
Cl Cl7 1 0.23560600 0.76439400 0.23560600 1
Cl Cl8 1 0.76439400 0.23560600 0.76439400 1
Cl Cl9 1 0.76439400 0.76439400 0.23560600 1
| 225 | 225 |
# generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52800400
_cell_length_b 10.52800400
_cell_length_c 10.52800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgMoCl6
_chemical_formula_sum 'Cs8 Ag4 Mo4 Cl24'
_cell_volume 1166.91204766
_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
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
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23560600 0.00000000 1.0
Cl Cl17 1 0.73560600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76439400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73560600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26439400 1.0
Cl Cl21 1 0.76439400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73560600 0.50000000 1.0
Cl Cl23 1 0.73560600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26439400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23560600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76439400 1.0
Cl Cl27 1 0.76439400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23560600 0.50000000 1.0
Cl Cl29 1 0.23560600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76439400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23560600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76439400 1.0
Cl Cl33 1 0.26439400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73560600 0.00000000 1.0
Cl Cl35 1 0.23560600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26439400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73560600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26439400 1.0
Cl Cl39 1 0.26439400 0.50000000 0.00000000 1.0
|
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